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

User:   hao@node245.cluster
Date:   Tue Jun  1 16:35:13 2021
Arch:   x86_64
Pid:    25313
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: 109.02 MiB
  Calculator: 745.36 MiB
    Density: 21.29 MiB
      Arrays: 4.10 MiB
      Localized functions: 15.65 MiB
      Mixer: 1.54 MiB
    Hamiltonian: 3.80 MiB
      Arrays: 2.68 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.12 MiB
    Wavefunctions: 720.27 MiB
      Arrays psit_nG: 577.53 MiB
      Eigensolver: 138.40 MiB
      Projections: 1.95 MiB
      Projectors: 2.39 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478864    1.632860   25.637657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.460100    1.996127   26.682401    ( 0.0000,  0.0000,  0.0000)
  74 O      3.478938    4.286235   24.434366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:22  +0.87   +inf  -671.354201    3      1      
iter:   2  16:44:24  -0.05  -0.98  -650.459433    35     1      
iter:   3  16:48:28  +0.31  -1.03  -696.379114    31     1      
iter:   4  16:52:31  -0.08  -1.10  -643.035232    3      1      
iter:   5  16:56:33  -0.73  -1.17  -610.749813    35     1      
iter:   6  17:00:37  -1.40  -1.39  -606.128740    36     1      
iter:   7  17:04:40  -1.59  -1.44  -606.281572    3      1      
iter:   8  17:08:43  -1.41  -1.47  -606.253351    37     1      
iter:   9  17:12:46  -1.43  -1.55  -607.083048    3      1      
iter:  10  17:16:48  -1.56  -1.62  -609.927612    3      1      
iter:  11  17:20:50  -1.88  -1.58  -606.498852    4      1      
iter:  12  17:24:53  -1.77  -1.87  -606.885143    4      1      
iter:  13  17:28:55  -1.92  -2.05  -606.797218    3      1      
iter:  14  17:32:56  -2.16  -2.19  -606.625077    3      1      
iter:  15  17:36:59  -2.42  -2.34  -606.610237    3      1      
iter:  16  17:41:01  -2.47  -2.38  -606.537115    3      1      
iter:  17  17:45:03  -2.64  -2.59  -606.529228    3      1      
iter:  18  17:49:04  -2.85  -2.66  -606.531274    3      1      
iter:  19  17:53:07  -3.11  -2.69  -606.524505    3      1      
iter:  20  17:57:08  -3.30  -2.72  -606.520152    2      1      
iter:  21  18:01:10  -3.44  -2.82  -606.526736    2      1      
iter:  22  18:05:12  -3.48  -2.78  -606.535426    3      1      
iter:  23  18:09:14  -3.52  -2.78  -606.527625    3      1      
iter:  24  18:13:15  -3.59  -2.95  -606.533870    2      1      
iter:  25  18:17:16  -3.73  -2.95  -606.530433    3      1      
iter:  26  18:21:16  -3.84  -3.07  -606.531944    2      1      
iter:  27  18:25:18  -3.83  -3.13  -606.532925    2      1      
iter:  28  18:29:19  -3.91  -3.23  -606.536495    3      1      
iter:  29  18:33:19  -4.01  -3.13  -606.532910    2      1      
iter:  30  18:37:20  -4.15  -3.45  -606.533332    2      1      
iter:  31  18:41:15  -4.36  -3.47  -606.532837    2      1      
iter:  32  18:45:11  -4.40  -3.46  -606.532806    2      1      
iter:  33  18:49:06  -4.54  -3.67  -606.532645    2      1      
iter:  34  18:53:04  -4.73  -3.74  -606.532743    2      1      
iter:  35  18:57:00  -4.94  -3.73  -606.532575    2      1      
iter:  36  19:01:01  -5.07  -3.83  -606.532613    2      1      
iter:  37  19:05:02  -5.16  -3.86  -606.532442    2      1      
iter:  38  19:09:04  -5.41  -3.84  -606.532511    2      1      
iter:  39  19:13:05  -5.62  -3.94  -606.532487    2      1      
iter:  40  19:17:08  -5.80  -3.96  -606.532560    2      1      
iter:  41  19:21:10  -5.97  -3.91  -606.532504    2      1      
iter:  42  19:25:12  -6.12  -3.95  -606.532497    2      1      
iter:  43  19:29:14  -6.37  -4.13  -606.532486    2      1      
iter:  44  19:33:15  -6.58  -4.17  -606.532555    2      1      
iter:  45  19:37:18  -6.70  -4.23  -606.532501    2      1      
iter:  46  19:41:18  -6.67  -4.38  -606.532603    2      1      
iter:  47  19:45:14  -6.98  -4.15  -606.532510    2      1      
iter:  48  19:49:09  -7.46  -4.53  -606.532519    2      1      

Converged after 48 iterations.

Dipole moment: (-56.482972, -36.968516, -0.094985) |e|*Ang

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

Kinetic:       +570.027046
Potential:     -661.871987
External:        +0.000000
XC:            -540.474550
Entropy (-ST):   -1.671158
Local:          +26.622550
--------------------------
Free energy:   -607.368098
Extrapolated:  -606.532519

Fermi level: -5.24968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29435    0.13552
  0   307     -5.28430    0.13016
  0   308     -5.28078    0.12825
  0   309     -5.24847    0.11044

  1   306     -5.46271    0.39725
  1   307     -5.42123    0.37669
  1   308     -5.37044    0.34217
  1   309     -5.34379    0.31970



Forces in eV/Ang:
  0 O    -0.00003    0.00870    0.07869
  1 Re    0.00016    0.12324   -2.93031
  2 Re    0.00005   -0.02646    1.94151
  3 O     3.38039    0.00171   -0.48604
  4 O    -3.38045    0.00169   -0.48607
  5 O    -0.00023   -0.11355    3.48503
  6 O     0.00010    0.10546   -3.00968
  7 Re   -0.00048   -0.04332   -0.26130
  8 Re    0.00067    0.29629   -1.10495
  9 O     3.43610   -0.06642   -0.15983
 10 O    -3.43572   -0.06625   -0.15872
 11 O     0.00038    0.22288    2.73796
 12 O    -0.00107    0.03351    0.16450
 13 Re    0.00358   -0.39856    0.12604
 14 Re   -0.00486   -0.00145    0.02031
 15 O    -0.02395    0.00227    0.02319
 16 O     0.02731    0.00215    0.02193
 17 O    -0.00094   -0.13847    1.10028
 18 O     0.00264   -0.00438   -0.04814
 19 Re   -0.00182   -0.02954   -0.09893
 20 Re    0.00458   -0.07091   -2.23156
 21 O    -0.06423    0.24470    0.36610
 22 O     0.06642    0.25033    0.36485
 23 O    -0.00135   -0.02180    0.10856
 24 O     0.00001    0.01746    0.11782
 25 Re    0.00009   -0.05444   -2.98269
 26 Re   -0.00008   -0.00323    2.04709
 27 O     3.38495   -0.04308   -0.44719
 28 O    -3.38496   -0.04304   -0.44727
 29 O    -0.00017    0.07835    3.43104
 30 O     0.00012   -0.02829   -3.05256
 31 Re   -0.00046   -0.03736   -0.22409
 32 Re    0.00074   -0.23546   -1.09967
 33 O     3.57657   -0.03638   -0.26913
 34 O    -3.57627   -0.03660   -0.26834
 35 O     0.00060   -0.03451    2.89817
 36 O    -0.00041   -0.13724    0.17795
 37 Re    0.00179    0.44551   -0.37091
 38 Re   -0.00488   -0.02869    0.00647
 39 O    -0.02041   -0.00741    0.02695
 40 O     0.02296   -0.00722    0.02529
 41 O     0.00506   -0.03743    0.08344
 42 O     0.00184   -0.00848   -0.00086
 43 Re    0.00772   -0.01234   -0.15336
 44 Re   -0.00722    0.17505   -0.08456
 45 O    -0.24725   -0.23953    0.32591
 46 O     0.24455   -0.25906    0.31687
 47 O    -0.00280    0.03169    0.03747
 48 O    -0.00005   -0.03012    0.11945
 49 Re    0.00006   -0.03883   -2.93229
 50 Re    0.00001    0.02814    1.94131
 51 O     3.37929    0.04221   -0.44832
 52 O    -3.37925    0.04219   -0.44834
 53 O    -0.00025   -0.03301    3.49165
 54 O     0.00006   -0.06777   -3.00506
 55 Re   -0.00039    0.06359   -0.16836
 56 Re    0.00122    0.05709   -0.42957
 57 O     3.42550    0.09285   -0.14990
 58 O    -3.42526    0.09294   -0.14911
 59 O     0.00018   -0.08591    2.61163
 60 O    -0.00006    0.07535   -0.04423
 61 Re   -0.00050    0.04782   -0.00310
 62 Re   -0.00364    0.00022    0.00899
 63 O     0.00637   -0.00973    0.00989
 64 O    -0.00455   -0.00954    0.00962
 65 O    -0.00085    0.07030   -0.13521
 66 O     0.00193    0.01504   -0.02372
 67 Re    0.01079   -0.01475   -0.06507
 68 Re    0.00128    0.16678    0.25187
 69 O    -0.02673   -0.00271   -0.01047
 70 O     0.00509    0.03013   -0.03655
 71 O    -0.00008    0.01090    0.09645
 72 N    -0.00029    0.01674   -0.00492
 73 N     0.00238   -0.16082   -0.25420
 74 O     0.01447   -0.10058   -0.01056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478848    1.634050   25.639698    ( 0.0000,  0.0000,  0.0000)
  73 N      3.460212    1.995329   26.680630    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479154    4.284725   24.434216    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:26:51  -3.93   +inf  -606.571438    3      1      
iter:   2  20:30:47  -3.12  -2.78  -607.830863    4      1      
iter:   3  20:34:49  -3.39  -1.97  -606.557897    3      1      
iter:   4  20:38:51  -3.87  -2.80  -606.534643    3      1      
iter:   5  20:42:52  -4.59  -3.67  -606.533917    2      1      
iter:   6  20:46:53  -4.89  -3.84  -606.533135    3      1      
iter:   7  20:50:56  -5.08  -3.86  -606.532755    2      1      
iter:   8  20:54:58  -5.29  -3.86  -606.532370    3      1      
iter:   9  20:58:59  -4.99  -3.95  -606.534404    2      1      
iter:  10  21:03:01  -5.50  -3.30  -606.532096    2      1      
iter:  11  21:07:02  -5.94  -4.04  -606.532050    2      1      
iter:  12  21:11:04  -6.54  -4.19  -606.532031    2      1      
iter:  13  21:15:04  -6.56  -4.20  -606.531983    2      1      
iter:  14  21:19:01  -6.37  -4.54  -606.532006    2      1      
iter:  15  21:22:59  -6.46  -4.61  -606.532011    2      1      
iter:  16  21:26:52  -6.83  -4.49  -606.532048    2      1      
iter:  17  21:30:45  -7.01  -4.42  -606.532019    2      1      
iter:  18  21:34:38  -7.39  -4.79  -606.532009    2      1      
iter:  19  21:38:30  -7.64  -4.89  -606.531996    2      1      

Converged after 19 iterations.

Dipole moment: (-56.482676, -36.967604, -0.095891) |e|*Ang

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

Kinetic:       +570.927017
Potential:     -662.627986
External:        +0.000000
XC:            -540.631111
Entropy (-ST):   -1.671099
Local:          +26.635634
--------------------------
Free energy:   -607.367545
Extrapolated:  -606.531996

Fermi level: -5.25062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29524    0.13550
  0   307     -5.28530    0.13019
  0   308     -5.28168    0.12823
  0   309     -5.24946    0.11047

  1   306     -5.46355    0.39721
  1   307     -5.42216    0.37668
  1   308     -5.37140    0.34218
  1   309     -5.34473    0.31970



Forces in eV/Ang:
  0 O    -0.00003    0.00863    0.07625
  1 Re    0.00016    0.12344   -2.93157
  2 Re    0.00005   -0.02634    1.93469
  3 O     3.38292    0.00170   -0.48994
  4 O    -3.38297    0.00169   -0.48997
  5 O    -0.00023   -0.11360    3.48842
  6 O     0.00010    0.10532   -3.00629
  7 Re   -0.00049   -0.04330   -0.25929
  8 Re    0.00067    0.29591   -1.10477
  9 O     3.43811   -0.06613   -0.15880
 10 O    -3.43773   -0.06596   -0.15768
 11 O     0.00038    0.22257    2.73847
 12 O    -0.00107    0.03426    0.16845
 13 Re    0.00357   -0.39666    0.12645
 14 Re   -0.00486   -0.00091    0.02021
 15 O    -0.02592    0.00259    0.02292
 16 O     0.02928    0.00248    0.02166
 17 O    -0.00093   -0.13953    1.10189
 18 O     0.00265   -0.00399   -0.04736
 19 Re   -0.00184   -0.03277   -0.09833
 20 Re    0.00468   -0.07234   -2.23354
 21 O    -0.06568    0.24376    0.36742
 22 O     0.06782    0.24938    0.36616
 23 O    -0.00135   -0.02163    0.10740
 24 O     0.00001    0.01745    0.11529
 25 Re    0.00009   -0.05444   -2.98373
 26 Re   -0.00009   -0.00330    2.04032
 27 O     3.38754   -0.04297   -0.45109
 28 O    -3.38754   -0.04293   -0.45117
 29 O    -0.00017    0.07839    3.43468
 30 O     0.00012   -0.02829   -3.04934
 31 Re   -0.00046   -0.03733   -0.22248
 32 Re    0.00073   -0.23521   -1.09955
 33 O     3.57857   -0.03629   -0.26863
 34 O    -3.57827   -0.03652   -0.26784
 35 O     0.00060   -0.03459    2.89965
 36 O    -0.00041   -0.13772    0.18227
 37 Re    0.00182    0.44656   -0.37124
 38 Re   -0.00488   -0.02909    0.00732
 39 O    -0.02178   -0.00721    0.02839
 40 O     0.02432   -0.00702    0.02671
 41 O     0.00497   -0.03820    0.07780
 42 O     0.00187   -0.00934   -0.00083
 43 Re    0.00755   -0.01158   -0.15362
 44 Re   -0.00688    0.17220   -0.09849
 45 O    -0.24654   -0.23924    0.32779
 46 O     0.24397   -0.25847    0.31897
 47 O    -0.00280    0.02979    0.03943
 48 O    -0.00005   -0.03005    0.11714
 49 Re    0.00005   -0.03901   -2.93351
 50 Re    0.00001    0.02809    1.93441
 51 O     3.38188    0.04211   -0.45225
 52 O    -3.38184    0.04209   -0.45227
 53 O    -0.00025   -0.03300    3.49545
 54 O     0.00006   -0.06760   -3.00178
 55 Re   -0.00039    0.06356   -0.16655
 56 Re    0.00122    0.05719   -0.42876
 57 O     3.42754    0.09247   -0.14891
 58 O    -3.42729    0.09256   -0.14811
 59 O     0.00018   -0.08565    2.61126
 60 O    -0.00007    0.07547   -0.04380
 61 Re   -0.00045    0.04585   -0.00350
 62 Re   -0.00364    0.00007    0.00851
 63 O     0.00525   -0.01034    0.01039
 64 O    -0.00343   -0.01014    0.01010
 65 O    -0.00088    0.07036   -0.13545
 66 O     0.00195    0.01585   -0.02047
 67 Re    0.01062   -0.01095   -0.06516
 68 Re    0.00142    0.16911    0.25771
 69 O    -0.02403   -0.00400   -0.00675
 70 O     0.00261    0.02842   -0.03239
 71 O    -0.00007    0.01234    0.09381
 72 N    -0.00165   -0.18255   -0.58428
 73 N    -0.00711    0.03924    0.31317
 74 O     0.01915   -0.09464    0.01082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478830    1.633957   25.638400    ( 0.0000,  0.0000,  0.0000)
  73 N      3.460248    1.995768   26.682165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479331    4.283675   24.434213    ( 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  22:00:47  -4.30   +inf  -606.547422    3      1      
iter:   2  22:04:49  -3.56  -2.99  -607.019321    3      1      
iter:   3  22:08:50  -3.83  -2.18  -606.545819    3      1      
iter:   4  22:12:52  -4.27  -2.97  -606.533383    3      1      
iter:   5  22:16:56  -4.94  -3.95  -606.533195    2      1      
iter:   6  22:20:58  -5.22  -3.94  -606.532984    2      1      
iter:   7  22:25:02  -5.46  -4.04  -606.532959    2      1      
iter:   8  22:28:58  -5.51  -4.02  -606.532950    2      1      
iter:   9  22:32:55  -5.97  -4.01  -606.532946    2      1      
iter:  10  22:36:53  -5.90  -3.81  -606.532821    2      1      
iter:  11  22:40:49  -6.17  -4.35  -606.532764    2      1      
iter:  12  22:44:46  -6.81  -4.34  -606.532772    2      1      
iter:  13  22:48:39  -6.97  -4.51  -606.532782    2      1      
iter:  14  22:52:36  -6.74  -4.68  -606.532795    2      1      
iter:  15  22:56:39  -6.94  -4.54  -606.532786    2      1      
iter:  16  23:00:31  -6.93  -4.14  -606.532792    2      1      
iter:  17  23:04:20  -7.22  -4.78  -606.532772    2      1      
iter:  18  23:08:07  -7.48  -4.86  -606.532774    2      1      

Converged after 18 iterations.

Dipole moment: (-56.482683, -36.968466, -0.094120) |e|*Ang

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

Kinetic:       +570.512381
Potential:     -662.301774
External:        +0.000000
XC:            -540.541213
Entropy (-ST):   -1.671120
Local:          +26.633392
--------------------------
Free energy:   -607.368334
Extrapolated:  -606.532774

Fermi level: -5.24887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29352    0.13552
  0   307     -5.28356    0.13019
  0   308     -5.27996    0.12825
  0   309     -5.24769    0.11046

  1   306     -5.46176    0.39719
  1   307     -5.42044    0.37670
  1   308     -5.36964    0.34217
  1   309     -5.34297    0.31969



Forces in eV/Ang:
  0 O    -0.00003    0.00863    0.07652
  1 Re    0.00016    0.12355   -2.93114
  2 Re    0.00005   -0.02636    1.93723
  3 O     3.38262    0.00170   -0.48940
  4 O    -3.38268    0.00169   -0.48943
  5 O    -0.00023   -0.11358    3.48819
  6 O     0.00010    0.10534   -3.00656
  7 Re   -0.00049   -0.04332   -0.25951
  8 Re    0.00067    0.29593   -1.10506
  9 O     3.43841   -0.06610   -0.15905
 10 O    -3.43803   -0.06593   -0.15794
 11 O     0.00038    0.22257    2.73867
 12 O    -0.00107    0.03425    0.16848
 13 Re    0.00356   -0.39670    0.12739
 14 Re   -0.00486   -0.00096    0.02084
 15 O    -0.02607    0.00263    0.02355
 16 O     0.02943    0.00251    0.02229
 17 O    -0.00092   -0.13970    1.10379
 18 O     0.00266   -0.00400   -0.04624
 19 Re   -0.00184   -0.03252   -0.10191
 20 Re    0.00472   -0.07211   -2.23306
 21 O    -0.06548    0.24436    0.36280
 22 O     0.06760    0.24995    0.36153
 23 O    -0.00135   -0.02158    0.10637
 24 O     0.00001    0.01748    0.11558
 25 Re    0.00009   -0.05448   -2.98327
 26 Re   -0.00009   -0.00330    2.04284
 27 O     3.38723   -0.04297   -0.45053
 28 O    -3.38723   -0.04293   -0.45060
 29 O    -0.00017    0.07837    3.43436
 30 O     0.00012   -0.02830   -3.04957
 31 Re   -0.00046   -0.03730   -0.22271
 32 Re    0.00073   -0.23530   -1.09976
 33 O     3.57882   -0.03629   -0.26889
 34 O    -3.57852   -0.03651   -0.26810
 35 O     0.00060   -0.03459    2.89972
 36 O    -0.00041   -0.13761    0.18211
 37 Re    0.00184    0.44666   -0.37034
 38 Re   -0.00488   -0.02914    0.00762
 39 O    -0.02153   -0.00725    0.02893
 40 O     0.02408   -0.00706    0.02725
 41 O     0.00491   -0.03869    0.07803
 42 O     0.00189   -0.00942    0.00006
 43 Re    0.00742   -0.01239   -0.15549
 44 Re   -0.00665    0.17080   -0.10615
 45 O    -0.24613   -0.24006    0.32249
 46 O     0.24365   -0.25899    0.31387
 47 O    -0.00277    0.03036    0.03680
 48 O    -0.00005   -0.03006    0.11744
 49 Re    0.00005   -0.03910   -2.93310
 50 Re    0.00001    0.02812    1.93696
 51 O     3.38157    0.04211   -0.45170
 52 O    -3.38153    0.04209   -0.45172
 53 O    -0.00025   -0.03301    3.49516
 54 O     0.00006   -0.06761   -3.00199
 55 Re   -0.00039    0.06356   -0.16672
 56 Re    0.00122    0.05724   -0.42898
 57 O     3.42782    0.09244   -0.14916
 58 O    -3.42758    0.09252   -0.14836
 59 O     0.00018   -0.08567    2.61139
 60 O    -0.00008    0.07533   -0.04378
 61 Re   -0.00040    0.04620   -0.00341
 62 Re   -0.00364    0.00014    0.00901
 63 O     0.00534   -0.01036    0.01097
 64 O    -0.00352   -0.01016    0.01068
 65 O    -0.00088    0.07063   -0.13313
 66 O     0.00196    0.01601   -0.01960
 67 Re    0.01047   -0.01083   -0.06766
 68 Re    0.00153    0.17027    0.25254
 69 O    -0.02493   -0.00510   -0.00857
 70 O     0.00370    0.02698   -0.03384
 71 O    -0.00006    0.01182    0.09204
 72 N    -0.00044   -0.05400   -0.20389
 73 N    -0.00066   -0.10153   -0.07591
 74 O     0.02182   -0.09128    0.02171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478795    1.634759   25.638103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.460399    1.995789   26.683058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479882    4.280986   24.434541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:18:30  -4.59   +inf  -606.537114    3      1      
iter:   2  23:22:34  -4.12  -3.27  -606.640071    3      1      
iter:   3  23:26:35  -4.29  -2.51  -606.541497    3      1      
iter:   4  23:30:36  -4.73  -3.08  -606.532907    3      1      
iter:   5  23:34:38  -5.37  -4.31  -606.532900    2      1      
iter:   6  23:38:41  -5.77  -4.42  -606.532878    2      1      
iter:   7  23:42:44  -6.07  -4.47  -606.532902    2      1      
iter:   8  23:46:44  -6.10  -4.51  -606.532958    2      1      
iter:   9  23:50:40  -6.69  -4.18  -606.532891    2      1      
iter:  10  23:54:36  -6.86  -4.18  -606.532921    2      1      
iter:  11  23:58:33  -7.07  -4.56  -606.532899    2      1      
iter:  12  00:02:30  -7.47  -4.99  -606.532893    2      1      

Converged after 12 iterations.

Dipole moment: (-56.482784, -36.968259, -0.093784) |e|*Ang

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

Kinetic:       +570.314800
Potential:     -662.137394
External:        +0.000000
XC:            -540.507430
Entropy (-ST):   -1.671163
Local:          +26.632712
--------------------------
Free energy:   -607.368475
Extrapolated:  -606.532893

Fermi level: -5.24861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29324    0.13551
  0   307     -5.28322    0.13015
  0   308     -5.27969    0.12824
  0   309     -5.24736    0.11042

  1   306     -5.46161    0.39724
  1   307     -5.42020    0.37671
  1   308     -5.36935    0.34215
  1   309     -5.34271    0.31969



Forces in eV/Ang:
  0 O    -0.00003    0.00859    0.07598
  1 Re    0.00016    0.12368   -2.93080
  2 Re    0.00005   -0.02633    1.93658
  3 O     3.38298    0.00170   -0.48923
  4 O    -3.38304    0.00169   -0.48926
  5 O    -0.00023   -0.11355    3.48918
  6 O     0.00009    0.10539   -3.00493
  7 Re   -0.00049   -0.04333   -0.25890
  8 Re    0.00067    0.29586   -1.10452
  9 O     3.43810   -0.06615   -0.15878
 10 O    -3.43772   -0.06598   -0.15767
 11 O     0.00038    0.22247    2.73811
 12 O    -0.00107    0.03373    0.16787
 13 Re    0.00354   -0.39627    0.12632
 14 Re   -0.00487   -0.00095    0.02003
 15 O    -0.02605    0.00261    0.02280
 16 O     0.02942    0.00249    0.02154
 17 O    -0.00087   -0.13957    1.10166
 18 O     0.00267   -0.00420   -0.04723
 19 Re   -0.00179   -0.03247   -0.09885
 20 Re    0.00484   -0.07293   -2.22980
 21 O    -0.06537    0.24390    0.36582
 22 O     0.06740    0.24947    0.36474
 23 O    -0.00121   -0.02183    0.10888
 24 O     0.00001    0.01748    0.11510
 25 Re    0.00009   -0.05457   -2.98294
 26 Re   -0.00008   -0.00332    2.04221
 27 O     3.38758   -0.04296   -0.45038
 28 O    -3.38758   -0.04292   -0.45046
 29 O    -0.00016    0.07844    3.43523
 30 O     0.00012   -0.02829   -3.04798
 31 Re   -0.00045   -0.03734   -0.22216
 32 Re    0.00071   -0.23536   -1.09927
 33 O     3.57856   -0.03631   -0.26863
 34 O    -3.57826   -0.03652   -0.26784
 35 O     0.00060   -0.03461    2.89920
 36 O    -0.00041   -0.13745    0.18177
 37 Re    0.00193    0.44770   -0.37013
 38 Re   -0.00489   -0.02908    0.00684
 39 O    -0.02165   -0.00722    0.02826
 40 O     0.02421   -0.00705    0.02657
 41 O     0.00495   -0.04051    0.07531
 42 O     0.00198   -0.00940   -0.00120
 43 Re    0.00716   -0.01145   -0.15304
 44 Re   -0.00670    0.17344   -0.10291
 45 O    -0.24531   -0.24143    0.32222
 46 O     0.24304   -0.25941    0.31477
 47 O    -0.00241    0.03022    0.03939
 48 O    -0.00005   -0.03001    0.11695
 49 Re    0.00005   -0.03911   -2.93274
 50 Re    0.00001    0.02811    1.93633
 51 O     3.38193    0.04210   -0.45154
 52 O    -3.38189    0.04208   -0.45157
 53 O    -0.00025   -0.03315    3.49618
 54 O     0.00006   -0.06768   -3.00041
 55 Re   -0.00038    0.06362   -0.16622
 56 Re    0.00123    0.05737   -0.42844
 57 O     3.42749    0.09251   -0.14890
 58 O    -3.42724    0.09259   -0.14810
 59 O     0.00018   -0.08554    2.61087
 60 O    -0.00010    0.07538   -0.04414
 61 Re   -0.00025    0.04581   -0.00509
 62 Re   -0.00366    0.00010    0.00833
 63 O     0.00526   -0.01042    0.01037
 64 O    -0.00345   -0.01019    0.01006
 65 O    -0.00090    0.07028   -0.13454
 66 O     0.00198    0.01591   -0.02057
 67 Re    0.01022   -0.01131   -0.06590
 68 Re    0.00185    0.17119    0.26028
 69 O    -0.02647   -0.00620   -0.00347
 70 O     0.00573    0.02470   -0.02707
 71 O     0.00008    0.01238    0.09486
 72 N    -0.00061   -0.01757   -0.10059
 73 N     0.00094   -0.13997   -0.17238
 74 O     0.03002   -0.08907    0.02639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478621    1.638849   25.637395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461130    1.995546   26.686669    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482695    4.268194   24.436230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:44  -3.33   +inf  -606.573063    3      1      
iter:   2  00:48:46  -3.00  -2.73  -608.397098    3      1      
iter:   3  00:52:48  -3.32  -1.89  -606.543612    3      1      
iter:   4  00:56:50  -3.89  -2.99  -606.532862    3      1      
iter:   5  01:00:52  -4.51  -3.67  -606.532556    2      1      
iter:   6  01:04:52  -4.77  -3.85  -606.532188    2      1      
iter:   7  01:08:48  -5.07  -4.01  -606.532162    2      1      
iter:   8  01:12:44  -4.95  -3.97  -606.534103    2      1      
iter:   9  01:16:41  -5.51  -3.39  -606.532139    2      1      
iter:  10  01:20:37  -5.66  -3.84  -606.531948    2      1      
iter:  11  01:24:33  -5.90  -3.94  -606.532015    2      1      
iter:  12  01:28:29  -6.17  -4.12  -606.531947    2      1      
iter:  13  01:32:25  -6.25  -4.37  -606.531949    2      1      
iter:  14  01:36:21  -6.31  -4.44  -606.532156    2      1      
iter:  15  01:40:18  -6.62  -3.94  -606.531947    2      1      
iter:  16  01:44:15  -6.76  -4.24  -606.531955    2      1      
iter:  17  01:48:10  -6.98  -4.47  -606.531986    2      1      
iter:  18  01:52:06  -7.04  -4.60  -606.531967    2      1      
iter:  19  01:56:00  -7.22  -4.72  -606.531963    2      1      
iter:  20  01:59:50  -7.51  -4.84  -606.531972    2      1      

Converged after 20 iterations.

Dipole moment: (-56.483170, -36.964170, -0.095225) |e|*Ang

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

Kinetic:       +569.947111
Potential:     -661.848946
External:        +0.000000
XC:            -540.426445
Entropy (-ST):   -1.671312
Local:          +26.631964
--------------------------
Free energy:   -607.367628
Extrapolated:  -606.531972

Fermi level: -5.25022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29469    0.13542
  0   307     -5.28512    0.13031
  0   308     -5.28116    0.12816
  0   309     -5.24927    0.11059

  1   306     -5.46287    0.39709
  1   307     -5.42156    0.37657
  1   308     -5.37120    0.34234
  1   309     -5.34436    0.31972



Forces in eV/Ang:
  0 O    -0.00005    0.00863    0.07697
  1 Re    0.00017    0.12413   -2.93213
  2 Re    0.00005   -0.02627    1.93559
  3 O     3.38248    0.00168   -0.48988
  4 O    -3.38254    0.00166   -0.48991
  5 O    -0.00023   -0.11361    3.48790
  6 O     0.00008    0.10516   -3.00783
  7 Re   -0.00048   -0.04326   -0.25985
  8 Re    0.00067    0.29539   -1.10512
  9 O     3.43839   -0.06615   -0.15902
 10 O    -3.43802   -0.06598   -0.15791
 11 O     0.00039    0.22273    2.73840
 12 O    -0.00108    0.03333    0.16641
 13 Re    0.00342   -0.39647    0.12703
 14 Re   -0.00490   -0.00141    0.01918
 15 O    -0.02606    0.00273    0.02330
 16 O     0.02947    0.00258    0.02204
 17 O    -0.00088   -0.14350    1.10249
 18 O     0.00278   -0.00357   -0.04596
 19 Re   -0.00193   -0.03195   -0.10114
 20 Re    0.00624   -0.06861   -2.24079
 21 O    -0.06370    0.24391    0.36046
 22 O     0.06536    0.24937    0.35968
 23 O    -0.00124   -0.02222    0.10423
 24 O     0.00002    0.01760    0.11630
 25 Re    0.00009   -0.05492   -2.98426
 26 Re   -0.00009   -0.00339    2.04128
 27 O     3.38708   -0.04294   -0.45102
 28 O    -3.38707   -0.04290   -0.45109
 29 O    -0.00014    0.07859    3.43330
 30 O     0.00013   -0.02825   -3.05094
 31 Re   -0.00042   -0.03733   -0.22300
 32 Re    0.00063   -0.23531   -1.09981
 33 O     3.57867   -0.03628   -0.26890
 34 O    -3.57837   -0.03647   -0.26811
 35 O     0.00058   -0.03469    2.89916
 36 O    -0.00042   -0.13787    0.18115
 37 Re    0.00236    0.45187   -0.36636
 38 Re   -0.00495   -0.02892    0.00703
 39 O    -0.02126   -0.00730    0.02854
 40 O     0.02386   -0.00721    0.02676
 41 O     0.00365   -0.04484    0.07364
 42 O     0.00229   -0.00967    0.00067
 43 Re    0.00467   -0.00990   -0.15576
 44 Re   -0.00283    0.17052   -0.09039
 45 O    -0.24391   -0.24995    0.31113
 46 O     0.24337   -0.26398    0.30657
 47 O    -0.00234    0.03002    0.03562
 48 O    -0.00003   -0.03013    0.11826
 49 Re    0.00002   -0.03912   -2.93403
 50 Re    0.00000    0.02812    1.93539
 51 O     3.38146    0.04211   -0.45218
 52 O    -3.38142    0.04210   -0.45221
 53 O    -0.00024   -0.03338    3.49438
 54 O     0.00006   -0.06761   -3.00345
 55 Re   -0.00035    0.06364   -0.16716
 56 Re    0.00123    0.05775   -0.42892
 57 O     3.42761    0.09243   -0.14915
 58 O    -3.42737    0.09248   -0.14835
 59 O     0.00019   -0.08572    2.61090
 60 O    -0.00021    0.07496   -0.04423
 61 Re    0.00044    0.04665   -0.00928
 62 Re   -0.00368    0.00045    0.00863
 63 O     0.00532   -0.01056    0.01132
 64 O    -0.00355   -0.01022    0.01088
 65 O    -0.00110    0.06715   -0.13270
 66 O     0.00211    0.01505   -0.02021
 67 Re    0.00783   -0.01110   -0.07179
 68 Re    0.00370    0.18080    0.25734
 69 O    -0.03076   -0.01414    0.00117
 70 O     0.01266    0.01177   -0.01761
 71 O     0.00016    0.01279    0.09284
 72 N    -0.00054    0.10565    0.26113
 73 N     0.00051   -0.25305   -0.52842
 74 O     0.01544    0.02602   -0.01296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478611    1.639360   25.638635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461100    1.995147   26.685483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482720    4.269023   24.436016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:14  -4.01   +inf  -606.707827    3      1      
iter:   2  02:14:15  -2.35  -2.40  -614.896422    3      1      
iter:   3  02:18:17  -2.70  -1.60  -606.546563    3      1      
iter:   4  02:22:18  -3.42  -2.96  -606.537710    3      1      
iter:   5  02:26:15  -3.85  -3.24  -606.534633    3      1      
iter:   6  02:30:11  -4.23  -3.61  -606.533841    2      1      
iter:   7  02:34:08  -4.51  -3.86  -606.533225    2      1      
iter:   8  02:38:05  -4.79  -4.07  -606.533007    2      1      
iter:   9  02:42:02  -5.24  -4.17  -606.533371    2      1      
iter:  10  02:45:57  -5.38  -3.68  -606.532754    2      1      
iter:  11  02:49:53  -5.55  -4.19  -606.532848    2      1      
iter:  12  02:53:50  -5.86  -4.06  -606.532727    2      1      
iter:  13  02:57:48  -6.12  -4.14  -606.532672    2      1      
iter:  14  03:01:45  -6.22  -4.27  -606.532628    2      1      
iter:  15  03:05:41  -6.51  -4.50  -606.532655    2      1      
iter:  16  03:09:44  -6.57  -4.37  -606.532586    2      1      
iter:  17  03:13:46  -6.71  -4.50  -606.532631    2      1      
iter:  18  03:17:38  -6.93  -4.63  -606.532629    2      1      
iter:  19  03:21:30  -6.99  -4.47  -606.532635    2      1      
iter:  20  03:25:21  -7.21  -4.96  -606.532637    2      1      
iter:  21  03:29:12  -7.46  -4.96  -606.532647    1      1      

Converged after 21 iterations.

Dipole moment: (-56.483168, -36.963915, -0.096015) |e|*Ang

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

Kinetic:       +570.353583
Potential:     -662.173611
External:        +0.000000
XC:            -540.509951
Entropy (-ST):   -1.671259
Local:          +26.632961
--------------------------
Free energy:   -607.368277
Extrapolated:  -606.532647

Fermi level: -5.25088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29543    0.13546
  0   307     -5.28557    0.13019
  0   308     -5.28193    0.12822
  0   309     -5.24971    0.11046

  1   306     -5.46380    0.39720
  1   307     -5.42237    0.37665
  1   308     -5.37171    0.34222
  1   309     -5.34501    0.31972



Forces in eV/Ang:
  0 O    -0.00005    0.00857    0.07631
  1 Re    0.00017    0.12416   -2.93236
  2 Re    0.00005   -0.02631    1.93337
  3 O     3.38268    0.00168   -0.49084
  4 O    -3.38274    0.00167   -0.49087
  5 O    -0.00023   -0.11360    3.48839
  6 O     0.00008    0.10524   -3.00618
  7 Re   -0.00049   -0.04323   -0.25932
  8 Re    0.00067    0.29554   -1.10491
  9 O     3.43814   -0.06617   -0.15901
 10 O    -3.43777   -0.06600   -0.15791
 11 O     0.00039    0.22255    2.73825
 12 O    -0.00108    0.03309    0.16680
 13 Re    0.00344   -0.39647    0.12678
 14 Re   -0.00491   -0.00122    0.01962
 15 O    -0.02597    0.00272    0.02273
 16 O     0.02937    0.00257    0.02148
 17 O    -0.00084   -0.14261    1.10126
 18 O     0.00277   -0.00383   -0.04630
 19 Re   -0.00184   -0.03222   -0.09843
 20 Re    0.00621   -0.07121   -2.24064
 21 O    -0.06464    0.24369    0.36544
 22 O     0.06632    0.24919    0.36484
 23 O    -0.00108   -0.02234    0.10581
 24 O     0.00002    0.01759    0.11566
 25 Re    0.00009   -0.05494   -2.98450
 26 Re   -0.00008   -0.00337    2.03907
 27 O     3.38729   -0.04291   -0.45197
 28 O    -3.38728   -0.04287   -0.45205
 29 O    -0.00014    0.07862    3.43384
 30 O     0.00013   -0.02829   -3.04924
 31 Re   -0.00043   -0.03731   -0.22259
 32 Re    0.00063   -0.23547   -1.09960
 33 O     3.57844   -0.03629   -0.26888
 34 O    -3.57814   -0.03648   -0.26809
 35 O     0.00058   -0.03463    2.89923
 36 O    -0.00042   -0.13765    0.18163
 37 Re    0.00238    0.45202   -0.36583
 38 Re   -0.00495   -0.02893    0.00746
 39 O    -0.02128   -0.00727    0.02805
 40 O     0.02387   -0.00718    0.02626
 41 O     0.00378   -0.04482    0.07213
 42 O     0.00234   -0.00966    0.00020
 43 Re    0.00481   -0.00996   -0.15306
 44 Re   -0.00179    0.16678   -0.09177
 45 O    -0.24367   -0.24932    0.31500
 46 O     0.24306   -0.26317    0.31076
 47 O    -0.00221    0.02994    0.03809
 48 O    -0.00004   -0.03006    0.11765
 49 Re    0.00002   -0.03914   -2.93428
 50 Re    0.00000    0.02813    1.93317
 51 O     3.38167    0.04208   -0.45315
 52 O    -3.38163    0.04206   -0.45317
 53 O    -0.00024   -0.03340    3.49488
 54 O     0.00005   -0.06760   -3.00176
 55 Re   -0.00035    0.06360   -0.16673
 56 Re    0.00123    0.05778   -0.42852
 57 O     3.42733    0.09246   -0.14914
 58 O    -3.42710    0.09250   -0.14834
 59 O     0.00019   -0.08557    2.61086
 60 O    -0.00021    0.07515   -0.04415
 61 Re    0.00044    0.04612   -0.00891
 62 Re   -0.00370    0.00023    0.00876
 63 O     0.00537   -0.01056    0.01059
 64 O    -0.00360   -0.01021    0.01015
 65 O    -0.00108    0.06788   -0.13409
 66 O     0.00211    0.01531   -0.02040
 67 Re    0.00797   -0.01109   -0.06886
 68 Re    0.00369    0.17942    0.26230
 69 O    -0.03092   -0.01261    0.00450
 70 O     0.01269    0.01319   -0.01404
 71 O     0.00027    0.01300    0.09417
 72 N    -0.00128   -0.00175   -0.08116
 73 N    -0.00344   -0.13242   -0.17719
 74 O     0.01658    0.02461   -0.00624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478507    1.641771   25.638909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461313    1.994910   26.686671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483960    4.265870   24.436161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:39:40  -4.34   +inf  -606.535141    2      1      
iter:   2  03:43:44  -4.01  -3.25  -606.704665    3      1      
iter:   3  03:47:45  -4.23  -2.41  -606.533117    3      1      
iter:   4  03:51:40  -4.94  -3.67  -606.532375    2      1      
iter:   5  03:55:37  -5.40  -4.49  -606.532314    2      1      
iter:   6  03:59:35  -5.66  -4.65  -606.532308    2      1      
iter:   7  04:03:32  -6.06  -4.79  -606.532325    2      1      
iter:   8  04:07:28  -6.34  -4.87  -606.532338    2      1      
iter:   9  04:11:24  -6.88  -4.58  -606.532405    2      1      
iter:  10  04:15:21  -6.90  -4.26  -606.532375    2      1      
iter:  11  04:19:18  -7.13  -4.85  -606.532356    2      1      
iter:  12  04:23:15  -7.40  -5.05  -606.532360    2      1      
iter:  13  04:27:13  -7.59  -5.14  -606.532351    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483277, -36.963245, -0.095957) |e|*Ang

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

Kinetic:       +570.402922
Potential:     -662.216629
External:        +0.000000
XC:            -540.515717
Entropy (-ST):   -1.671317
Local:          +26.632732
--------------------------
Free energy:   -607.368009
Extrapolated:  -606.532351

Fermi level: -5.25068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29525    0.13547
  0   307     -5.28530    0.13016
  0   308     -5.28175    0.12824
  0   309     -5.24942    0.11041

  1   306     -5.46364    0.39722
  1   307     -5.42224    0.37670
  1   308     -5.37145    0.34218
  1   309     -5.34479    0.31970



Forces in eV/Ang:
  0 O    -0.00006    0.00857    0.07588
  1 Re    0.00018    0.12443   -2.93123
  2 Re    0.00005   -0.02629    1.93612
  3 O     3.38288    0.00168   -0.48955
  4 O    -3.38294    0.00166   -0.48958
  5 O    -0.00024   -0.11356    3.48957
  6 O     0.00007    0.10525   -3.00566
  7 Re   -0.00049   -0.04322   -0.25936
  8 Re    0.00068    0.29553   -1.10431
  9 O     3.43829   -0.06614   -0.15876
 10 O    -3.43793   -0.06598   -0.15766
 11 O     0.00039    0.22260    2.73847
 12 O    -0.00107    0.03289    0.16690
 13 Re    0.00339   -0.39622    0.12718
 14 Re   -0.00494   -0.00115    0.02035
 15 O    -0.02603    0.00275    0.02328
 16 O     0.02946    0.00258    0.02204
 17 O    -0.00077   -0.14350    1.10180
 18 O     0.00279   -0.00376   -0.04598
 19 Re   -0.00182   -0.03212   -0.09901
 20 Re    0.00667   -0.07232   -2.24347
 21 O    -0.06442    0.24395    0.36392
 22 O     0.06591    0.24933    0.36360
 23 O    -0.00088   -0.02255    0.10513
 24 O     0.00002    0.01763    0.11529
 25 Re    0.00009   -0.05506   -2.98328
 26 Re   -0.00008   -0.00339    2.04185
 27 O     3.38748   -0.04292   -0.45070
 28 O    -3.38747   -0.04288   -0.45077
 29 O    -0.00013    0.07869    3.43480
 30 O     0.00013   -0.02825   -3.04888
 31 Re   -0.00041   -0.03733   -0.22252
 32 Re    0.00059   -0.23561   -1.09908
 33 O     3.57858   -0.03631   -0.26863
 34 O    -3.57828   -0.03648   -0.26784
 35 O     0.00057   -0.03468    2.89944
 36 O    -0.00041   -0.13754    0.18193
 37 Re    0.00259    0.45332   -0.36449
 38 Re   -0.00498   -0.02897    0.00801
 39 O    -0.02134   -0.00726    0.02843
 40 O     0.02395   -0.00722    0.02661
 41 O     0.00336   -0.04648    0.07097
 42 O     0.00252   -0.00999    0.00009
 43 Re    0.00407   -0.01007   -0.15328
 44 Re   -0.00219    0.17099   -0.10178
 45 O    -0.24259   -0.25278    0.30888
 46 O     0.24279   -0.26419    0.30702
 47 O    -0.00135    0.03020    0.03740
 48 O    -0.00003   -0.03008    0.11730
 49 Re    0.00001   -0.03927   -2.93311
 50 Re    0.00000    0.02814    1.93596
 51 O     3.38187    0.04210   -0.45186
 52 O    -3.38183    0.04208   -0.45189
 53 O    -0.00023   -0.03356    3.49593
 54 O     0.00005   -0.06765   -3.00137
 55 Re   -0.00034    0.06362   -0.16676
 56 Re    0.00124    0.05791   -0.42801
 57 O     3.42748    0.09244   -0.14892
 58 O    -3.42725    0.09247   -0.14813
 59 O     0.00019   -0.08554    2.61110
 60 O    -0.00025    0.07509   -0.04374
 61 Re    0.00078    0.04614   -0.00990
 62 Re   -0.00373    0.00016    0.00961
 63 O     0.00531   -0.01063    0.01114
 64 O    -0.00355   -0.01023    0.01064
 65 O    -0.00111    0.06789   -0.13308
 66 O     0.00214    0.01555   -0.02057
 67 Re    0.00735   -0.01103   -0.06944
 68 Re    0.00445    0.18080    0.26446
 69 O    -0.03278   -0.01372    0.00581
 70 O     0.01573    0.00933   -0.00953
 71 O     0.00053    0.01294    0.09416
 72 N    -0.00013   -0.01255   -0.07826
 73 N    -0.00678   -0.14088   -0.18336
 74 O     0.01145    0.02444   -0.00213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478364    1.646040   25.640978    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461683    1.993889   26.686990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485914    4.260077   24.436613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:53:59  -3.74   +inf  -606.546087    3      1      
iter:   2  04:57:59  -3.52  -3.00  -607.047667    3      1      
iter:   3  05:02:02  -3.82  -2.16  -606.538567    3      1      
iter:   4  05:06:03  -4.34  -3.06  -606.532831    3      1      
iter:   5  05:10:05  -5.03  -3.84  -606.532454    2      1      
iter:   6  05:14:07  -5.16  -3.89  -606.531913    3      1      
iter:   7  05:18:11  -5.37  -3.95  -606.531752    2      1      
iter:   8  05:22:12  -5.51  -3.94  -606.531654    3      1      
iter:   9  05:26:15  -5.52  -3.87  -606.532153    2      1      
iter:  10  05:30:18  -5.59  -3.51  -606.531375    2      1      
iter:  11  05:34:16  -6.35  -4.34  -606.531371    2      1      
iter:  12  05:38:14  -6.63  -4.23  -606.531355    2      1      
iter:  13  05:42:09  -6.67  -4.47  -606.531330    2      1      
iter:  14  05:46:04  -6.56  -4.60  -606.531346    2      1      
iter:  15  05:49:58  -6.78  -4.66  -606.531355    2      1      
iter:  16  05:53:53  -7.16  -4.58  -606.531392    2      1      
iter:  17  05:57:50  -7.33  -4.52  -606.531349    2      1      
iter:  18  06:01:44  -7.59  -4.83  -606.531356    2      1      

Converged after 18 iterations.

Dipole moment: (-56.483583, -36.961733, -0.096400) |e|*Ang

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

Kinetic:       +570.979094
Potential:     -662.675898
External:        +0.000000
XC:            -540.632488
Entropy (-ST):   -1.671372
Local:          +26.633621
--------------------------
Free energy:   -607.367042
Extrapolated:  -606.531356

Fermi level: -5.25080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29546    0.13552
  0   307     -5.28523    0.13005
  0   308     -5.28200    0.12831
  0   309     -5.24931    0.11028

  1   306     -5.46400    0.39732
  1   307     -5.42247    0.37676
  1   308     -5.37147    0.34209
  1   309     -5.34493    0.31971



Forces in eV/Ang:
  0 O    -0.00007    0.00861    0.07573
  1 Re    0.00019    0.12480   -2.93137
  2 Re    0.00005   -0.02630    1.93575
  3 O     3.38347    0.00167   -0.48982
  4 O    -3.38353    0.00165   -0.48985
  5 O    -0.00024   -0.11367    3.48980
  6 O     0.00006    0.10534   -3.00370
  7 Re   -0.00049   -0.04320   -0.25840
  8 Re    0.00067    0.29546   -1.10393
  9 O     3.43821   -0.06615   -0.15866
 10 O    -3.43784   -0.06598   -0.15757
 11 O     0.00039    0.22262    2.73870
 12 O    -0.00108    0.03241    0.16650
 13 Re    0.00330   -0.39607    0.12747
 14 Re   -0.00496   -0.00105    0.02033
 15 O    -0.02602    0.00274    0.02325
 16 O     0.02947    0.00256    0.02201
 17 O    -0.00080   -0.14509    1.10100
 18 O     0.00288   -0.00400   -0.04557
 19 Re   -0.00187   -0.03243   -0.09835
 20 Re    0.00770   -0.07027   -2.25055
 21 O    -0.06402    0.24405    0.36543
 22 O     0.06530    0.24943    0.36538
 23 O    -0.00088   -0.02212    0.10486
 24 O     0.00002    0.01765    0.11526
 25 Re    0.00009   -0.05529   -2.98334
 26 Re   -0.00009   -0.00343    2.04146
 27 O     3.38807   -0.04291   -0.45098
 28 O    -3.38805   -0.04288   -0.45105
 29 O    -0.00012    0.07883    3.43479
 30 O     0.00014   -0.02825   -3.04695
 31 Re   -0.00039   -0.03727   -0.22157
 32 Re    0.00054   -0.23582   -1.09874
 33 O     3.57842   -0.03634   -0.26852
 34 O    -3.57812   -0.03649   -0.26773
 35 O     0.00056   -0.03472    2.89974
 36 O    -0.00042   -0.13755    0.18207
 37 Re    0.00288    0.45578   -0.36228
 38 Re   -0.00501   -0.02896    0.00780
 39 O    -0.02137   -0.00728    0.02820
 40 O     0.02402   -0.00729    0.02632
 41 O     0.00253   -0.04871    0.06871
 42 O     0.00274   -0.01030    0.00016
 43 Re    0.00228   -0.00977   -0.15068
 44 Re    0.00170    0.16608   -0.10425
 45 O    -0.24254   -0.25721    0.30779
 46 O     0.24396   -0.26602    0.30785
 47 O    -0.00161    0.02936    0.03876
 48 O    -0.00002   -0.03011    0.11733
 49 Re   -0.00001   -0.03935   -2.93323
 50 Re    0.00000    0.02817    1.93563
 51 O     3.38248    0.04210   -0.45215
 52 O    -3.38244    0.04209   -0.45218
 53 O    -0.00022   -0.03368    3.49560
 54 O     0.00005   -0.06778   -2.99950
 55 Re   -0.00032    0.06355   -0.16593
 56 Re    0.00125    0.05817   -0.42778
 57 O     3.42727    0.09245   -0.14877
 58 O    -3.42704    0.09245   -0.14797
 59 O     0.00019   -0.08550    2.61133
 60 O    -0.00033    0.07512   -0.04425
 61 Re    0.00124    0.04600   -0.01178
 62 Re   -0.00374   -0.00003    0.00966
 63 O     0.00534   -0.01068    0.01120
 64 O    -0.00360   -0.01020    0.01060
 65 O    -0.00126    0.06726   -0.13217
 66 O     0.00224    0.01573   -0.02034
 67 Re    0.00567   -0.01061   -0.06935
 68 Re    0.00566    0.18392    0.26587
 69 O    -0.03437   -0.01600    0.01014
 70 O     0.01890    0.00395   -0.00234
 71 O     0.00054    0.01332    0.09518
 72 N     0.01047   -0.16606   -0.52004
 73 N    -0.01695    0.02615    0.27518
 74 O     0.00204    0.02305   -0.00134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478416    1.648520   25.640902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461826    1.993728   26.689047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487212    4.256107   24.436952    ( 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  06:14:46  -3.95   +inf  -606.634874    3      1      
iter:   2  06:18:34  -2.58  -2.51  -611.520423    3      1      
iter:   3  06:22:22  -2.94  -1.69  -606.544490    3      1      
iter:   4  06:26:13  -3.53  -3.03  -606.532793    3      1      
iter:   5  06:30:01  -4.11  -3.39  -606.531795    2      1      
iter:   6  06:33:48  -4.46  -3.86  -606.531559    2      1      
iter:   7  06:37:36  -4.75  -4.08  -606.531456    2      1      
iter:   8  06:41:23  -5.07  -4.34  -606.531381    2      1      
iter:   9  06:45:12  -5.37  -4.45  -606.531346    2      1      
iter:  10  06:48:51  -5.83  -4.46  -606.531359    2      1      
iter:  11  06:52:22  -6.02  -3.94  -606.531307    2      1      
iter:  12  06:55:53  -6.22  -4.41  -606.531282    2      1      
iter:  13  06:59:24  -6.44  -4.55  -606.531307    2      1      
iter:  14  07:02:56  -6.65  -4.64  -606.531303    2      1      
iter:  15  07:06:40  -6.82  -4.74  -606.531313    2      1      
iter:  16  07:10:24  -7.14  -4.89  -606.531295    2      1      
iter:  17  07:14:07  -7.08  -4.43  -606.531328    2      1      
iter:  18  07:17:35  -7.24  -4.75  -606.531311    2      1      
iter:  19  07:21:00  -7.56  -4.80  -606.531309    2      1      

Converged after 19 iterations.

Dipole moment: (-56.483741, -36.960409, -0.096921) |e|*Ang

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

Kinetic:       +570.814553
Potential:     -662.547043
External:        +0.000000
XC:            -540.596006
Entropy (-ST):   -1.671414
Local:          +26.632894
--------------------------
Free energy:   -607.367016
Extrapolated:  -606.531309

Fermi level: -5.25155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29606    0.13543
  0   307     -5.28624    0.13019
  0   308     -5.28257    0.12821
  0   309     -5.25037    0.11045

  1   306     -5.46446    0.39720
  1   307     -5.42301    0.37664
  1   308     -5.37243    0.34226
  1   309     -5.34569    0.31972



Forces in eV/Ang:
  0 O    -0.00008    0.00862    0.07628
  1 Re    0.00020    0.12484   -2.93156
  2 Re    0.00005   -0.02625    1.93638
  3 O     3.38300    0.00166   -0.48968
  4 O    -3.38306    0.00164   -0.48971
  5 O    -0.00024   -0.11370    3.48919
  6 O     0.00005    0.10528   -3.00533
  7 Re   -0.00048   -0.04322   -0.25910
  8 Re    0.00067    0.29519   -1.10443
  9 O     3.43831   -0.06617   -0.15862
 10 O    -3.43794   -0.06600   -0.15753
 11 O     0.00039    0.22271    2.73828
 12 O    -0.00108    0.03249    0.16561
 13 Re    0.00326   -0.39629    0.12766
 14 Re   -0.00498   -0.00144    0.01964
 15 O    -0.02608    0.00277    0.02347
 16 O     0.02955    0.00258    0.02224
 17 O    -0.00077   -0.14657    1.10139
 18 O     0.00291   -0.00351   -0.04550
 19 Re   -0.00188   -0.03210   -0.09944
 20 Re    0.00838   -0.06902   -2.25128
 21 O    -0.06367    0.24410    0.36154
 22 O     0.06475    0.24940    0.36174
 23 O    -0.00073   -0.02267    0.10500
 24 O     0.00002    0.01768    0.11588
 25 Re    0.00009   -0.05539   -2.98356
 26 Re   -0.00008   -0.00346    2.04210
 27 O     3.38758   -0.04292   -0.45084
 28 O    -3.38756   -0.04288   -0.45090
 29 O    -0.00011    0.07887    3.43395
 30 O     0.00014   -0.02824   -3.04854
 31 Re   -0.00038   -0.03728   -0.22222
 32 Re    0.00049   -0.23566   -1.09914
 33 O     3.57846   -0.03634   -0.26851
 34 O    -3.57816   -0.03647   -0.26773
 35 O     0.00055   -0.03476    2.89909
 36 O    -0.00043   -0.13795    0.18119
 37 Re    0.00308    0.45732   -0.36202
 38 Re   -0.00503   -0.02894    0.00711
 39 O    -0.02121   -0.00719    0.02861
 40 O     0.02388   -0.00725    0.02668
 41 O     0.00213   -0.05053    0.06762
 42 O     0.00292   -0.01052    0.00063
 43 Re    0.00126   -0.00899   -0.15341
 44 Re    0.00365    0.16351   -0.10898
 45 O    -0.24162   -0.26044    0.30164
 46 O     0.24380   -0.26716    0.30360
 47 O    -0.00136    0.02977    0.03695
 48 O    -0.00002   -0.03014    0.11793
 49 Re   -0.00002   -0.03926   -2.93339
 50 Re    0.00000    0.02818    1.93625
 51 O     3.38200    0.04212   -0.45200
 52 O    -3.38196    0.04211   -0.45202
 53 O    -0.00022   -0.03376    3.49497
 54 O     0.00004   -0.06780   -3.00116
 55 Re   -0.00031    0.06359   -0.16656
 56 Re    0.00125    0.05827   -0.42815
 57 O     3.42733    0.09246   -0.14876
 58 O    -3.42711    0.09244   -0.14796
 59 O     0.00019   -0.08555    2.61091
 60 O    -0.00038    0.07488   -0.04470
 61 Re    0.00158    0.04633   -0.01354
 62 Re   -0.00376    0.00038    0.00919
 63 O     0.00537   -0.01080    0.01173
 64 O    -0.00365   -0.01027    0.01108
 65 O    -0.00132    0.06599   -0.13230
 66 O     0.00229    0.01521   -0.02064
 67 Re    0.00475   -0.01078   -0.07263
 68 Re    0.00646    0.18905    0.26522
 69 O    -0.03590   -0.01829    0.01003
 70 O     0.02146   -0.00065    0.00004
 71 O     0.00068    0.01360    0.09534
 72 N     0.00975   -0.13137   -0.33919
 73 N    -0.01800   -0.02880    0.08830
 74 O    -0.00811    0.02504    0.00719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478769    1.664967   25.642982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.462622    1.992224   26.700352    ( 0.0000,  0.0000,  0.0000)
  74 O      3.495500    4.230013   24.439553    ( 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  07:30:40  -2.58   +inf  -606.543622    3      1      
iter:   2  07:34:29  -3.18  -2.92  -607.026670    3      1      
iter:   3  07:38:18  -3.53  -2.17  -606.551054    3      1      
iter:   4  07:42:05  -3.95  -2.82  -606.527252    3      1      
iter:   5  07:45:53  -4.34  -3.60  -606.526636    2      1      
iter:   6  07:49:41  -4.40  -3.56  -606.525759    3      1      
iter:   7  07:53:31  -4.69  -3.84  -606.525729    2      1      
iter:   8  07:57:20  -4.84  -3.75  -606.526509    2      1      
iter:   9  08:00:56  -5.22  -3.48  -606.525893    2      1      
iter:  10  08:04:28  -5.36  -3.62  -606.525304    2      1      
iter:  11  08:08:00  -5.68  -3.88  -606.525378    2      1      
iter:  12  08:11:35  -5.94  -4.10  -606.525303    2      1      
iter:  13  08:15:20  -6.02  -4.21  -606.525347    2      1      
iter:  14  08:19:07  -6.19  -4.28  -606.525426    2      1      
iter:  15  08:22:56  -6.11  -4.10  -606.525876    2      1      
iter:  16  08:26:44  -6.11  -3.60  -606.525340    2      1      
iter:  17  08:30:34  -6.74  -4.39  -606.525398    2      1      
iter:  18  08:34:21  -6.93  -4.35  -606.525329    2      1      
iter:  19  08:38:09  -6.99  -4.73  -606.525326    2      1      
iter:  20  08:41:58  -7.38  -4.81  -606.525331    2      1      
iter:  21  08:45:47  -7.53  -4.81  -606.525321    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484823, -36.951480, -0.101377) |e|*Ang

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

Kinetic:       +570.425911
Potential:     -662.248176
External:        +0.000000
XC:            -540.500565
Entropy (-ST):   -1.671893
Local:          +26.633454
--------------------------
Free energy:   -607.361268
Extrapolated:  -606.525321

Fermi level: -5.25495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29959    0.13551
  0   307     -5.28911    0.12991
  0   308     -5.28626    0.12837
  0   309     -5.25307    0.11007

  1   306     -5.46835    0.39741
  1   307     -5.42679    0.37685
  1   308     -5.37546    0.34197
  1   309     -5.34905    0.31969



Forces in eV/Ang:
  0 O    -0.00012    0.00857    0.07559
  1 Re    0.00023    0.12652   -2.92994
  2 Re    0.00006   -0.02626    1.93981
  3 O     3.38364    0.00162   -0.48866
  4 O    -3.38371    0.00160   -0.48869
  5 O    -0.00025   -0.11386    3.49178
  6 O     0.00001    0.10540   -3.00158
  7 Re   -0.00048   -0.04304   -0.25747
  8 Re    0.00067    0.29501   -1.10263
  9 O     3.43874   -0.06612   -0.15852
 10 O    -3.43839   -0.06594   -0.15747
 11 O     0.00040    0.22274    2.73899
 12 O    -0.00109    0.03084    0.16411
 13 Re    0.00289   -0.39544    0.12943
 14 Re   -0.00507   -0.00114    0.02031
 15 O    -0.02626    0.00288    0.02418
 16 O     0.02982    0.00260    0.02296
 17 O    -0.00100   -0.15391    1.10156
 18 O     0.00327   -0.00377   -0.04227
 19 Re   -0.00197   -0.03197   -0.10264
 20 Re    0.01337   -0.06225   -2.27031
 21 O    -0.06110    0.24529    0.35576
 22 O     0.06106    0.25024    0.35708
 23 O    -0.00045   -0.02189    0.09787
 24 O     0.00003    0.01793    0.11574
 25 Re    0.00006   -0.05626   -2.98166
 26 Re   -0.00009   -0.00358    2.04557
 27 O     3.38823   -0.04287   -0.44984
 28 O    -3.38819   -0.04284   -0.44988
 29 O    -0.00004    0.07940    3.43521
 30 O     0.00017   -0.02822   -3.04512
 31 Re   -0.00030   -0.03726   -0.22058
 32 Re    0.00023   -0.23655   -1.09751
 33 O     3.57861   -0.03641   -0.26839
 34 O    -3.57832   -0.03644   -0.26761
 35 O     0.00049   -0.03489    2.89991
 36 O    -0.00048   -0.13755    0.18181
 37 Re    0.00428    0.46697   -0.35162
 38 Re   -0.00515   -0.02885    0.00860
 39 O    -0.02099   -0.00734    0.02841
 40 O     0.02380   -0.00766    0.02619
 41 O    -0.00161   -0.06064    0.06126
 42 O     0.00393   -0.01154    0.00151
 43 Re   -0.00586   -0.00787   -0.14835
 44 Re    0.01546    0.15607   -0.09317
 45 O    -0.23814   -0.28126    0.28018
 46 O     0.24597   -0.27500    0.29229
 47 O    -0.00096    0.02834    0.03314
 48 O     0.00002   -0.03022    0.11810
 49 Re   -0.00008   -0.03987   -2.93170
 50 Re   -0.00001    0.02829    1.93989
 51 O     3.38271    0.04213   -0.45101
 52 O    -3.38268    0.04213   -0.45103
 53 O    -0.00019   -0.03445    3.49605
 54 O     0.00002   -0.06807   -2.99781
 55 Re   -0.00024    0.06354   -0.16531
 56 Re    0.00130    0.05928   -0.42625
 57 O     3.42736    0.09238   -0.14862
 58 O    -3.42715    0.09224   -0.14781
 59 O     0.00021   -0.08536    2.61158
 60 O    -0.00068    0.07440   -0.04498
 61 Re    0.00365    0.04702   -0.02134
 62 Re   -0.00384   -0.00022    0.01120
 63 O     0.00540   -0.01103    0.01273
 64 O    -0.00378   -0.01015    0.01166
 65 O    -0.00182    0.06356   -0.12513
 66 O     0.00268    0.01579   -0.01953
 67 Re   -0.00147   -0.01013   -0.07862
 68 Re    0.01136    0.20357    0.26576
 69 O    -0.04435   -0.03063    0.02246
 70 O     0.03639   -0.02687    0.02547
 71 O     0.00106    0.01409    0.09301
 72 N    -0.02331   -0.05296    0.21833
 73 N    -0.02046   -0.12856   -0.38806
 74 O    -0.01023    0.13610   -0.02598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478559    1.655748   25.642421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461946    1.993288   26.694455    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490974    4.245140   24.438124    ( 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  09:06:26  -3.03   +inf  -606.757175    3      1      
iter:   2  09:10:02  -2.20  -2.34  -617.049597    3      1      
iter:   3  09:13:36  -2.64  -1.54  -606.561411    3      1      
iter:   4  09:17:11  -3.25  -2.78  -606.530491    3      1      
iter:   5  09:20:48  -3.71  -3.54  -606.530375    2      1      
iter:   6  09:24:37  -4.00  -3.69  -606.530441    3      1      
iter:   7  09:28:27  -4.42  -3.59  -606.529961    2      1      
iter:   8  09:32:16  -4.67  -3.95  -606.529473    3      1      
iter:   9  09:36:05  -4.85  -4.07  -606.529685    2      1      
iter:  10  09:39:54  -5.29  -3.76  -606.529315    2      1      
iter:  11  09:43:44  -5.54  -3.97  -606.529279    2      1      
iter:  12  09:47:34  -5.73  -4.20  -606.529285    2      1      
iter:  13  09:51:24  -5.96  -4.20  -606.529330    2      1      
iter:  14  09:55:13  -6.25  -4.19  -606.529260    2      1      
iter:  15  09:58:59  -6.27  -4.30  -606.529343    2      1      
iter:  16  10:02:32  -6.62  -4.24  -606.529270    2      1      
iter:  17  10:06:03  -6.73  -4.35  -606.529265    2      1      
iter:  18  10:09:31  -6.79  -4.49  -606.529277    2      1      
iter:  19  10:12:55  -7.11  -4.52  -606.529269    2      1      
iter:  20  10:16:19  -7.11  -4.64  -606.529249    2      1      
iter:  21  10:19:43  -7.10  -4.86  -606.529294    2      1      
iter:  22  10:23:06  -7.45  -4.54  -606.529259    2      1      

Converged after 22 iterations.

Dipole moment: (-56.484252, -36.957587, -0.096568) |e|*Ang

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

Kinetic:       +570.522266
Potential:     -662.300047
External:        +0.000000
XC:            -540.548404
Entropy (-ST):   -1.671648
Local:          +26.632751
--------------------------
Free energy:   -607.365083
Extrapolated:  -606.529259

Fermi level: -5.25108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29552    0.13540
  0   307     -5.28563    0.13012
  0   308     -5.28208    0.12820
  0   309     -5.24974    0.11037

  1   306     -5.46413    0.39726
  1   307     -5.42257    0.37666
  1   308     -5.37190    0.34222
  1   309     -5.34519    0.31971



Forces in eV/Ang:
  0 O    -0.00010    0.00856    0.07521
  1 Re    0.00021    0.12541   -2.93118
  2 Re    0.00005   -0.02622    1.93606
  3 O     3.38346    0.00163   -0.49002
  4 O    -3.38352    0.00162   -0.49004
  5 O    -0.00024   -0.11376    3.49097
  6 O     0.00004    0.10525   -3.00285
  7 Re   -0.00048   -0.04318   -0.25831
  8 Re    0.00068    0.29488   -1.10330
  9 O     3.43816   -0.06621   -0.15810
 10 O    -3.43781   -0.06604   -0.15703
 11 O     0.00039    0.22288    2.73820
 12 O    -0.00109    0.03178    0.16492
 13 Re    0.00316   -0.39584    0.12752
 14 Re   -0.00507   -0.00125    0.01980
 15 O    -0.02590    0.00278    0.02330
 16 O     0.02942    0.00256    0.02211
 17 O    -0.00072   -0.14885    1.09955
 18 O     0.00300   -0.00303   -0.04527
 19 Re   -0.00185   -0.03233   -0.09748
 20 Re    0.01059   -0.06734   -2.25981
 21 O    -0.06334    0.24381    0.36369
 22 O     0.06382    0.24897    0.36485
 23 O    -0.00012   -0.02354    0.10524
 24 O     0.00003    0.01778    0.11505
 25 Re    0.00008   -0.05580   -2.98310
 26 Re   -0.00008   -0.00352    2.04193
 27 O     3.38804   -0.04288   -0.45120
 28 O    -3.38801   -0.04285   -0.45125
 29 O    -0.00008    0.07910    3.43522
 30 O     0.00016   -0.02817   -3.04605
 31 Re   -0.00035   -0.03729   -0.22142
 32 Re    0.00038   -0.23581   -1.09808
 33 O     3.57822   -0.03640   -0.26803
 34 O    -3.57792   -0.03648   -0.26725
 35 O     0.00053   -0.03484    2.89912
 36 O    -0.00045   -0.13830    0.18138
 37 Re    0.00369    0.46165   -0.35862
 38 Re   -0.00513   -0.02887    0.00760
 39 O    -0.02103   -0.00712    0.02845
 40 O     0.02374   -0.00730    0.02645
 41 O     0.00177   -0.05681    0.06367
 42 O     0.00348   -0.01134    0.00074
 43 Re   -0.00167   -0.00780   -0.15201
 44 Re    0.01099    0.15542   -0.09944
 45 O    -0.23885   -0.26830    0.29239
 46 O     0.24291   -0.26911    0.30053
 47 O    -0.00068    0.02979    0.03829
 48 O    -0.00001   -0.03014    0.11718
 49 Re   -0.00005   -0.03934   -2.93295
 50 Re   -0.00000    0.02820    1.93602
 51 O     3.38249    0.04212   -0.45235
 52 O    -3.38245    0.04211   -0.45237
 53 O    -0.00021   -0.03408    3.49624
 54 O     0.00003   -0.06789   -2.99891
 55 Re   -0.00028    0.06361   -0.16590
 56 Re    0.00127    0.05875   -0.42705
 57 O     3.42701    0.09249   -0.14827
 58 O    -3.42680    0.09242   -0.14747
 59 O     0.00019   -0.08558    2.61097
 60 O    -0.00054    0.07464   -0.04464
 61 Re    0.00257    0.04599   -0.01762
 62 Re   -0.00384    0.00000    0.00976
 63 O     0.00544   -0.01092    0.01186
 64 O    -0.00377   -0.01024    0.01106
 65 O    -0.00147    0.06458   -0.13345
 66 O     0.00241    0.01491   -0.02144
 67 Re    0.00214   -0.01032   -0.07322
 68 Re    0.00876    0.19670    0.27129
 69 O    -0.04051   -0.02184    0.01970
 70 O     0.02860   -0.01055    0.01727
 71 O     0.00119    0.01442    0.09762
 72 N    -0.00313   -0.07960   -0.12546
 73 N    -0.01775   -0.04842   -0.09212
 74 O    -0.01497    0.07980   -0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478497    1.657910   25.642646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461847    1.993689   26.696834    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492209    4.242494   24.438342    ( 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  10:46:11  -4.27   +inf  -606.540429    3      1      
iter:   2  10:50:00  -3.50  -3.00  -607.140617    3      1      
iter:   3  10:53:49  -3.75  -2.13  -606.528586    3      1      
iter:   4  10:57:39  -4.53  -3.91  -606.528365    2      1      
iter:   5  11:01:29  -4.97  -4.05  -606.528424    2      1      
iter:   6  11:05:18  -5.26  -4.03  -606.528264    2      1      
iter:   7  11:09:08  -5.56  -4.30  -606.528268    2      1      
iter:   8  11:12:42  -5.68  -4.24  -606.528331    2      1      
iter:   9  11:16:17  -6.27  -4.19  -606.528252    2      1      
iter:  10  11:19:51  -6.30  -4.21  -606.528207    2      1      
iter:  11  11:23:26  -6.77  -4.48  -606.528236    2      1      
iter:  12  11:27:00  -6.77  -4.46  -606.528238    2      1      
iter:  13  11:30:34  -7.01  -4.79  -606.528226    2      1      
iter:  14  11:34:08  -7.13  -4.71  -606.528243    2      1      
iter:  15  11:37:41  -7.53  -4.88  -606.528232    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484480, -36.956798, -0.097117) |e|*Ang

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

Kinetic:       +570.361161
Potential:     -662.182083
External:        +0.000000
XC:            -540.503809
Entropy (-ST):   -1.671661
Local:          +26.632329
--------------------------
Free energy:   -607.364063
Extrapolated:  -606.528232

Fermi level: -5.25153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29603    0.13543
  0   307     -5.28605    0.13010
  0   308     -5.28261    0.12824
  0   309     -5.25010    0.11031

  1   306     -5.46464    0.39728
  1   307     -5.42312    0.37671
  1   308     -5.37230    0.34217
  1   309     -5.34567    0.31973



Forces in eV/Ang:
  0 O    -0.00010    0.00864    0.07575
  1 Re    0.00022    0.12567   -2.93089
  2 Re    0.00006   -0.02623    1.93731
  3 O     3.38315    0.00165   -0.48904
  4 O    -3.38321    0.00164   -0.48906
  5 O    -0.00025   -0.11369    3.49041
  6 O     0.00003    0.10529   -3.00371
  7 Re   -0.00048   -0.04312   -0.25861
  8 Re    0.00068    0.29495   -1.10393
  9 O     3.43845   -0.06617   -0.15872
 10 O    -3.43810   -0.06600   -0.15766
 11 O     0.00040    0.22275    2.73786
 12 O    -0.00109    0.03119    0.16416
 13 Re    0.00307   -0.39611    0.12804
 14 Re   -0.00506   -0.00140    0.01912
 15 O    -0.02621    0.00290    0.02343
 16 O     0.02973    0.00266    0.02222
 17 O    -0.00079   -0.14987    1.10053
 18 O     0.00308   -0.00366   -0.04402
 19 Re   -0.00188   -0.03175   -0.09851
 20 Re    0.01126   -0.06634   -2.25786
 21 O    -0.06230    0.24444    0.36083
 22 O     0.06263    0.24951    0.36202
 23 O    -0.00022   -0.02273    0.10500
 24 O     0.00003    0.01779    0.11565
 25 Re    0.00007   -0.05590   -2.98274
 26 Re   -0.00008   -0.00353    2.04301
 27 O     3.38774   -0.04289   -0.45022
 28 O    -3.38771   -0.04286   -0.45026
 29 O    -0.00007    0.07907    3.43443
 30 O     0.00016   -0.02822   -3.04711
 31 Re   -0.00033   -0.03729   -0.22176
 32 Re    0.00034   -0.23600   -1.09857
 33 O     3.57846   -0.03641   -0.26858
 34 O    -3.57816   -0.03649   -0.26780
 35 O     0.00052   -0.03482    2.89877
 36 O    -0.00046   -0.13762    0.18091
 37 Re    0.00385    0.46243   -0.35762
 38 Re   -0.00514   -0.02894    0.00696
 39 O    -0.02105   -0.00731    0.02829
 40 O     0.02378   -0.00753    0.02622
 41 O     0.00075   -0.05700    0.06318
 42 O     0.00360   -0.01106    0.00098
 43 Re   -0.00271   -0.00794   -0.15017
 44 Re    0.01038    0.15935   -0.10050
 45 O    -0.23880   -0.27137    0.28970
 46 O     0.24396   -0.27008    0.29914
 47 O    -0.00049    0.02927    0.03769
 48 O     0.00000   -0.03022    0.11775
 49 Re   -0.00006   -0.03946   -2.93269
 50 Re   -0.00000    0.02822    1.93729
 51 O     3.38219    0.04211   -0.45138
 52 O    -3.38215    0.04211   -0.45140
 53 O    -0.00021   -0.03415    3.49553
 54 O     0.00003   -0.06791   -2.99970
 55 Re   -0.00027    0.06358   -0.16627
 56 Re    0.00128    0.05883   -0.42750
 57 O     3.42725    0.09246   -0.14881
 58 O    -3.42703    0.09237   -0.14801
 59 O     0.00020   -0.08549    2.61041
 60 O    -0.00058    0.07464   -0.04559
 61 Re    0.00288    0.04688   -0.01842
 62 Re   -0.00384    0.00025    0.00938
 63 O     0.00533   -0.01096    0.01178
 64 O    -0.00367   -0.01022    0.01091
 65 O    -0.00157    0.06476   -0.13023
 66 O     0.00248    0.01555   -0.02025
 67 Re    0.00126   -0.01083   -0.07427
 68 Re    0.00947    0.19690    0.27219
 69 O    -0.04076   -0.02352    0.01851
 70 O     0.03009   -0.01453    0.01790
 71 O     0.00118    0.01422    0.09728
 72 N    -0.01055   -0.05328    0.08938
 73 N    -0.01396   -0.11664   -0.30664
 74 O    -0.01829    0.11629   -0.00820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478346    1.659531   25.644649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461299    1.994562   26.698493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.493062    4.243464   24.438171    ( 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  12:04:52  -4.45   +inf  -606.549434    2      1      
iter:   2  12:08:40  -3.25  -2.87  -607.613694    3      1      
iter:   3  12:12:30  -3.52  -2.01  -606.528218    3      1      
iter:   4  12:16:22  -4.34  -3.87  -606.528249    2      1      
iter:   5  12:20:13  -4.77  -4.02  -606.528047    2      1      
iter:   6  12:23:52  -5.16  -4.42  -606.527960    2      1      
iter:   7  12:27:26  -5.44  -4.65  -606.527895    2      1      
iter:   8  12:31:00  -5.88  -4.58  -606.527857    2      1      
iter:   9  12:34:33  -6.05  -4.41  -606.527881    2      1      
iter:  10  12:38:08  -6.34  -4.65  -606.527865    2      1      
iter:  11  12:41:44  -6.57  -4.94  -606.527867    2      1      
iter:  12  12:45:21  -6.85  -4.91  -606.527863    2      1      
iter:  13  12:48:57  -7.11  -5.05  -606.527862    2      1      
iter:  14  12:52:44  -7.27  -5.04  -606.527857    2      1      
iter:  15  12:56:32  -7.37  -5.18  -606.527877    2      1      
iter:  16  13:00:04  -7.73  -4.83  -606.527857    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484549, -36.955218, -0.098510) |e|*Ang

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

Kinetic:       +570.498117
Potential:     -662.296882
External:        +0.000000
XC:            -540.526355
Entropy (-ST):   -1.671648
Local:          +26.633086
--------------------------
Free energy:   -607.363681
Extrapolated:  -606.527857

Fermi level: -5.25278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29724    0.13541
  0   307     -5.28734    0.13012
  0   308     -5.28382    0.12822
  0   309     -5.25142    0.11036

  1   306     -5.46580    0.39725
  1   307     -5.42431    0.37668
  1   308     -5.37359    0.34221
  1   309     -5.34690    0.31971



Forces in eV/Ang:
  0 O    -0.00011    0.00863    0.07604
  1 Re    0.00022    0.12556   -2.93108
  2 Re    0.00006   -0.02624    1.93677
  3 O     3.38302    0.00165   -0.48941
  4 O    -3.38308    0.00163   -0.48944
  5 O    -0.00024   -0.11371    3.49020
  6 O     0.00002    0.10531   -3.00431
  7 Re   -0.00048   -0.04314   -0.25860
  8 Re    0.00068    0.29488   -1.10405
  9 O     3.43837   -0.06618   -0.15854
 10 O    -3.43802   -0.06600   -0.15747
 11 O     0.00040    0.22274    2.73818
 12 O    -0.00108    0.03145    0.16479
 13 Re    0.00304   -0.39640    0.12821
 14 Re   -0.00508   -0.00149    0.01921
 15 O    -0.02621    0.00289    0.02341
 16 O     0.02975    0.00264    0.02221
 17 O    -0.00081   -0.15025    1.10004
 18 O     0.00311   -0.00350   -0.04471
 19 Re   -0.00188   -0.03185   -0.09927
 20 Re    0.01184   -0.06641   -2.26413
 21 O    -0.06264    0.24446    0.36120
 22 O     0.06285    0.24950    0.36255
 23 O    -0.00015   -0.02302    0.10265
 24 O     0.00003    0.01778    0.11595
 25 Re    0.00007   -0.05592   -2.98294
 26 Re   -0.00008   -0.00352    2.04250
 27 O     3.38761   -0.04290   -0.45058
 28 O    -3.38758   -0.04287   -0.45063
 29 O    -0.00007    0.07906    3.43425
 30 O     0.00016   -0.02822   -3.04766
 31 Re   -0.00033   -0.03729   -0.22178
 32 Re    0.00031   -0.23593   -1.09866
 33 O     3.57833   -0.03641   -0.26843
 34 O    -3.57803   -0.03648   -0.26766
 35 O     0.00051   -0.03481    2.89905
 36 O    -0.00046   -0.13800    0.18145
 37 Re    0.00398    0.46273   -0.35840
 38 Re   -0.00515   -0.02891    0.00720
 39 O    -0.02111   -0.00727    0.02839
 40 O     0.02386   -0.00752    0.02629
 41 O     0.00022   -0.05621    0.06340
 42 O     0.00372   -0.01097    0.00090
 43 Re   -0.00340   -0.00764   -0.15174
 44 Re    0.01189    0.15721   -0.10415
 45 O    -0.23894   -0.27170    0.29028
 46 O     0.24471   -0.26890    0.30077
 47 O    -0.00032    0.02963    0.03654
 48 O     0.00000   -0.03019    0.11805
 49 Re   -0.00006   -0.03934   -2.93287
 50 Re   -0.00000    0.02822    1.93671
 51 O     3.38206    0.04212   -0.45174
 52 O    -3.38202    0.04212   -0.45177
 53 O    -0.00020   -0.03412    3.49535
 54 O     0.00003   -0.06793   -3.00029
 55 Re   -0.00026    0.06360   -0.16628
 56 Re    0.00128    0.05883   -0.42748
 57 O     3.42716    0.09246   -0.14866
 58 O    -3.42695    0.09236   -0.14786
 59 O     0.00020   -0.08549    2.61076
 60 O    -0.00060    0.07474   -0.04537
 61 Re    0.00309    0.04657   -0.01801
 62 Re   -0.00386    0.00035    0.00950
 63 O     0.00534   -0.01096    0.01186
 64 O    -0.00370   -0.01019    0.01094
 65 O    -0.00161    0.06448   -0.13176
 66 O     0.00252    0.01519   -0.02073
 67 Re    0.00067   -0.01100   -0.07478
 68 Re    0.00999    0.19722    0.26978
 69 O    -0.03956   -0.02189    0.01654
 70 O     0.02962   -0.01452    0.01734
 71 O     0.00126    0.01391    0.09557
 72 N    -0.00801   -0.07136    0.03158
 73 N    -0.00855   -0.09187   -0.23791
 74 O    -0.02674    0.12082   -0.00780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478070    1.654550   25.646141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.459884    1.997635   26.698463    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490586    4.257877   24.436742    ( 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  13:16:11  -3.27   +inf  -606.542939    3      1      
iter:   2  13:20:00  -3.37  -2.96  -607.225221    3      1      
iter:   3  13:23:48  -3.69  -2.10  -606.530347    3      1      
iter:   4  13:27:37  -4.34  -3.47  -606.529226    3      1      
iter:   5  13:31:25  -4.85  -3.94  -606.529073    2      1      
iter:   6  13:35:03  -5.07  -4.03  -606.528950    2      1      
iter:   7  13:38:36  -5.22  -4.20  -606.528941    2      1      
iter:   8  13:42:10  -5.28  -4.17  -606.528956    2      1      
iter:   9  13:45:48  -5.82  -4.33  -606.528912    2      1      
iter:  10  13:49:25  -6.09  -4.13  -606.528936    2      1      
iter:  11  13:53:03  -6.56  -4.29  -606.528924    2      1      
iter:  12  13:56:41  -6.77  -4.43  -606.528902    2      1      
iter:  13  14:00:28  -6.83  -4.64  -606.528903    2      1      
iter:  14  14:04:16  -6.86  -4.68  -606.528927    2      1      
iter:  15  14:08:03  -7.06  -4.53  -606.528889    2      1      
iter:  16  14:11:38  -7.34  -4.66  -606.528919    2      1      
iter:  17  14:15:09  -7.30  -4.69  -606.528922    2      1      
iter:  18  14:18:37  -7.57  -4.49  -606.528907    2      1      

Converged after 18 iterations.

Dipole moment: (-56.484127, -36.958177, -0.097464) |e|*Ang

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

Kinetic:       +570.296898
Potential:     -662.133726
External:        +0.000000
XC:            -540.487487
Entropy (-ST):   -1.671464
Local:          +26.631140
--------------------------
Free energy:   -607.364640
Extrapolated:  -606.528907

Fermi level: -5.25198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29644    0.13541
  0   307     -5.28669    0.13020
  0   308     -5.28295    0.12818
  0   309     -5.25080    0.11045

  1   306     -5.46486    0.39719
  1   307     -5.42347    0.37666
  1   308     -5.37286    0.34226
  1   309     -5.34611    0.31971



Forces in eV/Ang:
  0 O    -0.00009    0.00863    0.07610
  1 Re    0.00021    0.12481   -2.93103
  2 Re    0.00005   -0.02627    1.93631
  3 O     3.38276    0.00167   -0.48946
  4 O    -3.38283    0.00166   -0.48948
  5 O    -0.00024   -0.11352    3.48959
  6 O     0.00004    0.10524   -3.00581
  7 Re   -0.00048   -0.04322   -0.25874
  8 Re    0.00068    0.29501   -1.10422
  9 O     3.43851   -0.06616   -0.15859
 10 O    -3.43815   -0.06599   -0.15752
 11 O     0.00039    0.22277    2.73774
 12 O    -0.00107    0.03234    0.16580
 13 Re    0.00315   -0.39679    0.12836
 14 Re   -0.00504   -0.00126    0.01968
 15 O    -0.02622    0.00288    0.02321
 16 O     0.02972    0.00266    0.02201
 17 O    -0.00076   -0.14672    1.10181
 18 O     0.00302   -0.00303   -0.04524
 19 Re   -0.00158   -0.03228   -0.10047
 20 Re    0.01019   -0.07142   -2.26260
 21 O    -0.06418    0.24476    0.36127
 22 O     0.06475    0.24993    0.36240
 23 O     0.00002   -0.02367    0.10262
 24 O     0.00003    0.01769    0.11578
 25 Re    0.00008   -0.05554   -2.98297
 26 Re   -0.00008   -0.00343    2.04200
 27 O     3.38737   -0.04292   -0.45062
 28 O    -3.38735   -0.04289   -0.45068
 29 O    -0.00009    0.07878    3.43426
 30 O     0.00015   -0.02824   -3.04908
 31 Re   -0.00035   -0.03729   -0.22190
 32 Re    0.00039   -0.23559   -1.09872
 33 O     3.57858   -0.03640   -0.26850
 34 O    -3.57829   -0.03649   -0.26772
 35 O     0.00053   -0.03470    2.89862
 36 O    -0.00044   -0.13802    0.18130
 37 Re    0.00358    0.45782   -0.36330
 38 Re   -0.00508   -0.02920    0.00698
 39 O    -0.02121   -0.00727    0.02860
 40 O     0.02392   -0.00745    0.02656
 41 O     0.00118   -0.05054    0.06863
 42 O     0.00349   -0.01121    0.00101
 43 Re   -0.00088   -0.00957   -0.15652
 44 Re    0.00937    0.16343   -0.11086
 45 O    -0.23960   -0.26254    0.29646
 46 O     0.24358   -0.26351    0.30376
 47 O    -0.00035    0.03132    0.03538
 48 O    -0.00001   -0.03016    0.11768
 49 Re   -0.00004   -0.03907   -2.93288
 50 Re   -0.00000    0.02817    1.93617
 51 O     3.38176    0.04210   -0.45179
 52 O    -3.38172    0.04210   -0.45181
 53 O    -0.00021   -0.03386    3.49550
 54 O     0.00003   -0.06773   -3.00158
 55 Re   -0.00029    0.06359   -0.16617
 56 Re    0.00128    0.05839   -0.42755
 57 O     3.42748    0.09247   -0.14872
 58 O    -3.42726    0.09240   -0.14793
 59 O     0.00019   -0.08565    2.61041
 60 O    -0.00050    0.07498   -0.04559
 61 Re    0.00242    0.04633   -0.01339
 62 Re   -0.00382    0.00038    0.00866
 63 O     0.00539   -0.01082    0.01119
 64 O    -0.00371   -0.01014    0.01036
 65 O    -0.00144    0.06681   -0.13422
 66 O     0.00243    0.01555   -0.02058
 67 Re    0.00282   -0.01073   -0.07192
 68 Re    0.00834    0.18776    0.26597
 69 O    -0.03520   -0.01389    0.00669
 70 O     0.02318   -0.00253    0.00345
 71 O     0.00126    0.01271    0.09364
 72 N    -0.00100    0.01849    0.14626
 73 N     0.00716   -0.14980   -0.37928
 74 O    -0.02032    0.02733    0.00564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.477893    1.655041   25.649479    ( 0.0000,  0.0000,  0.0000)
  73 N      3.459267    1.999258   26.699044    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490410    4.262203   24.436432    ( 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  14:27:39  -4.01   +inf  -606.552482    3      1      
iter:   2  14:31:27  -3.25  -2.85  -607.627899    3      1      
iter:   3  14:35:17  -3.53  -2.00  -606.533605    3      1      
iter:   4  14:38:52  -4.10  -3.13  -606.529552    3      1      
iter:   5  14:42:28  -4.73  -3.93  -606.529283    2      1      
iter:   6  14:46:03  -5.06  -4.09  -606.529008    2      1      
iter:   7  14:49:39  -5.34  -4.12  -606.528878    2      1      
iter:   8  14:53:15  -5.38  -4.13  -606.528898    2      1      
iter:   9  14:56:52  -6.01  -3.82  -606.528966    2      1      
iter:  10  15:00:27  -5.98  -3.85  -606.528710    2      1      
iter:  11  15:04:04  -6.38  -4.39  -606.528679    2      1      
iter:  12  15:07:46  -6.49  -4.44  -606.528689    2      1      
iter:  13  15:11:33  -6.74  -4.64  -606.528677    2      1      
iter:  14  15:15:21  -6.92  -4.79  -606.528691    2      1      
iter:  15  15:19:09  -7.26  -4.84  -606.528717    1      1      
iter:  16  15:22:58  -7.37  -4.59  -606.528694    2      1      
iter:  17  15:26:47  -7.54  -4.79  -606.528706    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484247, -36.957679, -0.099337) |e|*Ang

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

Kinetic:       +570.644507
Potential:     -662.414423
External:        +0.000000
XC:            -540.555654
Entropy (-ST):   -1.671390
Local:          +26.632559
--------------------------
Free energy:   -607.364401
Extrapolated:  -606.528706

Fermi level: -5.25399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29844    0.13541
  0   307     -5.28877    0.13024
  0   308     -5.28494    0.12817
  0   309     -5.25291    0.11051

  1   306     -5.46681    0.39716
  1   307     -5.42537    0.37659
  1   308     -5.37493    0.34231
  1   309     -5.34814    0.31974



Forces in eV/Ang:
  0 O    -0.00009    0.00864    0.07654
  1 Re    0.00021    0.12449   -2.93207
  2 Re    0.00005   -0.02627    1.93444
  3 O     3.38275    0.00167   -0.49010
  4 O    -3.38281    0.00166   -0.49013
  5 O    -0.00024   -0.11344    3.48863
  6 O     0.00004    0.10513   -3.00660
  7 Re   -0.00048   -0.04321   -0.25970
  8 Re    0.00068    0.29490   -1.10531
  9 O     3.43827   -0.06620   -0.15912
 10 O    -3.43792   -0.06603   -0.15805
 11 O     0.00039    0.22275    2.73829
 12 O    -0.00108    0.03274    0.16693
 13 Re    0.00314   -0.39747    0.12786
 14 Re   -0.00503   -0.00138    0.01926
 15 O    -0.02626    0.00288    0.02274
 16 O     0.02976    0.00266    0.02153
 17 O    -0.00083   -0.14634    1.09942
 18 O     0.00302   -0.00348   -0.04642
 19 Re   -0.00187   -0.03250   -0.09829
 20 Re    0.01048   -0.06793   -2.25962
 21 O    -0.06385    0.24448    0.36418
 22 O     0.06441    0.24963    0.36502
 23 O    -0.00035   -0.02279    0.10353
 24 O     0.00003    0.01765    0.11617
 25 Re    0.00008   -0.05548   -2.98411
 26 Re   -0.00008   -0.00340    2.04016
 27 O     3.38736   -0.04293   -0.45127
 28 O    -3.38734   -0.04289   -0.45132
 29 O    -0.00009    0.07872    3.43343
 30 O     0.00015   -0.02821   -3.04983
 31 Re   -0.00035   -0.03732   -0.22284
 32 Re    0.00039   -0.23536   -1.09962
 33 O     3.57835   -0.03640   -0.26896
 34 O    -3.57806   -0.03649   -0.26817
 35 O     0.00053   -0.03468    2.89903
 36 O    -0.00045   -0.13851    0.18227
 37 Re    0.00356    0.45727   -0.36615
 38 Re   -0.00509   -0.02915    0.00720
 39 O    -0.02120   -0.00731    0.02812
 40 O     0.02390   -0.00747    0.02610
 41 O     0.00114   -0.04780    0.07022
 42 O     0.00337   -0.01018    0.00035
 43 Re   -0.00132   -0.00887   -0.15369
 44 Re    0.00926    0.16208   -0.10325
 45 O    -0.24244   -0.26007    0.30577
 46 O     0.24641   -0.26177    0.31214
 47 O    -0.00094    0.03009    0.03705
 48 O    -0.00001   -0.03015    0.11802
 49 Re   -0.00004   -0.03882   -2.93393
 50 Re   -0.00000    0.02814    1.93431
 51 O     3.38175    0.04211   -0.45242
 52 O    -3.38171    0.04210   -0.45244
 53 O    -0.00021   -0.03383    3.49485
 54 O     0.00003   -0.06764   -3.00234
 55 Re   -0.00029    0.06360   -0.16716
 56 Re    0.00127    0.05825   -0.42826
 57 O     3.42727    0.09250   -0.14927
 58 O    -3.42705    0.09244   -0.14847
 59 O     0.00020   -0.08564    2.61076
 60 O    -0.00050    0.07532   -0.04524
 61 Re    0.00239    0.04610   -0.01173
 62 Re   -0.00381    0.00052    0.00886
 63 O     0.00533   -0.01078    0.01085
 64 O    -0.00366   -0.01012    0.01005
 65 O    -0.00148    0.06653   -0.13506
 66 O     0.00243    0.01520   -0.02094
 67 Re    0.00244   -0.01098   -0.07073
 68 Re    0.00841    0.18556    0.26658
 69 O    -0.03111   -0.01090    0.00207
 70 O     0.01911    0.00115   -0.00211
 71 O     0.00100    0.01315    0.09415
 72 N     0.01113   -0.06755   -0.15295
 73 N     0.00711   -0.04982   -0.09510
 74 O    -0.01396    0.03228   -0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478087    1.652695   25.649125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.459420    1.999616   26.696988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488834    4.265552   24.436205    ( 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  15:46:50  -4.12   +inf  -606.575599    3      1      
iter:   2  15:50:28  -2.91  -2.68  -609.008243    3      1      
iter:   3  15:54:05  -3.20  -1.84  -606.530145    3      1      
iter:   4  15:57:43  -3.95  -3.58  -606.529589    2      1      
iter:   5  16:01:19  -4.42  -3.92  -606.529429    2      1      
iter:   6  16:04:56  -4.79  -4.02  -606.529405    2      1      
iter:   7  16:08:32  -5.08  -4.28  -606.529216    2      1      
iter:   8  16:12:08  -5.29  -4.45  -606.529160    2      1      
iter:   9  16:15:51  -5.83  -4.10  -606.529224    2      1      
iter:  10  16:19:39  -5.99  -4.20  -606.529138    2      1      
iter:  11  16:23:31  -6.23  -4.54  -606.529118    2      1      
iter:  12  16:27:19  -6.42  -4.38  -606.529107    2      1      
iter:  13  16:31:07  -6.59  -4.64  -606.529081    2      1      
iter:  14  16:34:55  -6.75  -4.68  -606.529053    2      1      
iter:  15  16:38:42  -7.15  -4.54  -606.529085    2      1      
iter:  16  16:42:27  -7.19  -4.68  -606.529071    2      1      
iter:  17  16:46:11  -7.43  -4.81  -606.529066    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484077, -36.959245, -0.098209) |e|*Ang

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

Kinetic:       +570.779000
Potential:     -662.522713
External:        +0.000000
XC:            -540.581250
Entropy (-ST):   -1.671444
Local:          +26.631619
--------------------------
Free energy:   -607.364788
Extrapolated:  -606.529066

Fermi level: -5.25244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29689    0.13540
  0   307     -5.28715    0.13020
  0   308     -5.28335    0.12815
  0   309     -5.25131    0.11048

  1   306     -5.46536    0.39720
  1   307     -5.42387    0.37662
  1   308     -5.37333    0.34227
  1   309     -5.34655    0.31970



Forces in eV/Ang:
  0 O    -0.00009    0.00858    0.07615
  1 Re    0.00020    0.12431   -2.93068
  2 Re    0.00005   -0.02627    1.93877
  3 O     3.38273    0.00168   -0.48910
  4 O    -3.38279    0.00166   -0.48913
  5 O    -0.00024   -0.11341    3.48985
  6 O     0.00005    0.10517   -3.00470
  7 Re   -0.00048   -0.04327   -0.25973
  8 Re    0.00068    0.29503   -1.10469
  9 O     3.43815   -0.06623   -0.15936
 10 O    -3.43778   -0.06606   -0.15828
 11 O     0.00039    0.22263    2.73806
 12 O    -0.00108    0.03321    0.16760
 13 Re    0.00321   -0.39732    0.12760
 14 Re   -0.00500   -0.00138    0.01913
 15 O    -0.02622    0.00280    0.02241
 16 O     0.02969    0.00260    0.02120
 17 O    -0.00090   -0.14628    1.09994
 18 O     0.00297   -0.00339   -0.04677
 19 Re   -0.00192   -0.03241   -0.10033
 20 Re    0.00980   -0.06743   -2.26060
 21 O    -0.06401    0.24500    0.36236
 22 O     0.06481    0.25024    0.36283
 23 O    -0.00057   -0.02267    0.10254
 24 O     0.00003    0.01764    0.11572
 25 Re    0.00008   -0.05537   -2.98273
 26 Re   -0.00008   -0.00338    2.04449
 27 O     3.38732   -0.04294   -0.45026
 28 O    -3.38729   -0.04290   -0.45032
 29 O    -0.00010    0.07869    3.43487
 30 O     0.00015   -0.02825   -3.04800
 31 Re   -0.00037   -0.03732   -0.22287
 32 Re    0.00044   -0.23540   -1.09911
 33 O     3.57828   -0.03634   -0.26924
 34 O    -3.57799   -0.03645   -0.26846
 35 O     0.00054   -0.03462    2.89904
 36 O    -0.00046   -0.13868    0.18238
 37 Re    0.00330    0.45607   -0.36769
 38 Re   -0.00506   -0.02897    0.00728
 39 O    -0.02123   -0.00721    0.02753
 40 O     0.02391   -0.00732    0.02557
 41 O     0.00162   -0.04599    0.07077
 42 O     0.00313   -0.01004    0.00031
 43 Re   -0.00034   -0.00903   -0.15512
 44 Re    0.00944    0.16129   -0.09940
 45 O    -0.24341   -0.25689    0.30885
 46 O     0.24636   -0.26160    0.31221
 47 O    -0.00187    0.03014    0.03570
 48 O    -0.00002   -0.03010    0.11753
 49 Re   -0.00003   -0.03878   -2.93253
 50 Re   -0.00000    0.02814    1.93860
 51 O     3.38170    0.04210   -0.45142
 52 O    -3.38166    0.04210   -0.45144
 53 O    -0.00022   -0.03380    3.49638
 54 O     0.00004   -0.06758   -3.00031
 55 Re   -0.00030    0.06364   -0.16718
 56 Re    0.00126    0.05824   -0.42788
 57 O     3.42721    0.09250   -0.14957
 58 O    -3.42699    0.09245   -0.14877
 59 O     0.00019   -0.08561    2.61073
 60 O    -0.00044    0.07527   -0.04492
 61 Re    0.00198    0.04566   -0.01065
 62 Re   -0.00378    0.00035    0.00876
 63 O     0.00538   -0.01074    0.01031
 64 O    -0.00369   -0.01015    0.00960
 65 O    -0.00142    0.06721   -0.13501
 66 O     0.00237    0.01502   -0.02118
 67 Re    0.00323   -0.01119   -0.07145
 68 Re    0.00749    0.18408    0.25973
 69 O    -0.02980   -0.01018   -0.00069
 70 O     0.01642    0.00516   -0.00872
 71 O     0.00069    0.01280    0.09227
 72 N     0.01126   -0.07951   -0.25972
 73 N     0.00492   -0.00405    0.03749
 74 O    -0.00715    0.02620   -0.00377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478561    1.648576   25.648658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.459617    2.001592   26.694624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485954    4.273200   24.435653    ( 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  16:58:38  -3.64   +inf  -606.543390    2      1      
iter:   2  17:02:15  -3.45  -2.95  -607.143212    3      1      
iter:   3  17:05:50  -3.72  -2.13  -606.534045    3      1      
iter:   4  17:09:26  -4.22  -3.13  -606.529832    3      1      
iter:   5  17:13:02  -4.82  -4.12  -606.529676    2      1      
iter:   6  17:16:38  -5.19  -4.30  -606.529653    2      1      
iter:   7  17:20:23  -5.46  -4.44  -606.529591    2      1      
iter:   8  17:24:14  -5.83  -4.52  -606.529612    2      1      
iter:   9  17:28:03  -6.10  -4.65  -606.529609    2      1      
iter:  10  17:31:50  -6.50  -4.37  -606.529615    2      1      
iter:  11  17:35:39  -6.69  -4.31  -606.529610    2      1      
iter:  12  17:39:28  -6.99  -4.67  -606.529585    2      1      
iter:  13  17:43:18  -7.25  -4.75  -606.529601    2      1      
iter:  14  17:47:06  -7.46  -4.97  -606.529605    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483680, -36.961565, -0.097895) |e|*Ang

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

Kinetic:       +570.652900
Potential:     -662.413962
External:        +0.000000
XC:            -540.564388
Entropy (-ST):   -1.671342
Local:          +26.631516
--------------------------
Free energy:   -607.365276
Extrapolated:  -606.529605

Fermi level: -5.25241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29697    0.13547
  0   307     -5.28705    0.13017
  0   308     -5.28344    0.12821
  0   309     -5.25121    0.11044

  1   306     -5.46538    0.39723
  1   307     -5.42389    0.37665
  1   308     -5.37322    0.34221
  1   309     -5.34652    0.31970



Forces in eV/Ang:
  0 O    -0.00007    0.00864    0.07632
  1 Re    0.00019    0.12399   -2.93112
  2 Re    0.00005   -0.02632    1.93697
  3 O     3.38298    0.00169   -0.48947
  4 O    -3.38304    0.00168   -0.48950
  5 O    -0.00024   -0.11348    3.48876
  6 O     0.00007    0.10525   -3.00561
  7 Re   -0.00048   -0.04330   -0.25912
  8 Re    0.00068    0.29536   -1.10468
  9 O     3.43820   -0.06613   -0.15889
 10 O    -3.43783   -0.06596   -0.15780
 11 O     0.00038    0.22263    2.73912
 12 O    -0.00108    0.03350    0.16890
 13 Re    0.00333   -0.39754    0.12835
 14 Re   -0.00496   -0.00112    0.02045
 15 O    -0.02611    0.00269    0.02309
 16 O     0.02954    0.00251    0.02186
 17 O    -0.00094   -0.14384    1.10098
 18 O     0.00287   -0.00358   -0.04656
 19 Re   -0.00186   -0.03282   -0.09974
 20 Re    0.00839   -0.06765   -2.25054
 21 O    -0.06491    0.24508    0.36368
 22 O     0.06612    0.25046    0.36368
 23 O    -0.00076   -0.02184    0.10447
 24 O     0.00002    0.01757    0.11575
 25 Re    0.00008   -0.05510   -2.98313
 26 Re   -0.00008   -0.00335    2.04266
 27 O     3.38757   -0.04295   -0.45060
 28 O    -3.38756   -0.04292   -0.45066
 29 O    -0.00012    0.07859    3.43418
 30 O     0.00014   -0.02829   -3.04880
 31 Re   -0.00040   -0.03729   -0.22229
 32 Re    0.00053   -0.23541   -1.09905
 33 O     3.57831   -0.03633   -0.26881
 34 O    -3.57802   -0.03647   -0.26803
 35 O     0.00055   -0.03456    2.90015
 36 O    -0.00045   -0.13837    0.18320
 37 Re    0.00284    0.45312   -0.36914
 38 Re   -0.00500   -0.02898    0.00816
 39 O    -0.02152   -0.00717    0.02832
 40 O     0.02417   -0.00720    0.02645
 41 O     0.00287   -0.04284    0.07420
 42 O     0.00277   -0.00978    0.00018
 43 Re    0.00199   -0.01008   -0.15330
 44 Re    0.00657    0.15879   -0.08711
 45 O    -0.24507   -0.25040    0.31647
 46 O     0.24615   -0.25978    0.31589
 47 O    -0.00254    0.02984    0.03669
 48 O    -0.00003   -0.03012    0.11753
 49 Re    0.00000   -0.03878   -2.93301
 50 Re    0.00000    0.02813    1.93670
 51 O     3.38193    0.04210   -0.45177
 52 O    -3.38190    0.04209   -0.45179
 53 O    -0.00023   -0.03350    3.49530
 54 O     0.00004   -0.06757   -3.00120
 55 Re   -0.00033    0.06357   -0.16644
 56 Re    0.00125    0.05792   -0.42782
 57 O     3.42732    0.09242   -0.14906
 58 O    -3.42709    0.09241   -0.14826
 59 O     0.00018   -0.08570    2.61188
 60 O    -0.00033    0.07547   -0.04405
 61 Re    0.00123    0.04570   -0.00714
 62 Re   -0.00374    0.00009    0.00931
 63 O     0.00539   -0.01056    0.01073
 64 O    -0.00366   -0.01008    0.01013
 65 O    -0.00128    0.06892   -0.13422
 66 O     0.00226    0.01537   -0.02061
 67 Re    0.00530   -0.01105   -0.06912
 68 Re    0.00565    0.17905    0.25739
 69 O    -0.02680   -0.00692   -0.00494
 70 O     0.01085    0.01377   -0.01848
 71 O     0.00043    0.01251    0.09262
 72 N    -0.00240   -0.06192   -0.25395
 73 N     0.00450   -0.01574    0.04742
 74 O     0.00651    0.00049   -0.00247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.479249    1.646323   25.646701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461075    2.002754   26.692283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483952    4.273381   24.435946    ( 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  18:03:02  -4.23   +inf  -606.529922    2      1      
iter:   2  18:06:36  -5.01  -4.16  -606.530211    2      1      
iter:   3  18:10:13  -5.45  -3.74  -606.530315    2      1      
iter:   4  18:13:50  -5.79  -3.83  -606.529973    2      1      
iter:   5  18:17:30  -5.93  -4.36  -606.530085    2      1      
iter:   6  18:21:18  -6.32  -4.32  -606.530046    2      1      
iter:   7  18:25:07  -6.59  -4.58  -606.530058    2      1      
iter:   8  18:28:55  -6.59  -4.54  -606.530052    2      1      
iter:   9  18:32:44  -6.63  -4.44  -606.530326    2      1      
iter:  10  18:36:33  -6.66  -3.91  -606.530044    2      1      
iter:  11  18:40:23  -7.12  -4.89  -606.530056    2      1      
iter:  12  18:44:12  -7.26  -4.90  -606.530051    2      1      
iter:  13  18:48:01  -7.70  -4.67  -606.530051    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483397, -36.962368, -0.097791) |e|*Ang

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

Kinetic:       +570.468980
Potential:     -662.262203
External:        +0.000000
XC:            -540.531872
Entropy (-ST):   -1.671361
Local:          +26.630725
--------------------------
Free energy:   -607.365731
Extrapolated:  -606.530051

Fermi level: -5.25238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29697    0.13548
  0   307     -5.28701    0.13016
  0   308     -5.28346    0.12824
  0   309     -5.25111    0.11041

  1   306     -5.46534    0.39722
  1   307     -5.42395    0.37670
  1   308     -5.37314    0.34216
  1   309     -5.34650    0.31970



Forces in eV/Ang:
  0 O    -0.00006    0.00863    0.07606
  1 Re    0.00018    0.12408   -2.93125
  2 Re    0.00005   -0.02632    1.93601
  3 O     3.38276    0.00169   -0.48959
  4 O    -3.38282    0.00167   -0.48962
  5 O    -0.00023   -0.11346    3.48893
  6 O     0.00008    0.10532   -3.00581
  7 Re   -0.00048   -0.04328   -0.25922
  8 Re    0.00068    0.29546   -1.10505
  9 O     3.43838   -0.06611   -0.15879
 10 O    -3.43800   -0.06594   -0.15770
 11 O     0.00038    0.22261    2.73855
 12 O    -0.00108    0.03331    0.16833
 13 Re    0.00339   -0.39726    0.12830
 14 Re   -0.00492   -0.00111    0.02070
 15 O    -0.02619    0.00270    0.02369
 16 O     0.02960    0.00254    0.02244
 17 O    -0.00099   -0.14267    1.10089
 18 O     0.00282   -0.00402   -0.04611
 19 Re   -0.00182   -0.03275   -0.09884
 20 Re    0.00720   -0.06912   -2.24433
 21 O    -0.06463    0.24472    0.36462
 22 O     0.06615    0.25026    0.36424
 23 O    -0.00079   -0.02161    0.10608
 24 O     0.00002    0.01756    0.11546
 25 Re    0.00008   -0.05505   -2.98328
 26 Re   -0.00009   -0.00336    2.04168
 27 O     3.38737   -0.04295   -0.45072
 28 O    -3.38736   -0.04291   -0.45079
 29 O    -0.00013    0.07857    3.43438
 30 O     0.00014   -0.02828   -3.04891
 31 Re   -0.00041   -0.03732   -0.22246
 32 Re    0.00059   -0.23548   -1.09948
 33 O     3.57855   -0.03633   -0.26865
 34 O    -3.57825   -0.03650   -0.26786
 35 O     0.00057   -0.03463    2.89950
 36 O    -0.00045   -0.13796    0.18277
 37 Re    0.00253    0.45238   -0.36868
 38 Re   -0.00498   -0.02910    0.00805
 39 O    -0.02147   -0.00725    0.02893
 40 O     0.02409   -0.00720    0.02712
 41 O     0.00322   -0.04330    0.07447
 42 O     0.00240   -0.00966   -0.00023
 43 Re    0.00339   -0.01084   -0.15113
 44 Re    0.00400    0.16778   -0.07384
 45 O    -0.24507   -0.24851    0.31853
 46 O     0.24509   -0.26157    0.31471
 47 O    -0.00328    0.02956    0.03778
 48 O    -0.00004   -0.03010    0.11728
 49 Re    0.00002   -0.03895   -2.93315
 50 Re    0.00000    0.02813    1.93580
 51 O     3.38174    0.04210   -0.45190
 52 O    -3.38170    0.04209   -0.45192
 53 O    -0.00024   -0.03349    3.49545
 54 O     0.00005   -0.06766   -3.00139
 55 Re   -0.00035    0.06357   -0.16662
 56 Re    0.00124    0.05785   -0.42835
 57 O     3.42753    0.09242   -0.14892
 58 O    -3.42730    0.09244   -0.14812
 59 O     0.00019   -0.08560    2.61120
 60 O    -0.00026    0.07550   -0.04438
 61 Re    0.00074    0.04600   -0.00687
 62 Re   -0.00370    0.00014    0.00959
 63 O     0.00534   -0.01053    0.01129
 64 O    -0.00358   -0.01015    0.01079
 65 O    -0.00120    0.06949   -0.13310
 66 O     0.00217    0.01585   -0.02002
 67 Re    0.00641   -0.01084   -0.06749
 68 Re    0.00447    0.17653    0.26181
 69 O    -0.02806   -0.00894   -0.00090
 70 O     0.01063    0.01574   -0.01899
 71 O     0.00011    0.01269    0.09370
 72 N    -0.01679   -0.04034   -0.17623
 73 N    -0.00524   -0.05917   -0.01943
 74 O     0.01041    0.00337   -0.01651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.479611    1.642981   25.646184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.461957    2.005136   26.690233    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481268    4.278487   24.435665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:05  -3.83   +inf  -606.535642    3      1      
iter:   2  19:28:54  -3.83  -3.16  -606.771841    3      1      
iter:   3  19:32:42  -4.07  -2.33  -606.532699    3      1      
iter:   4  19:36:31  -4.56  -3.30  -606.530015    3      1      
iter:   5  19:40:20  -5.15  -4.26  -606.529993    2      1      
iter:   6  19:44:10  -5.44  -4.33  -606.529967    2      1      
iter:   7  19:47:58  -5.76  -4.50  -606.530023    2      1      
iter:   8  19:51:48  -6.20  -4.67  -606.530010    2      1      
iter:   9  19:55:37  -6.32  -4.23  -606.530044    2      1      
iter:  10  19:59:12  -6.70  -4.40  -606.530003    2      1      
iter:  11  20:02:49  -6.81  -4.85  -606.529983    2      1      
iter:  12  20:06:23  -7.20  -4.87  -606.530009    2      1      
iter:  13  20:10:02  -7.40  -4.73  -606.530004    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483001, -36.963465, -0.097627) |e|*Ang

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

Kinetic:       +570.354855
Potential:     -662.168668
External:        +0.000000
XC:            -540.512203
Entropy (-ST):   -1.671339
Local:          +26.631682
--------------------------
Free energy:   -607.365673
Extrapolated:  -606.530004

Fermi level: -5.25222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29677    0.13546
  0   307     -5.28695    0.13021
  0   308     -5.28321    0.12819
  0   309     -5.25110    0.11049

  1   306     -5.46515    0.39721
  1   307     -5.42365    0.37662
  1   308     -5.37308    0.34224
  1   309     -5.34635    0.31972



Forces in eV/Ang:
  0 O    -0.00004    0.00862    0.07670
  1 Re    0.00017    0.12365   -2.93147
  2 Re    0.00005   -0.02632    1.93637
  3 O     3.38311    0.00169   -0.48949
  4 O    -3.38317    0.00168   -0.48952
  5 O    -0.00023   -0.11346    3.48876
  6 O     0.00009    0.10532   -3.00484
  7 Re   -0.00048   -0.04334   -0.25930
  8 Re    0.00067    0.29538   -1.10547
  9 O     3.43807   -0.06618   -0.15896
 10 O    -3.43768   -0.06601   -0.15785
 11 O     0.00038    0.22256    2.73769
 12 O    -0.00108    0.03369    0.16781
 13 Re    0.00348   -0.39740    0.12744
 14 Re   -0.00486   -0.00121    0.01939
 15 O    -0.02624    0.00265    0.02282
 16 O     0.02961    0.00251    0.02155
 17 O    -0.00103   -0.14140    1.10051
 18 O     0.00275   -0.00387   -0.04723
 19 Re   -0.00179   -0.03291   -0.09958
 20 Re    0.00584   -0.06848   -2.24250
 21 O    -0.06474    0.24465    0.36452
 22 O     0.06664    0.25028    0.36357
 23 O    -0.00118   -0.02184    0.10624
 24 O     0.00002    0.01750    0.11598
 25 Re    0.00009   -0.05484   -2.98360
 26 Re   -0.00009   -0.00332    2.04195
 27 O     3.38772   -0.04295   -0.45063
 28 O    -3.38771   -0.04291   -0.45070
 29 O    -0.00015    0.07846    3.43451
 30 O     0.00013   -0.02828   -3.04795
 31 Re   -0.00044   -0.03732   -0.22258
 32 Re    0.00067   -0.23519   -1.09995
 33 O     3.57833   -0.03632   -0.26883
 34 O    -3.57804   -0.03651   -0.26804
 35 O     0.00059   -0.03460    2.89875
 36 O    -0.00045   -0.13811    0.18182
 37 Re    0.00208    0.45028   -0.37144
 38 Re   -0.00490   -0.02907    0.00656
 39 O    -0.02161   -0.00727    0.02827
 40 O     0.02419   -0.00713    0.02652
 41 O     0.00415   -0.04069    0.07704
 42 O     0.00211   -0.00947   -0.00094
 43 Re    0.00560   -0.01075   -0.15306
 44 Re    0.00037    0.16392   -0.06433
 45 O    -0.24627   -0.24336    0.32384
 46 O     0.24479   -0.26038    0.31642
 47 O    -0.00363    0.02992    0.03732
 48 O    -0.00005   -0.03005    0.11772
 49 Re    0.00004   -0.03878   -2.93339
 50 Re    0.00001    0.02811    1.93609
 51 O     3.38207    0.04210   -0.45180
 52 O    -3.38203    0.04209   -0.45182
 53 O    -0.00024   -0.03331    3.49566
 54 O     0.00006   -0.06766   -3.00038
 55 Re   -0.00037    0.06361   -0.16666
 56 Re    0.00123    0.05766   -0.42894
 57 O     3.42729    0.09250   -0.14907
 58 O    -3.42705    0.09255   -0.14826
 59 O     0.00018   -0.08560    2.61044
 60 O    -0.00016    0.07560   -0.04520
 61 Re    0.00002    0.04604   -0.00576
 62 Re   -0.00364    0.00030    0.00807
 63 O     0.00533   -0.01040    0.01040
 64 O    -0.00354   -0.01012    0.01001
 65 O    -0.00106    0.06967   -0.13530
 66 O     0.00209    0.01558   -0.02058
 67 Re    0.00856   -0.01101   -0.06754
 68 Re    0.00270    0.17421    0.25648
 69 O    -0.02581   -0.00769   -0.00504
 70 O     0.00603    0.02173   -0.02820
 71 O    -0.00012    0.01244    0.09285
 72 N    -0.03004   -0.01341   -0.12469
 73 N     0.00071   -0.07709   -0.05920
 74 O     0.02198   -0.04870   -0.02128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.480155    1.637568   25.644959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.463775    2.008964   26.686477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.476781    4.285676   24.435183    ( 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  20:50:50  -3.45   +inf  -606.534283    2      1      
iter:   2  20:54:37  -3.69  -3.13  -606.820530    3      1      
iter:   3  20:58:11  -3.95  -2.29  -606.529649    3      1      
iter:   4  21:01:48  -4.55  -3.93  -606.529698    2      1      
iter:   5  21:05:25  -4.94  -3.95  -606.529507    2      1      
iter:   6  21:09:01  -5.22  -4.03  -606.529591    2      1      
iter:   7  21:12:47  -5.49  -4.40  -606.529590    2      1      
iter:   8  21:16:36  -5.83  -4.50  -606.529573    2      1      
iter:   9  21:20:24  -6.11  -4.61  -606.529582    2      1      
iter:  10  21:24:12  -6.29  -4.34  -606.529600    2      1      
iter:  11  21:28:02  -6.59  -3.98  -606.529527    2      1      
iter:  12  21:31:51  -7.05  -4.56  -606.529563    2      1      
iter:  13  21:35:43  -7.21  -4.67  -606.529540    2      1      
iter:  14  21:39:32  -7.38  -4.83  -606.529551    2      1      
iter:  15  21:43:20  -7.65  -4.85  -606.529560    2      1      

Converged after 15 iterations.

Dipole moment: (-56.482371, -36.965202, -0.097447) |e|*Ang

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

Kinetic:       +570.173824
Potential:     -662.019447
External:        +0.000000
XC:            -540.480777
Entropy (-ST):   -1.671273
Local:          +26.632478
--------------------------
Free energy:   -607.365196
Extrapolated:  -606.529560

Fermi level: -5.25230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29683    0.13545
  0   307     -5.28713    0.13027
  0   308     -5.28325    0.12817
  0   309     -5.25130    0.11056

  1   306     -5.46504    0.39713
  1   307     -5.42372    0.37661
  1   308     -5.37319    0.34227
  1   309     -5.34641    0.31971



Forces in eV/Ang:
  0 O    -0.00001    0.00863    0.07658
  1 Re    0.00014    0.12330   -2.93157
  2 Re    0.00004   -0.02632    1.93602
  3 O     3.38242    0.00171   -0.48969
  4 O    -3.38248    0.00169   -0.48972
  5 O    -0.00022   -0.11341    3.48807
  6 O     0.00012    0.10525   -3.00758
  7 Re   -0.00049   -0.04335   -0.26026
  8 Re    0.00067    0.29560   -1.10560
  9 O     3.43828   -0.06614   -0.15925
 10 O    -3.43788   -0.06597   -0.15813
 11 O     0.00037    0.22254    2.73865
 12 O    -0.00108    0.03426    0.16969
 13 Re    0.00371   -0.39759    0.12731
 14 Re   -0.00482   -0.00115    0.02003
 15 O    -0.02619    0.00266    0.02290
 16 O     0.02951    0.00257    0.02163
 17 O    -0.00098   -0.13919    1.10162
 18 O     0.00258   -0.00359   -0.04721
 19 Re   -0.00181   -0.03304   -0.09882
 20 Re    0.00331   -0.06985   -2.23648
 21 O    -0.06536    0.24456    0.36529
 22 O     0.06793    0.25038    0.36358
 23 O    -0.00160   -0.02178    0.10594
 24 O     0.00001    0.01747    0.11570
 25 Re    0.00010   -0.05459   -2.98374
 26 Re   -0.00009   -0.00328    2.04166
 27 O     3.38702   -0.04297   -0.45082
 28 O    -3.38703   -0.04293   -0.45090
 29 O    -0.00019    0.07834    3.43423
 30 O     0.00011   -0.02827   -3.05061
 31 Re   -0.00049   -0.03734   -0.22349
 32 Re    0.00082   -0.23508   -1.10002
 33 O     3.57856   -0.03625   -0.26912
 34 O    -3.57826   -0.03650   -0.26833
 35 O     0.00061   -0.03455    2.89962
 36 O    -0.00043   -0.13811    0.18317
 37 Re    0.00144    0.44724   -0.37359
 38 Re   -0.00483   -0.02919    0.00779
 39 O    -0.02162   -0.00729    0.02835
 40 O     0.02414   -0.00701    0.02676
 41 O     0.00636   -0.03801    0.08055
 42 O     0.00158   -0.00922   -0.00056
 43 Re    0.00914   -0.01131   -0.15358
 44 Re   -0.00515    0.16777   -0.04823
 45 O    -0.24754   -0.23595    0.32987
 46 O     0.24329   -0.25980    0.31695
 47 O    -0.00442    0.03008    0.03694
 48 O    -0.00006   -0.03006    0.11742
 49 Re    0.00008   -0.03873   -2.93351
 50 Re    0.00001    0.02806    1.93571
 51 O     3.38136    0.04210   -0.45198
 52 O    -3.38132    0.04207   -0.45201
 53 O    -0.00026   -0.03312    3.49539
 54 O     0.00007   -0.06751   -3.00296
 55 Re   -0.00042    0.06363   -0.16749
 56 Re    0.00122    0.05734   -0.42888
 57 O     3.42759    0.09243   -0.14942
 58 O    -3.42734    0.09254   -0.14862
 59 O     0.00017   -0.08565    2.61131
 60 O     0.00001    0.07558   -0.04371
 61 Re   -0.00109    0.04604   -0.00288
 62 Re   -0.00361    0.00036    0.00849
 63 O     0.00533   -0.01033    0.01019
 64 O    -0.00348   -0.01022    0.01002
 65 O    -0.00079    0.07079   -0.13553
 66 O     0.00188    0.01555   -0.02029
 67 Re    0.01190   -0.01102   -0.06565
 68 Re   -0.00009    0.16905    0.25435
 69 O    -0.02443   -0.00649   -0.00716
 70 O     0.00041    0.03129   -0.03858
 71 O    -0.00051    0.01212    0.09162
 72 N    -0.04273    0.01643   -0.04950
 73 N     0.00413   -0.11362   -0.15891
 74 O     0.03140   -0.11410   -0.03806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.479294    1.643394   25.646716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.462827    2.006561   26.690380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.480955    4.277490   24.435306    ( 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  22:16:50  -3.42   +inf  -606.601130    3      1      
iter:   2  22:20:39  -2.72  -2.59  -610.249630    3      1      
iter:   3  22:24:28  -3.04  -1.76  -606.531860    3      1      
iter:   4  22:28:18  -3.81  -3.46  -606.530693    2      1      
iter:   5  22:32:06  -4.22  -3.70  -606.530820    2      1      
iter:   6  22:35:55  -4.60  -3.82  -606.530362    2      1      
iter:   7  22:39:43  -4.89  -4.02  -606.530029    2      1      
iter:   8  22:43:34  -5.13  -4.31  -606.529960    2      1      
iter:   9  22:47:23  -5.69  -4.05  -606.530290    2      1      
iter:  10  22:51:13  -5.79  -3.81  -606.529910    2      1      
iter:  11  22:54:51  -5.89  -4.30  -606.529962    2      1      
iter:  12  22:58:26  -6.15  -4.24  -606.529889    2      1      
iter:  13  23:02:04  -6.40  -4.28  -606.529862    2      1      
iter:  14  23:05:40  -6.50  -4.54  -606.529831    2      1      
iter:  15  23:09:10  -6.93  -4.51  -606.529910    2      1      
iter:  16  23:12:44  -6.91  -4.29  -606.529836    2      1      
iter:  17  23:16:17  -6.97  -4.76  -606.529862    2      1      
iter:  18  23:19:46  -7.27  -4.62  -606.529850    2      1      
iter:  19  23:23:15  -7.32  -4.68  -606.529862    2      1      
iter:  20  23:26:44  -7.40  -4.87  -606.529865    2      1      

Converged after 20 iterations.

Dipole moment: (-56.482859, -36.963022, -0.097440) |e|*Ang

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

Kinetic:       +570.437528
Potential:     -662.239428
External:        +0.000000
XC:            -540.524611
Entropy (-ST):   -1.671329
Local:          +26.632311
--------------------------
Free energy:   -607.365530
Extrapolated:  -606.529865

Fermi level: -5.25155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29623    0.13553
  0   307     -5.28600    0.13006
  0   308     -5.28270    0.12828
  0   309     -5.25012    0.11032

  1   306     -5.46477    0.39733
  1   307     -5.42320    0.37674
  1   308     -5.37218    0.34206
  1   309     -5.34563    0.31967



Forces in eV/Ang:
  0 O    -0.00004    0.00858    0.07579
  1 Re    0.00017    0.12390   -2.93054
  2 Re    0.00005   -0.02636    1.93917
  3 O     3.38336    0.00169   -0.48953
  4 O    -3.38342    0.00167   -0.48956
  5 O    -0.00023   -0.11343    3.48978
  6 O     0.00008    0.10540   -3.00241
  7 Re   -0.00049   -0.04334   -0.25859
  8 Re    0.00067    0.29557   -1.10457
  9 O     3.43806   -0.06618   -0.15892
 10 O    -3.43769   -0.06601   -0.15781
 11 O     0.00039    0.22242    2.73855
 12 O    -0.00106    0.03403    0.16898
 13 Re    0.00348   -0.39726    0.12821
 14 Re   -0.00487   -0.00096    0.02073
 15 O    -0.02609    0.00259    0.02295
 16 O     0.02948    0.00246    0.02168
 17 O    -0.00091   -0.14117    1.10073
 18 O     0.00273   -0.00426   -0.04686
 19 Re   -0.00182   -0.03284   -0.10000
 20 Re    0.00537   -0.07472   -2.24939
 21 O    -0.06561    0.24496    0.36539
 22 O     0.06755    0.25054    0.36441
 23 O    -0.00129   -0.02175    0.10478
 24 O     0.00001    0.01753    0.11514
 25 Re    0.00010   -0.05496   -2.98259
 26 Re   -0.00009   -0.00332    2.04483
 27 O     3.38794   -0.04294   -0.45066
 28 O    -3.38794   -0.04291   -0.45073
 29 O    -0.00015    0.07860    3.43540
 30 O     0.00013   -0.02831   -3.04556
 31 Re   -0.00044   -0.03727   -0.22186
 32 Re    0.00067   -0.23555   -1.09902
 33 O     3.57831   -0.03629   -0.26882
 34 O    -3.57800   -0.03650   -0.26803
 35 O     0.00059   -0.03454    2.89970
 36 O    -0.00039   -0.13820    0.18291
 37 Re    0.00210    0.45089   -0.37011
 38 Re   -0.00489   -0.02896    0.00783
 39 O    -0.02144   -0.00722    0.02788
 40 O     0.02402   -0.00708    0.02613
 41 O     0.00354   -0.04102    0.07606
 42 O     0.00206   -0.00945   -0.00034
 43 Re    0.00631   -0.01140   -0.15286
 44 Re   -0.00770    0.17790   -0.08923
 45 O    -0.24555   -0.24547    0.32095
 46 O     0.24439   -0.26160    0.31440
 47 O    -0.00195    0.03013    0.03704
 48 O    -0.00004   -0.03004    0.11697
 49 Re    0.00004   -0.03890   -2.93244
 50 Re    0.00001    0.02813    1.93892
 51 O     3.38231    0.04209   -0.45184
 52 O    -3.38227    0.04207   -0.45187
 53 O    -0.00024   -0.03348    3.49654
 54 O     0.00006   -0.06764   -2.99790
 55 Re   -0.00036    0.06356   -0.16600
 56 Re    0.00122    0.05783   -0.42800
 57 O     3.42727    0.09246   -0.14909
 58 O    -3.42703    0.09253   -0.14829
 59 O     0.00019   -0.08550    2.61120
 60 O    -0.00012    0.07564   -0.04427
 61 Re   -0.00001    0.04575   -0.00553
 62 Re   -0.00366   -0.00011    0.00942
 63 O     0.00550   -0.01041    0.01029
 64 O    -0.00369   -0.01014    0.00990
 65 O    -0.00096    0.07038   -0.13361
 66 O     0.00203    0.01589   -0.02042
 67 Re    0.00946   -0.01103   -0.06689
 68 Re    0.00257    0.17272    0.25971
 69 O    -0.02789   -0.00819   -0.00229
 70 O     0.00859    0.02033   -0.02431
 71 O     0.00011    0.01214    0.09223
 72 N    -0.02048   -0.03862   -0.12473
 73 N     0.01232   -0.07082   -0.04315
 74 O     0.01259   -0.00674    0.00099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.479167    1.642306   25.646920    ( 0.0000,  0.0000,  0.0000)
  73 N      3.463419    2.007801   26.689867    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479959    4.279496   24.435032    ( 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  23:35:48  -4.32   +inf  -606.588984    3      1      
iter:   2  23:39:37  -2.80  -2.64  -609.470978    3      1      
iter:   3  23:43:27  -3.11  -1.80  -606.530607    3      1      
iter:   4  23:47:12  -3.88  -3.48  -606.530728    2      1      
iter:   5  23:50:48  -4.31  -3.67  -606.529985    2      1      
iter:   6  23:54:25  -4.71  -4.15  -606.529907    2      1      
iter:   7  23:58:02  -4.99  -4.38  -606.529845    2      1      
iter:   8  00:01:39  -5.34  -4.58  -606.529768    2      1      
iter:   9  00:05:22  -5.63  -4.74  -606.529772    2      1      
iter:  10  00:09:12  -5.99  -4.56  -606.529729    1      1      
iter:  11  00:13:02  -6.23  -4.67  -606.529721    2      1      
iter:  12  00:16:50  -6.48  -4.81  -606.529726    2      1      
iter:  13  00:20:40  -6.68  -4.77  -606.529722    2      1      
iter:  14  00:24:15  -6.95  -5.05  -606.529715    2      1      
iter:  15  00:27:46  -7.11  -4.99  -606.529728    1      1      
iter:  16  00:31:18  -7.40  -4.94  -606.529717    1      1      
iter:  17  00:34:46  -7.49  -5.11  -606.529716    2      1      

Converged after 17 iterations.

Dipole moment: (-56.482751, -36.963263, -0.097235) |e|*Ang

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

Kinetic:       +570.417830
Potential:     -662.222029
External:        +0.000000
XC:            -540.522154
Entropy (-ST):   -1.671272
Local:          +26.632272
--------------------------
Free energy:   -607.365352
Extrapolated:  -606.529716

Fermi level: -5.25165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29619    0.13545
  0   307     -5.28640    0.13022
  0   308     -5.28262    0.12818
  0   309     -5.25056    0.11050

  1   306     -5.46452    0.39718
  1   307     -5.42312    0.37664
  1   308     -5.37249    0.34223
  1   309     -5.34575    0.31969



Forces in eV/Ang:
  0 O    -0.00004    0.00865    0.07651
  1 Re    0.00016    0.12366   -2.93089
  2 Re    0.00005   -0.02632    1.93730
  3 O     3.38268    0.00170   -0.48949
  4 O    -3.38273    0.00168   -0.48952
  5 O    -0.00023   -0.11354    3.48893
  6 O     0.00010    0.10540   -3.00533
  7 Re   -0.00049   -0.04339   -0.25911
  8 Re    0.00067    0.29543   -1.10534
  9 O     3.43822   -0.06617   -0.15861
 10 O    -3.43783   -0.06600   -0.15750
 11 O     0.00038    0.22251    2.73788
 12 O    -0.00108    0.03410    0.16863
 13 Re    0.00356   -0.39767    0.12803
 14 Re   -0.00487   -0.00129    0.02021
 15 O    -0.02624    0.00265    0.02333
 16 O     0.02962    0.00252    0.02207
 17 O    -0.00082   -0.14083    1.10115
 18 O     0.00268   -0.00395   -0.04724
 19 Re   -0.00184   -0.03293   -0.09983
 20 Re    0.00453   -0.07288   -2.24678
 21 O    -0.06570    0.24461    0.36498
 22 O     0.06785    0.25026    0.36386
 23 O    -0.00140   -0.02207    0.10537
 24 O     0.00001    0.01748    0.11583
 25 Re    0.00010   -0.05488   -2.98295
 26 Re   -0.00009   -0.00334    2.04297
 27 O     3.38727   -0.04297   -0.45061
 28 O    -3.38727   -0.04293   -0.45069
 29 O    -0.00016    0.07852    3.43465
 30 O     0.00012   -0.02829   -3.04835
 31 Re   -0.00045   -0.03729   -0.22242
 32 Re    0.00072   -0.23529   -1.09977
 33 O     3.57842   -0.03629   -0.26851
 34 O    -3.57812   -0.03651   -0.26771
 35 O     0.00059   -0.03461    2.89899
 36 O    -0.00041   -0.13847    0.18245
 37 Re    0.00197    0.45033   -0.37179
 38 Re   -0.00490   -0.02906    0.00712
 39 O    -0.02154   -0.00717    0.02876
 40 O     0.02410   -0.00699    0.02707
 41 O     0.00483   -0.04068    0.07623
 42 O     0.00197   -0.00951   -0.00052
 43 Re    0.00695   -0.01137   -0.15435
 44 Re   -0.00493    0.16937   -0.08745
 45 O    -0.24619   -0.24278    0.32231
 46 O     0.24409   -0.26093    0.31439
 47 O    -0.00278    0.03029    0.03681
 48 O    -0.00004   -0.03006    0.11754
 49 Re    0.00004   -0.03876   -2.93279
 50 Re    0.00001    0.02813    1.93700
 51 O     3.38163    0.04212   -0.45179
 52 O    -3.38159    0.04209   -0.45181
 53 O    -0.00024   -0.03328    3.49568
 54 O     0.00006   -0.06770   -3.00081
 55 Re   -0.00038    0.06360   -0.16648
 56 Re    0.00122    0.05767   -0.42882
 57 O     3.42744    0.09247   -0.14876
 58 O    -3.42720    0.09254   -0.14797
 59 O     0.00018   -0.08555    2.61066
 60 O    -0.00011    0.07567   -0.04470
 61 Re   -0.00027    0.04566   -0.00526
 62 Re   -0.00366    0.00033    0.00870
 63 O     0.00537   -0.01045    0.01093
 64 O    -0.00356   -0.01023    0.01061
 65 O    -0.00092    0.06998   -0.13546
 66 O     0.00199    0.01567   -0.02063
 67 Re    0.00998   -0.01082   -0.06736
 68 Re    0.00195    0.17421    0.25709
 69 O    -0.02691   -0.00753   -0.00426
 70 O     0.00617    0.02344   -0.02827
 71 O    -0.00002    0.01237    0.09225
 72 N    -0.03332   -0.02047   -0.11113
 73 N     0.00791   -0.08014   -0.06182
 74 O     0.02968   -0.05901    0.00548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478251    1.641029   25.648220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465978    2.011981   26.689330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.478002    4.281186   24.434447    ( 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  00:54:51  -3.96   +inf  -606.540148    2      1      
iter:   2  00:58:28  -3.51  -2.99  -607.117431    3      1      
iter:   3  01:02:13  -3.76  -2.14  -606.529947    3      1      
iter:   4  01:06:03  -4.43  -3.55  -606.529481    2      1      
iter:   5  01:09:53  -4.95  -4.27  -606.529366    2      1      
iter:   6  01:13:44  -5.28  -4.50  -606.529279    2      1      
iter:   7  01:17:32  -5.57  -4.68  -606.529245    2      1      
iter:   8  01:21:21  -5.98  -4.67  -606.529284    2      1      
iter:   9  01:25:08  -6.15  -4.53  -606.529268    2      1      
iter:  10  01:28:58  -6.56  -4.43  -606.529277    2      1      
iter:  11  01:32:47  -6.78  -4.67  -606.529289    2      1      
iter:  12  01:36:41  -7.07  -4.78  -606.529276    2      1      
iter:  13  01:40:30  -7.30  -4.87  -606.529270    2      1      
iter:  14  01:44:03  -7.62  -5.10  -606.529282    2      1      

Converged after 14 iterations.

Dipole moment: (-56.482703, -36.963081, -0.096978) |e|*Ang

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

Kinetic:       +570.466363
Potential:     -662.265418
External:        +0.000000
XC:            -540.527187
Entropy (-ST):   -1.671184
Local:          +26.632551
--------------------------
Free energy:   -607.364874
Extrapolated:  -606.529282

Fermi level: -5.25170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29628    0.13547
  0   307     -5.28648    0.13024
  0   308     -5.28271    0.12820
  0   309     -5.25064    0.11052

  1   306     -5.46454    0.39717
  1   307     -5.42312    0.37662
  1   308     -5.37256    0.34224
  1   309     -5.34582    0.31970



Forces in eV/Ang:
  0 O    -0.00004    0.00862    0.07638
  1 Re    0.00014    0.12357   -2.93118
  2 Re    0.00004   -0.02632    1.93724
  3 O     3.38273    0.00170   -0.48936
  4 O    -3.38278    0.00168   -0.48939
  5 O    -0.00023   -0.11333    3.48835
  6 O     0.00011    0.10526   -3.00650
  7 Re   -0.00051   -0.04333   -0.25962
  8 Re    0.00064    0.29539   -1.10533
  9 O     3.43826   -0.06615   -0.15913
 10 O    -3.43783   -0.06598   -0.15802
 11 O     0.00038    0.22253    2.73878
 12 O    -0.00112    0.03406    0.16971
 13 Re    0.00366   -0.39795    0.12842
 14 Re   -0.00484   -0.00122    0.02094
 15 O    -0.02616    0.00267    0.02326
 16 O     0.02953    0.00255    0.02198
 17 O    -0.00070   -0.14001    1.10065
 18 O     0.00264   -0.00377   -0.04734
 19 Re   -0.00203   -0.03299   -0.09918
 20 Re    0.00236   -0.07416   -2.24522
 21 O    -0.06549    0.24480    0.36591
 22 O     0.06816    0.25067    0.36412
 23 O    -0.00199   -0.02153    0.10533
 24 O     0.00001    0.01751    0.11568
 25 Re    0.00012   -0.05491   -2.98328
 26 Re   -0.00009   -0.00330    2.04293
 27 O     3.38731   -0.04296   -0.45048
 28 O    -3.38731   -0.04292   -0.45057
 29 O    -0.00018    0.07847    3.43411
 30 O     0.00012   -0.02829   -3.04964
 31 Re   -0.00047   -0.03733   -0.22285
 32 Re    0.00080   -0.23523   -1.09957
 33 O     3.57839   -0.03626   -0.26901
 34 O    -3.57809   -0.03652   -0.26821
 35 O     0.00061   -0.03453    2.89967
 36 O    -0.00042   -0.13833    0.18335
 37 Re    0.00173    0.45000   -0.37238
 38 Re   -0.00486   -0.02903    0.00841
 39 O    -0.02150   -0.00722    0.02845
 40 O     0.02403   -0.00696    0.02682
 41 O     0.00577   -0.03948    0.07718
 42 O     0.00170   -0.00930   -0.00013
 43 Re    0.00802   -0.01112   -0.15407
 44 Re   -0.00469    0.16511   -0.10528
 45 O    -0.24718   -0.24050    0.32611
 46 O     0.24393   -0.26259    0.31434
 47 O    -0.00411    0.03003    0.03730
 48 O    -0.00004   -0.03006    0.11735
 49 Re    0.00005   -0.03866   -2.93308
 50 Re    0.00001    0.02808    1.93694
 51 O     3.38166    0.04210   -0.45166
 52 O    -3.38162    0.04207   -0.45169
 53 O    -0.00025   -0.03337    3.49544
 54 O     0.00007   -0.06752   -3.00191
 55 Re   -0.00039    0.06362   -0.16692
 56 Re    0.00121    0.05765   -0.42838
 57 O     3.42745    0.09243   -0.14934
 58 O    -3.42723    0.09253   -0.14855
 59 O     0.00018   -0.08562    2.61143
 60 O    -0.00005    0.07572   -0.04392
 61 Re   -0.00081    0.04553   -0.00421
 62 Re   -0.00362    0.00023    0.00955
 63 O     0.00541   -0.01043    0.01050
 64 O    -0.00358   -0.01029    0.01029
 65 O    -0.00089    0.07006   -0.13515
 66 O     0.00194    0.01557   -0.02061
 67 Re    0.01091   -0.01083   -0.06731
 68 Re    0.00084    0.17378    0.25675
 69 O    -0.02644   -0.00814   -0.00426
 70 O     0.00372    0.02728   -0.03317
 71 O    -0.00046    0.01222    0.09203
 72 N    -0.04533   -0.03249   -0.08511
 73 N     0.00015   -0.09557   -0.06652
 74 O     0.04054   -0.07337    0.02853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.478017    1.641999   25.648459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465051    2.010455   26.690567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479313    4.280481   24.434826    ( 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  02:20:58  -4.53   +inf  -606.545850    2      1      
iter:   2  02:24:47  -3.33  -2.90  -607.477528    3      1      
iter:   3  02:28:36  -3.58  -2.04  -606.529837    3      1      
iter:   4  02:32:24  -4.36  -3.76  -606.529464    2      1      
iter:   5  02:36:14  -4.81  -4.03  -606.529380    2      1      
iter:   6  02:40:04  -5.20  -4.44  -606.529361    2      1      
iter:   7  02:43:52  -5.51  -4.72  -606.529335    2      1      
iter:   8  02:47:27  -5.81  -4.79  -606.529314    2      1      
iter:   9  02:51:04  -6.32  -4.75  -606.529421    2      1      
iter:  10  02:54:41  -6.39  -4.18  -606.529307    2      1      
iter:  11  02:58:19  -6.63  -5.03  -606.529317    2      1      
iter:  12  03:02:03  -6.90  -4.78  -606.529314    2      1      
iter:  13  03:05:51  -7.12  -4.93  -606.529311    2      1      
iter:  14  03:09:26  -7.36  -5.08  -606.529310    1      1      
iter:  15  03:12:58  -7.63  -5.12  -606.529316    2      1      

Converged after 15 iterations.

Dipole moment: (-56.482810, -36.963079, -0.097360) |e|*Ang

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

Kinetic:       +570.414076
Potential:     -662.222473
External:        +0.000000
XC:            -540.517437
Entropy (-ST):   -1.671243
Local:          +26.632140
--------------------------
Free energy:   -607.364938
Extrapolated:  -606.529316

Fermi level: -5.25205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29663    0.13547
  0   307     -5.28681    0.13023
  0   308     -5.28306    0.12820
  0   309     -5.25097    0.11051

  1   306     -5.46488    0.39716
  1   307     -5.42350    0.37663
  1   308     -5.37289    0.34223
  1   309     -5.34616    0.31970



Forces in eV/Ang:
  0 O    -0.00004    0.00860    0.07635
  1 Re    0.00015    0.12362   -2.93156
  2 Re    0.00005   -0.02633    1.93701
  3 O     3.38266    0.00170   -0.48956
  4 O    -3.38272    0.00168   -0.48959
  5 O    -0.00024   -0.11331    3.48837
  6 O     0.00010    0.10525   -3.00640
  7 Re   -0.00050   -0.04333   -0.25990
  8 Re    0.00065    0.29540   -1.10563
  9 O     3.43831   -0.06614   -0.15928
 10 O    -3.43790   -0.06597   -0.15817
 11 O     0.00039    0.22256    2.73857
 12 O    -0.00110    0.03395    0.16934
 13 Re    0.00358   -0.39791    0.12814
 14 Re   -0.00487   -0.00118    0.02036
 15 O    -0.02612    0.00268    0.02314
 16 O     0.02952    0.00254    0.02185
 17 O    -0.00054   -0.14035    1.10075
 18 O     0.00268   -0.00381   -0.04729
 19 Re   -0.00189   -0.03289   -0.09909
 20 Re    0.00296   -0.07420   -2.24677
 21 O    -0.06540    0.24481    0.36567
 22 O     0.06785    0.25063    0.36442
 23 O    -0.00164   -0.02185    0.10525
 24 O     0.00001    0.01752    0.11565
 25 Re    0.00012   -0.05493   -2.98368
 26 Re   -0.00009   -0.00330    2.04268
 27 O     3.38725   -0.04296   -0.45068
 28 O    -3.38725   -0.04292   -0.45076
 29 O    -0.00017    0.07846    3.43413
 30 O     0.00012   -0.02830   -3.04951
 31 Re   -0.00046   -0.03733   -0.22309
 32 Re    0.00075   -0.23528   -1.09991
 33 O     3.57848   -0.03627   -0.26913
 34 O    -3.57817   -0.03651   -0.26833
 35 O     0.00060   -0.03455    2.89958
 36 O    -0.00038   -0.13827    0.18303
 37 Re    0.00194    0.45018   -0.37243
 38 Re   -0.00489   -0.02904    0.00789
 39 O    -0.02149   -0.00723    0.02839
 40 O     0.02405   -0.00701    0.02670
 41 O     0.00471   -0.04000    0.07670
 42 O     0.00186   -0.00935   -0.00039
 43 Re    0.00755   -0.01123   -0.15382
 44 Re   -0.00832    0.17173   -0.08945
 45 O    -0.24609   -0.24231    0.32356
 46 O     0.24399   -0.26126    0.31495
 47 O    -0.00247    0.03023    0.03718
 48 O    -0.00003   -0.03006    0.11738
 49 Re    0.00003   -0.03868   -2.93347
 50 Re    0.00001    0.02810    1.93674
 51 O     3.38160    0.04210   -0.45186
 52 O    -3.38156    0.04208   -0.45188
 53 O    -0.00024   -0.03342    3.49539
 54 O     0.00006   -0.06752   -3.00183
 55 Re   -0.00038    0.06361   -0.16718
 56 Re    0.00121    0.05768   -0.42869
 57 O     3.42751    0.09242   -0.14947
 58 O    -3.42729    0.09251   -0.14868
 59 O     0.00019   -0.08563    2.61121
 60 O    -0.00007    0.07577   -0.04420
 61 Re   -0.00044    0.04582   -0.00473
 62 Re   -0.00365    0.00022    0.00911
 63 O     0.00540   -0.01045    0.01052
 64 O    -0.00358   -0.01024    0.01023
 65 O    -0.00090    0.07012   -0.13519
 66 O     0.00196    0.01555   -0.02065
 67 Re    0.01061   -0.01098   -0.06669
 68 Re    0.00160    0.17289    0.25913
 69 O    -0.02641   -0.00732   -0.00455
 70 O     0.00539    0.02447   -0.02948
 71 O    -0.00005    0.01219    0.09225
 72 N    -0.03445   -0.02393   -0.07066
 73 N     0.01686   -0.07814   -0.08925
 74 O     0.02614   -0.06318    0.00747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.477619    1.644932   25.648917    ( 0.0000,  0.0000,  0.0000)
  73 N      3.462967    2.006492   26.693605    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482760    4.277265   24.435736    ( 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  03:25:44  -3.76   +inf  -606.540826    2      1      
iter:   2  03:29:35  -3.44  -2.97  -607.187187    3      1      
iter:   3  03:33:23  -3.70  -2.12  -606.531002    3      1      
iter:   4  03:37:13  -4.43  -3.48  -606.529518    3      1      
iter:   5  03:41:02  -4.89  -4.16  -606.529415    2      1      
iter:   6  03:44:45  -5.22  -4.28  -606.529438    2      1      
iter:   7  03:48:19  -5.53  -4.51  -606.529442    2      1      
iter:   8  03:51:55  -5.82  -4.54  -606.529431    2      1      
iter:   9  03:55:30  -6.27  -4.34  -606.529492    2      1      
iter:  10  03:59:04  -6.44  -4.30  -606.529422    2      1      
iter:  11  04:02:48  -6.67  -4.85  -606.529423    2      1      
iter:  12  04:06:37  -7.00  -4.92  -606.529428    2      1      
iter:  13  04:10:25  -7.17  -4.87  -606.529432    2      1      
iter:  14  04:14:14  -7.51  -5.10  -606.529434    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483286, -36.962446, -0.097904) |e|*Ang

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

Kinetic:       +570.326104
Potential:     -662.149601
External:        +0.000000
XC:            -540.502171
Entropy (-ST):   -1.671361
Local:          +26.631915
--------------------------
Free energy:   -607.365114
Extrapolated:  -606.529434

Fermi level: -5.25254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29702    0.13543
  0   307     -5.28731    0.13024
  0   308     -5.28346    0.12815
  0   309     -5.25149    0.11053

  1   306     -5.46539    0.39717
  1   307     -5.42395    0.37661
  1   308     -5.37342    0.34227
  1   309     -5.34665    0.31970



Forces in eV/Ang:
  0 O    -0.00006    0.00859    0.07631
  1 Re    0.00017    0.12371   -2.93113
  2 Re    0.00005   -0.02631    1.93694
  3 O     3.38262    0.00169   -0.48936
  4 O    -3.38268    0.00168   -0.48939
  5 O    -0.00024   -0.11331    3.48889
  6 O     0.00008    0.10518   -3.00594
  7 Re   -0.00050   -0.04330   -0.25977
  8 Re    0.00066    0.29527   -1.10520
  9 O     3.43817   -0.06618   -0.15918
 10 O    -3.43778   -0.06601   -0.15808
 11 O     0.00039    0.22260    2.73831
 12 O    -0.00109    0.03380    0.16849
 13 Re    0.00344   -0.39791    0.12777
 14 Re   -0.00494   -0.00120    0.01953
 15 O    -0.02613    0.00270    0.02287
 16 O     0.02957    0.00255    0.02161
 17 O    -0.00052   -0.14187    1.10021
 18 O     0.00277   -0.00362   -0.04748
 19 Re   -0.00195   -0.03265   -0.09891
 20 Re    0.00517   -0.07157   -2.24998
 21 O    -0.06491    0.24467    0.36470
 22 O     0.06675    0.25027    0.36419
 23 O    -0.00123   -0.02240    0.10501
 24 O     0.00001    0.01753    0.11566
 25 Re    0.00011   -0.05498   -2.98326
 26 Re   -0.00009   -0.00332    2.04259
 27 O     3.38721   -0.04295   -0.45050
 28 O    -3.38720   -0.04291   -0.45057
 29 O    -0.00014    0.07849    3.43449
 30 O     0.00013   -0.02826   -3.04908
 31 Re   -0.00042   -0.03733   -0.22291
 32 Re    0.00064   -0.23521   -1.09948
 33 O     3.57836   -0.03631   -0.26901
 34 O    -3.57805   -0.03650   -0.26822
 35 O     0.00058   -0.03459    2.89925
 36 O    -0.00038   -0.13843    0.18261
 37 Re    0.00250    0.45137   -0.37175
 38 Re   -0.00498   -0.02903    0.00733
 39 O    -0.02152   -0.00725    0.02816
 40 O     0.02412   -0.00715    0.02637
 41 O     0.00367   -0.04185    0.07642
 42 O     0.00232   -0.00939   -0.00064
 43 Re    0.00491   -0.01029   -0.15452
 44 Re   -0.00581    0.17672   -0.06800
 45 O    -0.24481   -0.24639    0.31833
 46 O     0.24464   -0.25963    0.31519
 47 O    -0.00138    0.03044    0.03677
 48 O    -0.00002   -0.03005    0.11739
 49 Re    0.00001   -0.03867   -2.93304
 50 Re    0.00000    0.02810    1.93667
 51 O     3.38158    0.04210   -0.45167
 52 O    -3.38154    0.04208   -0.45169
 53 O    -0.00023   -0.03353    3.49588
 54 O     0.00006   -0.06753   -3.00144
 55 Re   -0.00035    0.06361   -0.16701
 56 Re    0.00122    0.05778   -0.42821
 57 O     3.42733    0.09247   -0.14934
 58 O    -3.42711    0.09252   -0.14855
 59 O     0.00020   -0.08564    2.61091
 60 O    -0.00021    0.07556   -0.04451
 61 Re    0.00049    0.04620   -0.00630
 62 Re   -0.00371    0.00026    0.00857
 63 O     0.00532   -0.01047    0.01046
 64 O    -0.00354   -0.01013    0.01002
 65 O    -0.00105    0.06937   -0.13591
 66 O     0.00208    0.01521   -0.02104
 67 Re    0.00823   -0.01144   -0.06753
 68 Re    0.00382    0.17436    0.26144
 69 O    -0.02677   -0.00689   -0.00500
 70 O     0.00886    0.01826   -0.02241
 71 O     0.00038    0.01239    0.09253
 72 N    -0.01669   -0.01807   -0.05368
 73 N     0.00951   -0.08679   -0.13370
 74 O     0.01627   -0.03224   -0.02249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.477339    1.644163   25.649512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.464419    2.008752   26.692877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481571    4.277779   24.435247    ( 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  04:54:30  -4.29   +inf  -606.572216    2      1      
iter:   2  04:58:08  -2.97  -2.70  -608.725895    3      1      
iter:   3  05:01:45  -3.26  -1.86  -606.531979    3      1      
iter:   4  05:05:34  -3.94  -3.31  -606.530221    3      1      
iter:   5  05:09:23  -4.51  -3.76  -606.529700    2      1      
iter:   6  05:13:13  -4.89  -4.26  -606.529605    2      1      
iter:   7  05:17:01  -5.18  -4.37  -606.529398    2      1      
iter:   8  05:20:50  -5.51  -4.64  -606.529363    2      1      
iter:   9  05:24:40  -5.94  -4.73  -606.529435    2      1      
iter:  10  05:28:30  -6.13  -4.13  -606.529339    2      1      
iter:  11  05:32:20  -6.37  -4.78  -606.529323    2      1      
iter:  12  05:36:09  -6.59  -4.77  -606.529306    2      1      
iter:  13  05:39:58  -6.82  -4.86  -606.529304    2      1      
iter:  14  05:43:48  -7.05  -5.10  -606.529297    2      1      
iter:  15  05:47:36  -7.29  -5.03  -606.529311    2      1      
iter:  16  05:51:26  -7.37  -4.93  -606.529297    2      1      
iter:  17  05:54:57  -7.66  -4.96  -606.529302    2      1      

Converged after 17 iterations.

Dipole moment: (-56.483165, -36.962247, -0.097851) |e|*Ang

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

Kinetic:       +570.424430
Potential:     -662.230398
External:        +0.000000
XC:            -540.519938
Entropy (-ST):   -1.671305
Local:          +26.632256
--------------------------
Free energy:   -607.364955
Extrapolated:  -606.529302

Fermi level: -5.25228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29689    0.13549
  0   307     -5.28690    0.13016
  0   308     -5.28335    0.12823
  0   309     -5.25103    0.11042

  1   306     -5.46527    0.39723
  1   307     -5.42381    0.37668
  1   308     -5.37303    0.34216
  1   309     -5.34638    0.31969



Forces in eV/Ang:
  0 O    -0.00006    0.00861    0.07630
  1 Re    0.00016    0.12380   -2.93104
  2 Re    0.00005   -0.02634    1.93749
  3 O     3.38298    0.00170   -0.48959
  4 O    -3.38304    0.00168   -0.48962
  5 O    -0.00024   -0.11337    3.48899
  6 O     0.00009    0.10531   -3.00488
  7 Re   -0.00051   -0.04335   -0.25926
  8 Re    0.00065    0.29540   -1.10523
  9 O     3.43824   -0.06617   -0.15906
 10 O    -3.43782   -0.06600   -0.15796
 11 O     0.00039    0.22252    2.73857
 12 O    -0.00110    0.03384    0.16923
 13 Re    0.00351   -0.39779    0.12843
 14 Re   -0.00491   -0.00111    0.02059
 15 O    -0.02620    0.00268    0.02298
 16 O     0.02962    0.00253    0.02171
 17 O    -0.00047   -0.14114    1.10074
 18 O     0.00274   -0.00401   -0.04693
 19 Re   -0.00188   -0.03292   -0.09979
 20 Re    0.00381   -0.07364   -2.25117
 21 O    -0.06540    0.24498    0.36524
 22 O     0.06757    0.25072    0.36439
 23 O    -0.00145   -0.02191    0.10438
 24 O     0.00001    0.01754    0.11569
 25 Re    0.00012   -0.05504   -2.98310
 26 Re   -0.00009   -0.00332    2.04315
 27 O     3.38758   -0.04296   -0.45072
 28 O    -3.38757   -0.04292   -0.45079
 29 O    -0.00015    0.07854    3.43457
 30 O     0.00013   -0.02830   -3.04796
 31 Re   -0.00044   -0.03730   -0.22254
 32 Re    0.00069   -0.23540   -1.09951
 33 O     3.57838   -0.03629   -0.26895
 34 O    -3.57807   -0.03650   -0.26815
 35 O     0.00059   -0.03454    2.89965
 36 O    -0.00040   -0.13832    0.18309
 37 Re    0.00230    0.45124   -0.37126
 38 Re   -0.00493   -0.02905    0.00794
 39 O    -0.02141   -0.00724    0.02818
 40 O     0.02399   -0.00710    0.02643
 41 O     0.00427   -0.04130    0.07580
 42 O     0.00220   -0.00947   -0.00023
 43 Re    0.00570   -0.01114   -0.15349
 44 Re   -0.00231    0.17059   -0.08628
 45 O    -0.24557   -0.24519    0.32069
 46 O     0.24456   -0.26096    0.31466
 47 O    -0.00258    0.03029    0.03657
 48 O    -0.00003   -0.03008    0.11742
 49 Re    0.00002   -0.03872   -2.93294
 50 Re    0.00000    0.02812    1.93723
 51 O     3.38193    0.04210   -0.45190
 52 O    -3.38189    0.04208   -0.45192
 53 O    -0.00023   -0.03347    3.49582
 54 O     0.00006   -0.06759   -3.00033
 55 Re   -0.00036    0.06359   -0.16663
 56 Re    0.00122    0.05783   -0.42833
 57 O     3.42738    0.09246   -0.14922
 58 O    -3.42716    0.09251   -0.14843
 59 O     0.00019   -0.08560    2.61124
 60 O    -0.00017    0.07568   -0.04440
 61 Re    0.00010    0.04579   -0.00560
 62 Re   -0.00368    0.00011    0.00930
 63 O     0.00543   -0.01046    0.01039
 64 O    -0.00365   -0.01017    0.01001
 65 O    -0.00103    0.07008   -0.13465
 66 O     0.00206    0.01574   -0.02049
 67 Re    0.00881   -0.01097   -0.06727
 68 Re    0.00301    0.17430    0.25837
 69 O    -0.02738   -0.00738   -0.00367
 70 O     0.00796    0.02067   -0.02468
 71 O     0.00013    0.01211    0.09192
 72 N    -0.02983   -0.03663   -0.07731
 73 N     0.00008   -0.08248   -0.08119
 74 O     0.02429   -0.03702    0.00162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.476459    1.642558   25.650826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.466990    2.012882   26.692301    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479585    4.279208   24.434663    ( 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  06:10:35  -3.97   +inf  -606.529547    2      1      
iter:   2  06:14:24  -4.46  -3.68  -606.549763    2      1      
iter:   3  06:18:14  -4.76  -2.85  -606.529034    2      1      
iter:   4  06:22:03  -5.24  -4.36  -606.529025    2      1      
iter:   5  06:25:52  -5.52  -4.23  -606.528928    2      1      
iter:   6  06:29:40  -5.77  -4.37  -606.528916    2      1      
iter:   7  06:33:29  -6.09  -4.54  -606.528916    2      1      
iter:   8  06:37:19  -6.35  -4.68  -606.528938    2      1      
iter:   9  06:41:07  -6.55  -4.48  -606.529039    2      1      
iter:  10  06:44:56  -6.88  -4.25  -606.528961    2      1      
iter:  11  06:48:46  -7.22  -4.98  -606.528958    2      1      
iter:  12  06:52:34  -7.65  -4.86  -606.528960    2      1      

Converged after 12 iterations.

Dipole moment: (-56.483107, -36.962254, -0.097907) |e|*Ang

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

Kinetic:       +570.458016
Potential:     -662.259931
External:        +0.000000
XC:            -540.523935
Entropy (-ST):   -1.671212
Local:          +26.632496
--------------------------
Free energy:   -607.364566
Extrapolated:  -606.528960

Fermi level: -5.25233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29701    0.13553
  0   307     -5.28692    0.13014
  0   308     -5.28347    0.12827
  0   309     -5.25105    0.11040

  1   306     -5.46539    0.39726
  1   307     -5.42387    0.37668
  1   308     -5.37305    0.34214
  1   309     -5.34645    0.31970



Forces in eV/Ang:
  0 O    -0.00006    0.00865    0.07665
  1 Re    0.00015    0.12376   -2.93138
  2 Re    0.00005   -0.02635    1.93690
  3 O     3.38320    0.00170   -0.48958
  4 O    -3.38325    0.00168   -0.48962
  5 O    -0.00024   -0.11337    3.48842
  6 O     0.00010    0.10536   -3.00487
  7 Re   -0.00052   -0.04334   -0.25933
  8 Re    0.00063    0.29536   -1.10579
  9 O     3.43836   -0.06612   -0.15907
 10 O    -3.43790   -0.06596   -0.15797
 11 O     0.00038    0.22258    2.73852
 12 O    -0.00114    0.03363    0.16924
 13 Re    0.00360   -0.39802    0.12854
 14 Re   -0.00488   -0.00102    0.02033
 15 O    -0.02623    0.00265    0.02335
 16 O     0.02964    0.00249    0.02205
 17 O    -0.00032   -0.13977    1.10053
 18 O     0.00270   -0.00412   -0.04682
 19 Re   -0.00206   -0.03303   -0.09928
 20 Re    0.00153   -0.07498   -2.24901
 21 O    -0.06524    0.24506    0.36608
 22 O     0.06796    0.25101    0.36453
 23 O    -0.00200   -0.02157    0.10533
 24 O     0.00001    0.01751    0.11602
 25 Re    0.00013   -0.05505   -2.98342
 26 Re   -0.00009   -0.00332    2.04250
 27 O     3.38781   -0.04297   -0.45072
 28 O    -3.38780   -0.04293   -0.45079
 29 O    -0.00017    0.07853    3.43403
 30 O     0.00013   -0.02830   -3.04797
 31 Re   -0.00046   -0.03727   -0.22260
 32 Re    0.00077   -0.23540   -1.10005
 33 O     3.57843   -0.03628   -0.26893
 34 O    -3.57814   -0.03654   -0.26813
 35 O     0.00060   -0.03458    2.89965
 36 O    -0.00040   -0.13814    0.18297
 37 Re    0.00203    0.45091   -0.37223
 38 Re   -0.00489   -0.02914    0.00715
 39 O    -0.02161   -0.00729    0.02857
 40 O     0.02417   -0.00706    0.02690
 41 O     0.00495   -0.04052    0.07621
 42 O     0.00188   -0.00951   -0.00063
 43 Re    0.00674   -0.01167   -0.15219
 44 Re   -0.00204    0.16463   -0.10358
 45 O    -0.24677   -0.24285    0.32397
 46 O     0.24468   -0.26267    0.31389
 47 O    -0.00398    0.02996    0.03744
 48 O    -0.00002   -0.03009    0.11770
 49 Re    0.00002   -0.03870   -2.93328
 50 Re    0.00000    0.02813    1.93663
 51 O     3.38215    0.04211   -0.45189
 52 O    -3.38211    0.04209   -0.45192
 53 O    -0.00023   -0.03341    3.49508
 54 O     0.00006   -0.06765   -3.00037
 55 Re   -0.00037    0.06353   -0.16670
 56 Re    0.00120    0.05779   -0.42896
 57 O     3.42746    0.09243   -0.14918
 58 O    -3.42726    0.09251   -0.14839
 59 O     0.00018   -0.08563    2.61124
 60 O    -0.00011    0.07596   -0.04488
 61 Re   -0.00046    0.04575   -0.00525
 62 Re   -0.00364    0.00008    0.00882
 63 O     0.00541   -0.01038    0.01071
 64 O    -0.00361   -0.01017    0.01043
 65 O    -0.00101    0.07030   -0.13439
 66 O     0.00201    0.01606   -0.02028
 67 Re    0.00968   -0.01076   -0.06674
 68 Re    0.00190    0.17408    0.25742
 69 O    -0.02718   -0.00809   -0.00366
 70 O     0.00586    0.02447   -0.02985
 71 O    -0.00036    0.01230    0.09241
 72 N    -0.03875   -0.04517   -0.05157
 73 N    -0.01234   -0.10499   -0.09676
 74 O     0.03433   -0.05382    0.02570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.475350    1.640826   25.652858    ( 0.0000,  0.0000,  0.0000)
  73 N      3.469411    2.017221   26.692098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.477728    4.281276   24.434206    ( 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  07:42:48  -3.89   +inf  -606.534801    3      1      
iter:   2  07:46:40  -3.73  -3.12  -606.845892    3      1      
iter:   3  07:50:29  -3.98  -2.27  -606.529295    3      1      
iter:   4  07:54:19  -4.59  -3.63  -606.528542    2      1      
iter:   5  07:57:58  -5.11  -4.23  -606.528472    2      1      
iter:   6  08:01:35  -5.34  -4.50  -606.528353    2      1      
iter:   7  08:05:11  -5.69  -4.58  -606.528413    2      1      
iter:   8  08:08:48  -6.21  -4.80  -606.528407    2      1      
iter:   9  08:12:26  -6.34  -4.22  -606.528433    2      1      
iter:  10  08:16:19  -6.65  -4.64  -606.528432    2      1      
iter:  11  08:20:07  -6.89  -4.85  -606.528448    2      1      
iter:  12  08:23:56  -7.12  -4.69  -606.528432    2      1      
iter:  13  08:27:45  -7.52  -5.01  -606.528433    2      1      

Converged after 13 iterations.

Dipole moment: (-56.482973, -36.962243, -0.097854) |e|*Ang

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

Kinetic:       +570.503759
Potential:     -662.299080
External:        +0.000000
XC:            -540.530071
Entropy (-ST):   -1.671174
Local:          +26.632546
--------------------------
Free energy:   -607.364020
Extrapolated:  -606.528433

Fermi level: -5.25230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29691    0.13549
  0   307     -5.28698    0.13019
  0   308     -5.28336    0.12823
  0   309     -5.25110    0.11045

  1   306     -5.46524    0.39721
  1   307     -5.42383    0.37668
  1   308     -5.37305    0.34216
  1   309     -5.34640    0.31969



Forces in eV/Ang:
  0 O    -0.00006    0.00867    0.07663
  1 Re    0.00013    0.12364   -2.93136
  2 Re    0.00005   -0.02636    1.93651
  3 O     3.38264    0.00171   -0.48972
  4 O    -3.38269    0.00169   -0.48975
  5 O    -0.00025   -0.11330    3.48878
  6 O     0.00012    0.10536   -3.00518
  7 Re   -0.00054   -0.04336   -0.25946
  8 Re    0.00061    0.29526   -1.10634
  9 O     3.43850   -0.06613   -0.15913
 10 O    -3.43801   -0.06596   -0.15803
 11 O     0.00038    0.22254    2.73785
 12 O    -0.00117    0.03362    0.16922
 13 Re    0.00367   -0.39841    0.12853
 14 Re   -0.00484   -0.00106    0.01966
 15 O    -0.02637    0.00265    0.02291
 16 O     0.02979    0.00250    0.02158
 17 O    -0.00010   -0.13859    1.10000
 18 O     0.00266   -0.00424   -0.04702
 19 Re   -0.00211   -0.03307   -0.09965
 20 Re   -0.00073   -0.07634   -2.25007
 21 O    -0.06536    0.24507    0.36665
 22 O     0.06863    0.25128    0.36463
 23 O    -0.00248   -0.02136    0.10561
 24 O     0.00000    0.01749    0.11600
 25 Re    0.00015   -0.05508   -2.98344
 26 Re   -0.00009   -0.00332    2.04211
 27 O     3.38726   -0.04298   -0.45084
 28 O    -3.38726   -0.04294   -0.45092
 29 O    -0.00018    0.07847    3.43440
 30 O     0.00012   -0.02831   -3.04815
 31 Re   -0.00048   -0.03726   -0.22274
 32 Re    0.00085   -0.23533   -1.10046
 33 O     3.57853   -0.03626   -0.26899
 34 O    -3.57823   -0.03656   -0.26818
 35 O     0.00061   -0.03459    2.89906
 36 O    -0.00039   -0.13821    0.18265
 37 Re    0.00181    0.45036   -0.37422
 38 Re   -0.00486   -0.02922    0.00621
 39 O    -0.02165   -0.00732    0.02830
 40 O     0.02420   -0.00700    0.02666
 41 O     0.00583   -0.03959    0.07647
 42 O     0.00158   -0.00934   -0.00075
 43 Re    0.00816   -0.01207   -0.15244
 44 Re   -0.00457    0.16216   -0.11123
 45 O    -0.24757   -0.24021    0.32712
 46 O     0.24459   -0.26327    0.31429
 47 O    -0.00453    0.03000    0.03747
 48 O    -0.00002   -0.03009    0.11762
 49 Re    0.00002   -0.03859   -2.93328
 50 Re    0.00000    0.02815    1.93624
 51 O     3.38160    0.04212   -0.45202
 52 O    -3.38156    0.04209   -0.45205
 53 O    -0.00023   -0.03337    3.49555
 54 O     0.00007   -0.06765   -3.00064
 55 Re   -0.00038    0.06352   -0.16680
 56 Re    0.00119    0.05778   -0.42940
 57 O     3.42755    0.09243   -0.14921
 58 O    -3.42735    0.09255   -0.14844
 59 O     0.00018   -0.08559    2.61059
 60 O    -0.00005    0.07614   -0.04543
 61 Re   -0.00097    0.04575   -0.00492
 62 Re   -0.00359    0.00018    0.00804
 63 O     0.00537   -0.01032    0.01033
 64 O    -0.00355   -0.01020    0.01015
 65 O    -0.00095    0.07042   -0.13522
 66 O     0.00195    0.01600   -0.02016
 67 Re    0.01102   -0.01069   -0.06676
 68 Re    0.00074    0.17363    0.25567
 69 O    -0.02658   -0.00823   -0.00419
 70 O     0.00359    0.02799   -0.03407
 71 O    -0.00063    0.01216    0.09227
 72 N    -0.04293   -0.06046   -0.05020
 73 N    -0.02479   -0.11484   -0.10333
 74 O     0.04169   -0.07420    0.03759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.474949    1.641742   25.654219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.468461    2.016402   26.693700    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479072    4.281232   24.434411    ( 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  09:10:46  -4.68   +inf  -606.528222    2      1      
iter:   2  09:14:19  -5.44  -4.16  -606.528580    2      1      
iter:   3  09:17:52  -5.79  -3.82  -606.528589    2      1      
iter:   4  09:21:39  -6.24  -3.82  -606.528229    2      1      
iter:   5  09:25:29  -6.46  -4.54  -606.528279    2      1      
iter:   6  09:29:18  -6.49  -4.75  -606.528287    2      1      
iter:   7  09:33:07  -7.09  -4.76  -606.528278    2      1      
iter:   8  09:36:54  -7.20  -4.88  -606.528245    2      1      
iter:   9  09:40:44  -7.31  -5.20  -606.528244    2      1      
iter:  10  09:44:33  -7.65  -4.91  -606.528268    2      1      

Converged after 10 iterations.

Dipole moment: (-56.483025, -36.961958, -0.098070) |e|*Ang

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

Kinetic:       +570.559770
Potential:     -662.346156
External:        +0.000000
XC:            -540.539141
Entropy (-ST):   -1.671201
Local:          +26.632860
--------------------------
Free energy:   -607.363868
Extrapolated:  -606.528268

Fermi level: -5.25287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29747    0.13549
  0   307     -5.28768    0.13026
  0   308     -5.28392    0.12823
  0   309     -5.25180    0.11052

  1   306     -5.46560    0.39713
  1   307     -5.42428    0.37661
  1   308     -5.37371    0.34223
  1   309     -5.34699    0.31971



Forces in eV/Ang:
  0 O    -0.00007    0.00867    0.07693
  1 Re    0.00014    0.12358   -2.93226
  2 Re    0.00005   -0.02635    1.93518
  3 O     3.38259    0.00171   -0.49010
  4 O    -3.38264    0.00168   -0.49013
  5 O    -0.00025   -0.11324    3.48738
  6 O     0.00010    0.10525   -3.00772
  7 Re   -0.00054   -0.04332   -0.25980
  8 Re    0.00063    0.29516   -1.10650
  9 O     3.43856   -0.06609   -0.15919
 10 O    -3.43810   -0.06592   -0.15809
 11 O     0.00039    0.22260    2.73881
 12 O    -0.00114    0.03388    0.17013
 13 Re    0.00365   -0.39891    0.12914
 14 Re   -0.00491   -0.00116    0.02019
 15 O    -0.02627    0.00273    0.02349
 16 O     0.02974    0.00258    0.02218
 17 O     0.00020   -0.13932    1.10062
 18 O     0.00266   -0.00380   -0.04695
 19 Re   -0.00204   -0.03341   -0.09944
 20 Re   -0.00020   -0.07782   -2.25539
 21 O    -0.06574    0.24506    0.36632
 22 O     0.06875    0.25118    0.36503
 23 O    -0.00211   -0.02155    0.10399
 24 O     0.00000    0.01751    0.11631
 25 Re    0.00015   -0.05510   -2.98436
 26 Re   -0.00009   -0.00330    2.04083
 27 O     3.38719   -0.04297   -0.45121
 28 O    -3.38719   -0.04293   -0.45129
 29 O    -0.00017    0.07844    3.43296
 30 O     0.00012   -0.02827   -3.05079
 31 Re   -0.00047   -0.03734   -0.22304
 32 Re    0.00081   -0.23523   -1.10050
 33 O     3.57854   -0.03628   -0.26902
 34 O    -3.57822   -0.03656   -0.26822
 35 O     0.00060   -0.03458    2.89969
 36 O    -0.00034   -0.13845    0.18370
 37 Re    0.00211    0.45078   -0.37419
 38 Re   -0.00492   -0.02924    0.00747
 39 O    -0.02151   -0.00730    0.02884
 40 O     0.02407   -0.00704    0.02716
 41 O     0.00533   -0.03973    0.07736
 42 O     0.00183   -0.00934   -0.00012
 43 Re    0.00781   -0.01194   -0.15350
 44 Re   -0.00918    0.16931   -0.10397
 45 O    -0.24631   -0.24225    0.32397
 46 O     0.24435   -0.26171    0.31545
 47 O    -0.00233    0.03047    0.03668
 48 O    -0.00001   -0.03011    0.11792
 49 Re    0.00001   -0.03849   -2.93419
 50 Re    0.00000    0.02811    1.93491
 51 O     3.38154    0.04211   -0.45239
 52 O    -3.38150    0.04208   -0.45242
 53 O    -0.00023   -0.03341    3.49431
 54 O     0.00006   -0.06755   -3.00316
 55 Re   -0.00037    0.06357   -0.16711
 56 Re    0.00120    0.05776   -0.42918
 57 O     3.42763    0.09240   -0.14931
 58 O    -3.42743    0.09250   -0.14854
 59 O     0.00019   -0.08566    2.61134
 60 O    -0.00008    0.07604   -0.04444
 61 Re   -0.00053    0.04593   -0.00442
 62 Re   -0.00367    0.00029    0.00889
 63 O     0.00545   -0.01040    0.01084
 64 O    -0.00363   -0.01021    0.01058
 65 O    -0.00091    0.07033   -0.13546
 66 O     0.00193    0.01567   -0.02014
 67 Re    0.01092   -0.01045   -0.06606
 68 Re    0.00158    0.17355    0.25791
 69 O    -0.02605   -0.00659   -0.00559
 70 O     0.00470    0.02564   -0.03020
 71 O    -0.00005    0.01167    0.09114
 72 N    -0.03090   -0.07756   -0.09623
 73 N    -0.00989   -0.08439   -0.07437
 74 O     0.03426   -0.06839    0.02342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.471486    1.644704   25.665275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.465113    2.017216   26.702125    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483908    4.287572   24.434570    ( 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  10:19:33  -3.20   +inf  -606.596448    3      1      
iter:   2  10:23:10  -2.71  -2.59  -610.242280    3      1      
iter:   3  10:26:56  -3.06  -1.76  -606.529789    2      1      
iter:   4  10:30:44  -3.79  -3.25  -606.527170    3      1      
iter:   5  10:34:33  -4.23  -3.43  -606.525928    2      1      
iter:   6  10:38:21  -4.57  -3.82  -606.525503    2      1      
iter:   7  10:42:08  -4.81  -3.84  -606.524903    2      1      
iter:   8  10:45:56  -4.82  -4.09  -606.525195    2      1      
iter:   9  10:49:44  -5.48  -3.59  -606.525107    2      1      
iter:  10  10:53:33  -5.70  -3.78  -606.524769    2      1      
iter:  11  10:57:21  -5.67  -3.98  -606.524821    2      1      
iter:  12  11:01:08  -6.01  -4.00  -606.524707    2      1      
iter:  13  11:04:54  -6.23  -4.16  -606.524651    2      1      
iter:  14  11:08:43  -6.11  -4.37  -606.524627    2      1      
iter:  15  11:12:32  -6.66  -4.05  -606.524679    2      1      
iter:  16  11:16:14  -6.72  -4.30  -606.524612    2      1      
iter:  17  11:19:46  -6.61  -4.61  -606.524659    2      1      
iter:  18  11:23:17  -6.91  -4.31  -606.524640    2      1      
iter:  19  11:26:45  -7.01  -4.44  -606.524638    2      1      
iter:  20  11:30:14  -7.09  -4.69  -606.524637    2      1      
iter:  21  11:33:50  -7.46  -4.47  -606.524683    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484031, -36.962299, -0.099272) |e|*Ang

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

Kinetic:       +570.936182
Potential:     -662.637347
External:        +0.000000
XC:            -540.621354
Entropy (-ST):   -1.671285
Local:          +26.633479
--------------------------
Free energy:   -607.360325
Extrapolated:  -606.524683

Fermi level: -5.25422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29881    0.13548
  0   307     -5.28912    0.13031
  0   308     -5.28526    0.12822
  0   309     -5.25324    0.11057

  1   306     -5.46682    0.39707
  1   307     -5.42558    0.37658
  1   308     -5.37510    0.34226
  1   309     -5.34836    0.31972



Forces in eV/Ang:
  0 O    -0.00011    0.00867    0.07712
  1 Re    0.00016    0.12325   -2.93370
  2 Re    0.00005   -0.02637    1.93330
  3 O     3.38238    0.00172   -0.49155
  4 O    -3.38243    0.00169   -0.49158
  5 O    -0.00026   -0.11297    3.48622
  6 O     0.00007    0.10525   -3.00884
  7 Re   -0.00054   -0.04338   -0.26082
  8 Re    0.00061    0.29489   -1.10804
  9 O     3.43861   -0.06609   -0.15985
 10 O    -3.43814   -0.06592   -0.15877
 11 O     0.00040    0.22246    2.73836
 12 O    -0.00115    0.03415    0.17164
 13 Re    0.00342   -0.40033    0.12990
 14 Re   -0.00497   -0.00121    0.02046
 15 O    -0.02629    0.00278    0.02294
 16 O     0.02984    0.00257    0.02162
 17 O     0.00046   -0.13839    1.09819
 18 O     0.00288   -0.00379   -0.04809
 19 Re   -0.00200   -0.03390   -0.09838
 20 Re    0.00114   -0.07818   -2.26548
 21 O    -0.06676    0.24575    0.36907
 22 O     0.06925    0.25192    0.36869
 23 O    -0.00169   -0.02200    0.10363
 24 O     0.00000    0.01748    0.11656
 25 Re    0.00016   -0.05523   -2.98581
 26 Re   -0.00009   -0.00324    2.03904
 27 O     3.38700   -0.04298   -0.45264
 28 O    -3.38698   -0.04294   -0.45271
 29 O    -0.00013    0.07831    3.43184
 30 O     0.00014   -0.02831   -3.05177
 31 Re   -0.00041   -0.03732   -0.22415
 32 Re    0.00066   -0.23501   -1.10157
 33 O     3.57841   -0.03633   -0.26971
 34 O    -3.57810   -0.03656   -0.26890
 35 O     0.00057   -0.03448    2.89920
 36 O    -0.00033   -0.13904    0.18466
 37 Re    0.00289    0.45043   -0.37880
 38 Re   -0.00498   -0.02933    0.00782
 39 O    -0.02137   -0.00719    0.02862
 40 O     0.02400   -0.00706    0.02678
 41 O     0.00260   -0.03786    0.08038
 42 O     0.00243   -0.00910   -0.00044
 43 Re    0.00403   -0.01240   -0.15315
 44 Re   -0.00367    0.17334   -0.06070
 45 O    -0.24606   -0.24306    0.32770
 46 O     0.24738   -0.25490    0.32506
 47 O    -0.00134    0.03071    0.03656
 48 O     0.00002   -0.03009    0.11800
 49 Re   -0.00004   -0.03804   -2.93564
 50 Re   -0.00000    0.02809    1.93300
 51 O     3.38132    0.04209   -0.45383
 52 O    -3.38128    0.04207   -0.45386
 53 O    -0.00020   -0.03352    3.49360
 54 O     0.00005   -0.06744   -3.00414
 55 Re   -0.00031    0.06356   -0.16808
 56 Re    0.00120    0.05777   -0.42971
 57 O     3.42760    0.09241   -0.15002
 58 O    -3.42742    0.09245   -0.14925
 59 O     0.00020   -0.08554    2.61086
 60 O    -0.00025    0.07640   -0.04515
 61 Re    0.00063    0.04621   -0.00217
 62 Re   -0.00371    0.00035    0.00885
 63 O     0.00549   -0.01049    0.01011
 64 O    -0.00374   -0.01010    0.00963
 65 O    -0.00118    0.07156   -0.13810
 66 O     0.00216    0.01568   -0.02075
 67 Re    0.00744   -0.01054   -0.06364
 68 Re    0.00466    0.16953    0.25816
 69 O    -0.02049    0.00285   -0.01455
 70 O     0.00345    0.02600   -0.03072
 71 O     0.00044    0.01168    0.09009
 72 N     0.02766   -0.22767   -0.55891
 73 N     0.03027    0.08939    0.32305
 74 O     0.00039   -0.12436   -0.04045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.472477    1.644462   25.662079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.466403    2.017345   26.703485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484413    4.279993   24.434914    ( 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  11:55:04  -3.57   +inf  -606.577683    3      1      
iter:   2  11:58:53  -3.00  -2.65  -607.785187    3      1      
iter:   3  12:02:41  -3.18  -1.98  -606.666791    2      1      
iter:   4  12:06:29  -3.76  -2.47  -606.528519    3      1      
iter:   5  12:10:18  -4.34  -3.58  -606.527391    2      1      
iter:   6  12:14:06  -4.72  -3.79  -606.527087    2      1      
iter:   7  12:17:54  -4.97  -3.89  -606.526787    3      1      
iter:   8  12:21:43  -4.99  -3.84  -606.526571    2      1      
iter:   9  12:25:31  -5.21  -3.75  -606.528049    2      1      
iter:  10  12:29:11  -5.49  -3.41  -606.526436    2      1      
iter:  11  12:32:43  -5.85  -3.96  -606.526243    2      1      
iter:  12  12:36:16  -6.09  -4.21  -606.526253    2      1      
iter:  13  12:39:56  -6.54  -4.42  -606.526252    2      1      
iter:  14  12:43:44  -6.51  -4.39  -606.526223    2      1      
iter:  15  12:47:33  -6.34  -4.42  -606.526293    2      1      
iter:  16  12:51:21  -6.59  -4.21  -606.526250    2      1      
iter:  17  12:55:10  -6.76  -4.11  -606.526222    2      1      
iter:  18  12:58:58  -7.05  -4.73  -606.526227    2      1      
iter:  19  13:02:46  -7.22  -4.88  -606.526214    2      1      
iter:  20  13:06:30  -7.66  -4.92  -606.526210    2      1      

Converged after 20 iterations.

Dipole moment: (-56.483977, -36.960890, -0.099754) |e|*Ang

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

Kinetic:       +570.362115
Potential:     -662.191849
External:        +0.000000
XC:            -540.492391
Entropy (-ST):   -1.671352
Local:          +26.631592
--------------------------
Free energy:   -607.361886
Extrapolated:  -606.526210

Fermi level: -5.25400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29854    0.13546
  0   307     -5.28868    0.13019
  0   308     -5.28498    0.12818
  0   309     -5.25281    0.11045

  1   306     -5.46698    0.39723
  1   307     -5.42547    0.37665
  1   308     -5.37477    0.34217
  1   309     -5.34807    0.31966



Forces in eV/Ang:
  0 O    -0.00011    0.00865    0.07686
  1 Re    0.00016    0.12364   -2.93054
  2 Re    0.00005   -0.02634    1.93873
  3 O     3.38303    0.00170   -0.48916
  4 O    -3.38308    0.00168   -0.48919
  5 O    -0.00027   -0.11313    3.48890
  6 O     0.00008    0.10532   -3.00476
  7 Re   -0.00054   -0.04332   -0.25920
  8 Re    0.00062    0.29488   -1.10557
  9 O     3.43847   -0.06613   -0.15897
 10 O    -3.43800   -0.06596   -0.15789
 11 O     0.00040    0.22255    2.73841
 12 O    -0.00116    0.03412    0.17029
 13 Re    0.00343   -0.39950    0.12994
 14 Re   -0.00499   -0.00113    0.01963
 15 O    -0.02648    0.00269    0.02329
 16 O     0.03002    0.00248    0.02200
 17 O     0.00045   -0.13985    1.09971
 18 O     0.00285   -0.00366   -0.04714
 19 Re   -0.00209   -0.03360   -0.10172
 20 Re    0.00154   -0.07756   -2.26635
 21 O    -0.06564    0.24591    0.36280
 22 O     0.06808    0.25192    0.36242
 23 O    -0.00172   -0.02172    0.10220
 24 O     0.00001    0.01753    0.11642
 25 Re    0.00015   -0.05537   -2.98262
 26 Re   -0.00009   -0.00331    2.04434
 27 O     3.38762   -0.04296   -0.45030
 28 O    -3.38760   -0.04292   -0.45037
 29 O    -0.00013    0.07853    3.43419
 30 O     0.00014   -0.02827   -3.04786
 31 Re   -0.00041   -0.03728   -0.22241
 32 Re    0.00065   -0.23526   -1.09932
 33 O     3.57829   -0.03630   -0.26883
 34 O    -3.57799   -0.03653   -0.26802
 35 O     0.00057   -0.03455    2.89942
 36 O    -0.00036   -0.13909    0.18368
 37 Re    0.00295    0.45277   -0.37586
 38 Re   -0.00500   -0.02926    0.00673
 39 O    -0.02148   -0.00731    0.02839
 40 O     0.02412   -0.00720    0.02655
 41 O     0.00313   -0.04056    0.07751
 42 O     0.00252   -0.00953   -0.00044
 43 Re    0.00341   -0.01132   -0.15497
 44 Re    0.00051    0.17212   -0.08976
 45 O    -0.24566   -0.24741    0.31780
 46 O     0.24692   -0.25897    0.31543
 47 O    -0.00201    0.03075    0.03429
 48 O     0.00002   -0.03009    0.11791
 49 Re   -0.00004   -0.03827   -2.93246
 50 Re   -0.00000    0.02813    1.93846
 51 O     3.38197    0.04211   -0.45146
 52 O    -3.38193    0.04208   -0.45149
 53 O    -0.00020   -0.03365    3.49575
 54 O     0.00005   -0.06763   -3.00027
 55 Re   -0.00031    0.06350   -0.16654
 56 Re    0.00121    0.05808   -0.42799
 57 O     3.42736    0.09244   -0.14908
 58 O    -3.42718    0.09247   -0.14831
 59 O     0.00020   -0.08562    2.61106
 60 O    -0.00028    0.07617   -0.04538
 61 Re    0.00075    0.04590   -0.00544
 62 Re   -0.00373    0.00024    0.00832
 63 O     0.00550   -0.01039    0.01061
 64 O    -0.00377   -0.00998    0.01011
 65 O    -0.00123    0.07055   -0.13535
 66 O     0.00218    0.01567   -0.02045
 67 Re    0.00677   -0.01082   -0.06811
 68 Re    0.00497    0.17472    0.25492
 69 O    -0.02496   -0.00356   -0.01162
 70 O     0.00798    0.01929   -0.02714
 71 O     0.00033    0.01158    0.08952
 72 N     0.00099   -0.03229    0.05608
 73 N     0.00995   -0.14447   -0.30662
 74 O     0.01056   -0.06528    0.00329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.472628    1.643916   25.661939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.466976    2.017349   26.703058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484544    4.277300   24.435037    ( 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  13:16:44  -4.68   +inf  -606.532057    3      1      
iter:   2  13:20:32  -4.00  -3.21  -606.691562    3      1      
iter:   3  13:24:21  -4.18  -2.41  -606.532343    2      1      
iter:   4  13:28:09  -4.63  -3.11  -606.526602    3      1      
iter:   5  13:31:57  -5.29  -4.51  -606.526569    2      1      
iter:   6  13:35:28  -5.76  -4.69  -606.526511    2      1      
iter:   7  13:39:01  -6.10  -4.79  -606.526491    2      1      
iter:   8  13:42:46  -6.51  -5.02  -606.526502    2      1      
iter:   9  13:46:35  -6.70  -4.69  -606.526480    2      1      
iter:  10  13:50:23  -7.09  -4.64  -606.526493    2      1      
iter:  11  13:54:09  -7.40  -5.18  -606.526491    2      1      
iter:  12  13:57:57  -7.58  -5.14  -606.526497    2      1      

Converged after 12 iterations.

Dipole moment: (-56.483982, -36.960206, -0.099917) |e|*Ang

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

Kinetic:       +570.359691
Potential:     -662.184583
External:        +0.000000
XC:            -540.498031
Entropy (-ST):   -1.671326
Local:          +26.632089
--------------------------
Free energy:   -607.362160
Extrapolated:  -606.526497

Fermi level: -5.25426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29888    0.13550
  0   307     -5.28892    0.13018
  0   308     -5.28535    0.12824
  0   309     -5.25302    0.11042

  1   306     -5.46720    0.39721
  1   307     -5.42578    0.37667
  1   308     -5.37499    0.34214
  1   309     -5.34835    0.31968



Forces in eV/Ang:
  0 O    -0.00011    0.00870    0.07648
  1 Re    0.00016    0.12389   -2.93108
  2 Re    0.00005   -0.02635    1.93703
  3 O     3.38283    0.00171   -0.48954
  4 O    -3.38287    0.00168   -0.48957
  5 O    -0.00027   -0.11319    3.48845
  6 O     0.00008    0.10531   -3.00618
  7 Re   -0.00054   -0.04330   -0.25955
  8 Re    0.00062    0.29492   -1.10592
  9 O     3.43863   -0.06610   -0.15907
 10 O    -3.43816   -0.06594   -0.15799
 11 O     0.00040    0.22266    2.73910
 12 O    -0.00116    0.03355    0.17074
 13 Re    0.00343   -0.39944    0.13061
 14 Re   -0.00500   -0.00112    0.02088
 15 O    -0.02641    0.00275    0.02391
 16 O     0.02995    0.00253    0.02263
 17 O     0.00050   -0.13960    1.09988
 18 O     0.00285   -0.00387   -0.04661
 19 Re   -0.00197   -0.03347   -0.09915
 20 Re    0.00140   -0.08034   -2.26733
 21 O    -0.06589    0.24575    0.36589
 22 O     0.06831    0.25181    0.36572
 23 O    -0.00147   -0.02173    0.10276
 24 O     0.00001    0.01755    0.11608
 25 Re    0.00015   -0.05549   -2.98306
 26 Re   -0.00009   -0.00333    2.04270
 27 O     3.38743   -0.04297   -0.45066
 28 O    -3.38741   -0.04293   -0.45073
 29 O    -0.00013    0.07860    3.43368
 30 O     0.00014   -0.02827   -3.04934
 31 Re   -0.00041   -0.03731   -0.22274
 32 Re    0.00065   -0.23541   -1.09969
 33 O     3.57841   -0.03631   -0.26892
 34 O    -3.57810   -0.03653   -0.26812
 35 O     0.00057   -0.03457    2.90010
 36 O    -0.00035   -0.13874    0.18446
 37 Re    0.00298    0.45361   -0.37372
 38 Re   -0.00501   -0.02929    0.00819
 39 O    -0.02148   -0.00727    0.02900
 40 O     0.02411   -0.00717    0.02716
 41 O     0.00314   -0.04221    0.07617
 42 O     0.00256   -0.00964   -0.00013
 43 Re    0.00349   -0.01158   -0.15244
 44 Re    0.00057    0.17331   -0.09274
 45 O    -0.24476   -0.24893    0.31703
 46 O     0.24604   -0.26028    0.31515
 47 O    -0.00181    0.03044    0.03623
 48 O     0.00002   -0.03015    0.11759
 49 Re   -0.00004   -0.03837   -2.93296
 50 Re   -0.00000    0.02814    1.93679
 51 O     3.38178    0.04211   -0.45184
 52 O    -3.38175    0.04209   -0.45186
 53 O    -0.00020   -0.03366    3.49506
 54 O     0.00005   -0.06761   -3.00170
 55 Re   -0.00031    0.06352   -0.16690
 56 Re    0.00121    0.05814   -0.42840
 57 O     3.42748    0.09242   -0.14919
 58 O    -3.42731    0.09245   -0.14842
 59 O     0.00020   -0.08570    2.61172
 60 O    -0.00029    0.07621   -0.04470
 61 Re    0.00079    0.04577   -0.00557
 62 Re   -0.00374    0.00018    0.00963
 63 O     0.00542   -0.01049    0.01117
 64 O    -0.00369   -0.01007    0.01067
 65 O    -0.00122    0.07057   -0.13489
 66 O     0.00218    0.01598   -0.02027
 67 Re    0.00677   -0.01071   -0.06604
 68 Re    0.00503    0.17499    0.26082
 69 O    -0.02716   -0.00486   -0.00567
 70 O     0.01029    0.01767   -0.02071
 71 O     0.00044    0.01189    0.09121
 72 N    -0.00171   -0.03983    0.04015
 73 N     0.00610   -0.13478   -0.27482
 74 O     0.01053   -0.04102    0.00888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.473639    1.640205   25.662392    ( 0.0000,  0.0000,  0.0000)
  73 N      3.469104    2.017731   26.699973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484413    4.269673   24.435451    ( 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  14:22:23  -3.68   +inf  -606.536383    3      1      
iter:   2  14:26:12  -3.65  -3.08  -606.921721    3      1      
iter:   3  14:29:44  -3.93  -2.22  -606.529492    3      1      
iter:   4  14:33:15  -4.49  -3.30  -606.528051    2      1      
iter:   5  14:36:48  -5.12  -3.90  -606.527710    2      1      
iter:   6  14:40:27  -5.27  -4.02  -606.527384    2      1      
iter:   7  14:44:15  -5.52  -4.07  -606.527285    2      1      
iter:   8  14:48:08  -5.73  -4.11  -606.527333    2      1      
iter:   9  14:51:59  -5.72  -3.93  -606.527656    2      1      
iter:  10  14:55:48  -5.81  -3.56  -606.527137    2      1      
iter:  11  14:59:34  -6.51  -4.37  -606.527114    2      1      
iter:  12  15:03:22  -6.68  -4.33  -606.527107    2      1      
iter:  13  15:07:10  -6.74  -4.57  -606.527081    2      1      
iter:  14  15:10:57  -6.78  -4.61  -606.527093    2      1      
iter:  15  15:14:46  -7.02  -4.79  -606.527084    2      1      
iter:  16  15:18:23  -7.43  -4.40  -606.527111    2      1      

Converged after 16 iterations.

Dipole moment: (-56.483765, -36.959650, -0.099636) |e|*Ang

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

Kinetic:       +570.787542
Potential:     -662.537194
External:        +0.000000
XC:            -540.575088
Entropy (-ST):   -1.671338
Local:          +26.633297
--------------------------
Free energy:   -607.362780
Extrapolated:  -606.527111

Fermi level: -5.25398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29866    0.13553
  0   307     -5.28857    0.13014
  0   308     -5.28519    0.12831
  0   309     -5.25260    0.11034

  1   306     -5.46691    0.39721
  1   307     -5.42559    0.37672
  1   308     -5.37462    0.34207
  1   309     -5.34807    0.31968



Forces in eV/Ang:
  0 O    -0.00010    0.00867    0.07640
  1 Re    0.00016    0.12434   -2.93199
  2 Re    0.00005   -0.02636    1.93530
  3 O     3.38278    0.00169   -0.49048
  4 O    -3.38283    0.00167   -0.49051
  5 O    -0.00027   -0.11313    3.48828
  6 O     0.00008    0.10534   -3.00660
  7 Re   -0.00054   -0.04326   -0.25976
  8 Re    0.00062    0.29485   -1.10656
  9 O     3.43883   -0.06606   -0.15933
 10 O    -3.43836   -0.06590   -0.15825
 11 O     0.00040    0.22257    2.73874
 12 O    -0.00115    0.03290    0.17012
 13 Re    0.00344   -0.39950    0.13112
 14 Re   -0.00499   -0.00107    0.02124
 15 O    -0.02644    0.00279    0.02367
 16 O     0.02997    0.00259    0.02239
 17 O     0.00045   -0.13960    1.09994
 18 O     0.00283   -0.00414   -0.04591
 19 Re   -0.00197   -0.03348   -0.10029
 20 Re    0.00145   -0.08592   -2.27741
 21 O    -0.06625    0.24570    0.36658
 22 O     0.06867    0.25174    0.36637
 23 O    -0.00149   -0.02158    0.10057
 24 O     0.00001    0.01762    0.11615
 25 Re    0.00015   -0.05578   -2.98394
 26 Re   -0.00009   -0.00336    2.04105
 27 O     3.38739   -0.04295   -0.45159
 28 O    -3.38737   -0.04291   -0.45166
 29 O    -0.00013    0.07872    3.43306
 30 O     0.00014   -0.02828   -3.04972
 31 Re   -0.00041   -0.03728   -0.22303
 32 Re    0.00065   -0.23573   -1.10032
 33 O     3.57847   -0.03630   -0.26918
 34 O    -3.57817   -0.03652   -0.26837
 35 O     0.00057   -0.03462    2.89973
 36 O    -0.00036   -0.13837    0.18434
 37 Re    0.00294    0.45592   -0.37109
 38 Re   -0.00500   -0.02917    0.00853
 39 O    -0.02135   -0.00725    0.02864
 40 O     0.02398   -0.00714    0.02681
 41 O     0.00317   -0.04512    0.07308
 42 O     0.00253   -0.00979    0.00020
 43 Re    0.00356   -0.01178   -0.15159
 44 Re    0.00075    0.17359   -0.10886
 45 O    -0.24326   -0.25304    0.31234
 46 O     0.24443   -0.26473    0.31010
 47 O    -0.00196    0.03049    0.03562
 48 O     0.00002   -0.03016    0.11778
 49 Re   -0.00004   -0.03853   -2.93388
 50 Re   -0.00000    0.02817    1.93511
 51 O     3.38176    0.04211   -0.45278
 52 O    -3.38173    0.04209   -0.45281
 53 O    -0.00020   -0.03387    3.49446
 54 O     0.00005   -0.06767   -3.00219
 55 Re   -0.00031    0.06350   -0.16720
 56 Re    0.00121    0.05843   -0.42880
 57 O     3.42756    0.09238   -0.14945
 58 O    -3.42738    0.09241   -0.14868
 59 O     0.00020   -0.08553    2.61127
 60 O    -0.00029    0.07622   -0.04479
 61 Re    0.00075    0.04588   -0.00801
 62 Re   -0.00374   -0.00003    0.01029
 63 O     0.00546   -0.01058    0.01109
 64 O    -0.00372   -0.01018    0.01060
 65 O    -0.00122    0.06984   -0.13394
 66 O     0.00217    0.01610   -0.02004
 67 Re    0.00677   -0.01030   -0.06708
 68 Re    0.00496    0.17902    0.26161
 69 O    -0.03154   -0.01036    0.00292
 70 O     0.01462    0.01245   -0.01250
 71 O     0.00039    0.01174    0.09034
 72 N    -0.02966   -0.11120   -0.22631
 73 N    -0.02676   -0.04068    0.01249
 74 O     0.01059    0.02975    0.01160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.472013    1.641834   25.667633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.467502    2.018632   26.704613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486487    4.273306   24.435282    ( 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  15:52:09  -3.78   +inf  -606.542365    3      1      
iter:   2  15:55:58  -3.48  -2.95  -607.057931    3      1      
iter:   3  15:59:46  -3.71  -2.16  -606.546558    3      1      
iter:   4  16:03:35  -4.15  -2.88  -606.525940    3      1      
iter:   5  16:07:22  -4.79  -4.18  -606.525767    2      1      
iter:   6  16:11:09  -5.13  -4.33  -606.525602    2      1      
iter:   7  16:14:59  -5.50  -4.36  -606.525656    2      1      
iter:   8  16:18:48  -6.00  -4.51  -606.525679    2      1      
iter:   9  16:22:35  -6.10  -4.14  -606.525784    2      1      
iter:  10  16:26:14  -6.37  -4.07  -606.525647    2      1      
iter:  11  16:29:46  -6.61  -4.39  -606.525656    2      1      
iter:  12  16:33:17  -6.76  -4.70  -606.525646    2      1      
iter:  13  16:36:51  -7.10  -4.92  -606.525637    2      1      
iter:  14  16:40:23  -7.37  -4.91  -606.525631    2      1      
iter:  15  16:43:57  -7.44  -4.79  -606.525679    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484284, -36.959828, -0.099556) |e|*Ang

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

Kinetic:       +570.879746
Potential:     -662.610448
External:        +0.000000
XC:            -540.593218
Entropy (-ST):   -1.671313
Local:          +26.633898
--------------------------
Free energy:   -607.361336
Extrapolated:  -606.525679

Fermi level: -5.25471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29910    0.13537
  0   307     -5.28985    0.13044
  0   308     -5.28555    0.12811
  0   309     -5.25400    0.11071

  1   306     -5.46706    0.39696
  1   307     -5.42588    0.37647
  1   308     -5.37580    0.34242
  1   309     -5.34885    0.31972



Forces in eV/Ang:
  0 O    -0.00012    0.00864    0.07761
  1 Re    0.00017    0.12377   -2.93358
  2 Re    0.00005   -0.02631    1.93294
  3 O     3.38194    0.00171   -0.49085
  4 O    -3.38198    0.00168   -0.49088
  5 O    -0.00027   -0.11285    3.48665
  6 O     0.00006    0.10510   -3.00994
  7 Re   -0.00054   -0.04330   -0.26070
  8 Re    0.00061    0.29424   -1.10822
  9 O     3.43879   -0.06612   -0.15953
 10 O    -3.43832   -0.06595   -0.15846
 11 O     0.00040    0.22270    2.73750
 12 O    -0.00116    0.03300    0.16944
 13 Re    0.00336   -0.40054    0.13044
 14 Re   -0.00503   -0.00174    0.01870
 15 O    -0.02658    0.00290    0.02343
 16 O     0.03016    0.00267    0.02214
 17 O     0.00056   -0.13965    1.09753
 18 O     0.00293   -0.00326   -0.04783
 19 Re   -0.00206   -0.03346   -0.09896
 20 Re    0.00236   -0.08229   -2.27584
 21 O    -0.06578    0.24581    0.36617
 22 O     0.06794    0.25178    0.36625
 23 O    -0.00163   -0.02220    0.10295
 24 O     0.00001    0.01758    0.11732
 25 Re    0.00016   -0.05579   -2.98570
 26 Re   -0.00009   -0.00333    2.03866
 27 O     3.38656   -0.04295   -0.45198
 28 O    -3.38653   -0.04291   -0.45204
 29 O    -0.00012    0.07848    3.43143
 30 O     0.00014   -0.02824   -3.05302
 31 Re   -0.00039   -0.03736   -0.22403
 32 Re    0.00060   -0.23507   -1.10162
 33 O     3.57839   -0.03632   -0.26936
 34 O    -3.57808   -0.03652   -0.26855
 35 O     0.00055   -0.03463    2.89818
 36 O    -0.00034   -0.13906    0.18319
 37 Re    0.00331    0.45569   -0.37612
 38 Re   -0.00504   -0.02931    0.00634
 39 O    -0.02132   -0.00726    0.02907
 40 O     0.02398   -0.00722    0.02716
 41 O     0.00227   -0.04318    0.07491
 42 O     0.00284   -0.00960   -0.00026
 43 Re    0.00205   -0.01019   -0.15463
 44 Re    0.00080    0.16175   -0.09847
 45 O    -0.24368   -0.25282    0.31522
 46 O     0.24630   -0.26059    0.31633
 47 O    -0.00090    0.03081    0.03580
 48 O     0.00003   -0.03012    0.11873
 49 Re   -0.00007   -0.03796   -2.93549
 50 Re   -0.00000    0.02813    1.93272
 51 O     3.38091    0.04210   -0.45315
 52 O    -3.38087    0.04208   -0.45317
 53 O    -0.00019   -0.03391    3.49353
 54 O     0.00005   -0.06753   -3.00547
 55 Re   -0.00029    0.06361   -0.16814
 56 Re    0.00122    0.05834   -0.42978
 57 O     3.42754    0.09242   -0.14967
 58 O    -3.42737    0.09242   -0.14891
 59 O     0.00021   -0.08566    2.60991
 60 O    -0.00036    0.07641   -0.04612
 61 Re    0.00128    0.04625   -0.00794
 62 Re   -0.00377    0.00090    0.00805
 63 O     0.00541   -0.01067    0.01115
 64 O    -0.00370   -0.01017    0.01056
 65 O    -0.00131    0.06843   -0.13820
 66 O     0.00226    0.01497   -0.02125
 67 Re    0.00563   -0.01084   -0.06844
 68 Re    0.00627    0.18137    0.26121
 69 O    -0.02691   -0.00568   -0.00663
 70 O     0.01188    0.01280   -0.01727
 71 O     0.00070    0.01212    0.09134
 72 N     0.00266   -0.14506   -0.35206
 73 N     0.01992   -0.00079    0.09028
 74 O    -0.00062    0.00256    0.01320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    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      3.472353    1.640216   25.668372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.467961    2.019625   26.704630    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486411    4.273112   24.435334    ( 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  17:15:57  -3.78   +inf  -606.875327    3      1      
iter:   2  17:19:44  -2.06  -2.25  -621.867497    3      1      
iter:   3  17:23:33  -2.41  -1.47  -606.679680    3      1      
iter:   4  17:27:22  -2.97  -2.43  -606.543200    3      1      
iter:   5  17:31:09  -3.49  -2.94  -606.527571    3      1      
iter:   6  17:34:41  -3.81  -3.48  -606.526379    2      1      
iter:   7  17:38:14  -4.16  -3.81  -606.526057    2      1      
iter:   8  17:41:46  -4.48  -4.00  -606.525855    2      1      
iter:   9  17:45:20  -4.82  -4.09  -606.525764    2      1      
iter:  10  17:49:04  -5.14  -4.27  -606.525767    2      1      
iter:  11  17:52:52  -5.39  -4.18  -606.525695    2      1      
iter:  12  17:56:39  -5.63  -4.28  -606.525658    2      1      
iter:  13  18:00:28  -5.87  -4.44  -606.525641    2      1      
iter:  14  18:04:03  -6.06  -4.43  -606.525587    2      1      
iter:  15  18:07:29  -6.29  -4.92  -606.525600    2      1      
iter:  16  18:10:55  -6.49  -4.93  -606.525601    2      1      
iter:  17  18:14:20  -6.71  -5.05  -606.525604    2      1      
iter:  18  18:17:47  -6.96  -5.14  -606.525609    2      1      
iter:  19  18:21:13  -7.11  -5.02  -606.525603    2      1      
iter:  20  18:24:40  -7.31  -5.24  -606.525602    2      1      
iter:  21  18:28:06  -7.48  -5.21  -606.525594    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484281, -36.960065, -0.100619) |e|*Ang

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

Kinetic:       +570.822238
Potential:     -662.561882
External:        +0.000000
XC:            -540.583291
Entropy (-ST):   -1.671384
Local:          +26.633033
--------------------------
Free energy:   -607.361286
Extrapolated:  -606.525594

Fermi level: -5.25508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.29961    0.13545
  0   307     -5.28975    0.13018
  0   308     -5.28607    0.12820
  0   309     -5.25386    0.11043

  1   306     -5.46802    0.39721
  1   307     -5.42657    0.37666
  1   308     -5.37582    0.34215
  1   309     -5.34914    0.31966


