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

User:   hao@node250.cluster
Date:   Mon Jan 17 09:30:57 2022
Arch:   x86_64
Pid:    175338
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Re as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -10993941.149314

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 160.10 MiB
  Calculator: 1094.60 MiB
    Density: 85.74 MiB
      Arrays: 16.57 MiB
      Localized functions: 62.86 MiB
      Mixer: 6.31 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 4.50 MiB
    Wavefunctions: 993.52 MiB
      Arrays psit_nG: 477.11 MiB
      Eigensolver: 505.24 MiB
      Projections: 1.60 MiB
      Projectors: 9.57 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                   O               
            O                      
                 O N               
          ORe       Re             
        O       ON Re  O           
         Re O O     OO             
          O      Re                
       Re   Oe     OO              
        O      O O Re   O          
          ReOO    ReO  O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O     OO             
       Re   RO   ReOO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.145292   24.508841    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.519591   24.550946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.680155   25.729586    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.438392   25.651187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:22  +0.88   +inf  -676.362116    3      1      
iter:   2  09:36:51  -0.04  -0.98  -656.308620    34     1      
iter:   3  09:39:15  +0.12  -1.04  -798.650450    35     1      
iter:   4  09:41:49  +0.05  -0.98  -669.592943    4      1      
iter:   5  09:44:23  -0.41  -1.12  -622.281139    36     1      
iter:   6  09:46:58  -0.94  -1.31  -612.460289    36     1      
iter:   7  09:49:28  -1.28  -1.42  -612.159049    3      1      
iter:   8  09:51:51  -1.78  -1.45  -612.960861    36     1      
iter:   9  09:54:10  -1.87  -1.44  -611.764699    3      1      
iter:  10  09:56:29  -1.70  -1.51  -611.970202    33     1      
iter:  11  09:58:50  -1.58  -1.66  -612.470060    3      1      
iter:  12  10:01:25  -1.72  -1.84  -612.665421    3      1      
iter:  13  10:04:02  -1.88  -1.90  -612.163967    3      1      
iter:  14  10:06:36  -2.04  -2.12  -612.165086    3      1      
iter:  15  10:09:11  -2.24  -2.20  -612.133755    2      1      
iter:  16  10:11:38  -2.49  -2.30  -612.146688    3      1      
iter:  17  10:14:13  -2.68  -2.25  -612.038879    2      1      
iter:  18  10:16:48  -2.78  -2.43  -612.048289    3      1      
iter:  19  10:19:23  -2.91  -2.46  -612.053186    3      1      
iter:  20  10:21:53  -2.99  -2.57  -612.106231    3      1      
iter:  21  10:24:18  -3.18  -2.44  -612.074264    3      1      
iter:  22  10:26:46  -3.38  -2.61  -612.066696    3      1      
iter:  23  10:29:22  -3.42  -2.63  -612.080230    2      1      
iter:  24  10:31:57  -3.45  -2.68  -612.075144    2      1      
iter:  25  10:34:29  -3.53  -2.79  -612.088301    2      1      
iter:  26  10:36:55  -3.65  -2.76  -612.085584    2      1      
iter:  27  10:39:17  -3.64  -2.80  -612.086185    2      1      
iter:  28  10:41:36  -3.69  -2.85  -612.104716    3      1      
iter:  29  10:43:55  -3.73  -2.65  -612.075903    2      1      
iter:  30  10:46:27  -4.00  -3.05  -612.067536    2      1      
iter:  31  10:49:01  -4.17  -3.42  -612.067837    2      1      
iter:  32  10:51:36  -4.31  -3.44  -612.067457    2      1      
iter:  33  10:54:12  -4.49  -3.50  -612.066283    2      1      
iter:  34  10:56:47  -4.54  -3.65  -612.066324    2      1      
iter:  35  10:59:16  -4.78  -3.72  -612.068332    2      1      
iter:  36  11:01:40  -4.92  -3.59  -612.066940    2      1      
iter:  37  11:04:07  -5.07  -3.93  -612.067172    2      1      
iter:  38  11:06:40  -5.05  -3.95  -612.067121    2      1      
iter:  39  11:09:14  -5.20  -4.09  -612.066798    2      1      
iter:  40  11:11:48  -5.33  -4.12  -612.066982    2      1      
iter:  41  11:14:22  -5.45  -4.36  -612.066956    2      1      
iter:  42  11:16:52  -5.55  -4.55  -612.067001    2      1      
iter:  43  11:19:19  -5.79  -4.63  -612.066781    2      1      
iter:  44  11:21:41  -5.88  -4.23  -612.066968    2      1      
iter:  45  11:24:14  -6.01  -4.73  -612.067013    2      1      
iter:  46  11:26:47  -6.17  -4.88  -612.066969    2      1      
iter:  47  11:29:22  -6.32  -4.78  -612.067030    2      1      
iter:  48  11:31:57  -6.45  -4.97  -612.067035    2      1      
iter:  49  11:34:32  -6.68  -5.02  -612.066995    2      1      
iter:  50  11:37:06  -6.79  -4.93  -612.067036    2      1      
iter:  51  11:39:38  -6.86  -5.11  -612.067049    2      1      
iter:  52  11:42:02  -7.10  -5.07  -612.067015    2      1      
iter:  53  11:44:36  -7.23  -5.15  -612.067050    2      1      
iter:  54  11:47:10  -7.43  -5.12  -612.067032    2      1      

Converged after 54 iterations.

Dipole moment: (-55.728864, -34.817000, -0.375197) |e|*Ang

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

Kinetic:       +572.761534
Potential:     -663.810415
External:        +0.000000
XC:            -547.358759
Entropy (-ST):   -1.635598
Local:          +27.158408
--------------------------
Free energy:   -612.884831
Extrapolated:  -612.067032

Fermi level: -5.51451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.60068    0.15622
  0   310     -5.56397    0.13804
  0   311     -5.54797    0.12952
  0   312     -5.51165    0.10952

  1   309     -5.73027    0.39839
  1   310     -5.70049    0.38457
  1   311     -5.67262    0.36860
  1   312     -5.63503    0.34197



Forces in eV/Ang:
  0 O     0.00000   -0.00479    0.08879
  1 Re   -0.00000    0.13616   -2.95817
  2 Re    0.00000   -0.02480    1.95900
  3 O     3.38301    0.00199   -0.49426
  4 O    -3.38301    0.00199   -0.49426
  5 O     0.00000   -0.13663    3.51549
  6 O    -0.00000    0.10035   -3.02985
  7 Re    0.00000   -0.04103   -0.25489
  8 Re   -0.00000    0.34341   -0.94029
  9 O     3.44890   -0.06415   -0.16184
 10 O    -3.44890   -0.06415   -0.16184
 11 O    -0.00000    0.19640    2.74263
 12 O     0.00000   -0.03290   -0.16021
 13 Re   -0.00000    0.04555   -0.05334
 14 Re    0.00000   -0.03570   -0.03822
 15 O     0.02816    0.02289    0.00906
 16 O    -0.02816    0.02289    0.00906
 17 O     0.00000   -0.39364   -0.04617
 18 O     0.00000   -0.01455    0.05028
 19 Re   -0.00000    0.00726    0.14691
 20 Re   -0.00000    2.37828    4.99056
 21 O     0.02422   -0.21560   -0.29972
 22 O    -0.02422   -0.21560   -0.29972
 23 O    -0.00000    0.12423   -0.20338
 24 O    -0.00000    0.02028    0.11059
 25 Re   -0.00000    0.00675   -3.00754
 26 Re    0.00000   -0.00601    2.06395
 27 O     3.38831   -0.04355   -0.45653
 28 O    -3.38831   -0.04355   -0.45653
 29 O    -0.00000    0.06673    3.52513
 30 O     0.00000   -0.03021   -3.06765
 31 Re    0.00000   -0.03637   -0.22931
 32 Re    0.00000   -0.22284   -1.09268
 33 O     3.58787   -0.04666   -0.26702
 34 O    -3.58787   -0.04666   -0.26702
 35 O     0.00000   -0.04952    2.96613
 36 O     0.00000   -0.00820   -0.09310
 37 Re   -0.00000    0.17549    0.32616
 38 Re    0.00000   -0.00662   -0.04068
 39 O     0.03403   -0.03064   -0.01608
 40 O    -0.03403   -0.03064   -0.01608
 41 O    -0.00000    0.10217   -0.60078
 42 O     0.00000    0.00640   -0.01584
 43 Re    0.00000   -0.35216    0.20005
 44 Re    0.00000   -0.52844   -0.30044
 45 O     0.87695    0.07334   -0.62434
 46 O    -0.87695    0.07334   -0.62434
 47 O     0.00000   -0.02450    0.07283
 48 O     0.00000   -0.01936    0.12991
 49 Re    0.00000   -0.10892   -2.95742
 50 Re   -0.00000    0.02826    1.95467
 51 O     3.38386    0.04347   -0.45624
 52 O    -3.38386    0.04347   -0.45624
 53 O     0.00000    0.00165    3.49234
 54 O     0.00000   -0.06869   -3.00580
 55 Re   -0.00000    0.06284   -0.16555
 56 Re    0.00000   -0.01039   -0.39143
 57 O     3.46191    0.09607   -0.15407
 58 O    -3.46191    0.09607   -0.15407
 59 O     0.00000   -0.10615    2.66011
 60 O     0.00000   -0.04810   -0.09762
 61 Re    0.00000   -0.13859    0.30786
 62 Re   -0.00000    0.03198    0.01057
 63 O    -0.01160   -0.00221   -0.04259
 64 O     0.01160   -0.00221   -0.04259
 65 O    -0.00000    0.03398    0.07153
 66 O     0.00000   -0.00546    0.00575
 67 Re   -0.00000    0.22492    0.10768
 68 Re    0.00000   -0.93373    0.08487
 69 O     0.44442    0.23664    0.04916
 70 O    -0.44442    0.23664    0.04916
 71 O     0.00000   -0.01521   -0.14922
 72 N    -0.00000    1.65039   -0.31476
 73 N     0.00000   -1.87830   -1.59215
 74 O     0.00000   -0.28290   -1.54042
 75 O     0.00000   -0.32452    0.64624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.145061   24.507633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.519949   24.551433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.681029   25.729793    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.438196   25.651240    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:21  -4.97   +inf  -612.065502    2      1      
iter:   2  12:02:50  -4.97  -3.61  -612.075203    3      1      
iter:   3  12:05:25  -5.09  -3.09  -612.065153    2      1      
iter:   4  12:08:00  -5.57  -3.32  -612.065597    2      1      
iter:   5  12:10:34  -6.14  -4.03  -612.064738    2      1      
iter:   6  12:13:09  -6.42  -4.05  -612.064937    2      1      
iter:   7  12:15:42  -6.80  -4.51  -612.064965    2      1      
iter:   8  12:18:18  -6.93  -4.63  -612.065091    2      1      
iter:   9  12:20:49  -7.26  -4.57  -612.064936    2      1      
iter:  10  12:23:12  -7.01  -4.50  -612.065015    2      1      
iter:  11  12:25:48  -6.88  -5.04  -612.065065    2      1      
iter:  12  12:28:24  -7.22  -4.91  -612.064966    2      1      
iter:  13  12:30:58  -7.62  -4.89  -612.065028    2      1      

Converged after 13 iterations.

Dipole moment: (-55.728906, -34.818176, -0.377054) |e|*Ang

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

Kinetic:       +572.736667
Potential:     -663.804507
External:        +0.000000
XC:            -547.342780
Entropy (-ST):   -1.635604
Local:          +27.163394
--------------------------
Free energy:   -612.882830
Extrapolated:  -612.065028

Fermi level: -5.51616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.60248    0.15630
  0   310     -5.56560    0.13803
  0   311     -5.54961    0.12952
  0   312     -5.51340    0.10958

  1   309     -5.73193    0.39840
  1   310     -5.70210    0.38455
  1   311     -5.67426    0.36860
  1   312     -5.63670    0.34200



Forces in eV/Ang:
  0 O     0.00000   -0.00478    0.08891
  1 Re   -0.00000    0.13614   -2.95792
  2 Re    0.00000   -0.02480    1.96019
  3 O     3.38291    0.00199   -0.49403
  4 O    -3.38291    0.00199   -0.49403
  5 O     0.00000   -0.13665    3.51530
  6 O    -0.00000    0.10029   -3.02903
  7 Re    0.00000   -0.04102   -0.25483
  8 Re   -0.00000    0.34336   -0.94017
  9 O     3.44852   -0.06421   -0.16197
 10 O    -3.44852   -0.06421   -0.16197
 11 O    -0.00000    0.19641    2.74258
 12 O     0.00000   -0.03300   -0.16030
 13 Re   -0.00000    0.04514   -0.05373
 14 Re    0.00000   -0.03569   -0.03865
 15 O     0.02792    0.02277    0.00874
 16 O    -0.02792    0.02277    0.00874
 17 O     0.00000   -0.39344   -0.04500
 18 O     0.00000   -0.01443    0.05032
 19 Re   -0.00000    0.00725    0.14672
 20 Re   -0.00000    2.37814    4.98962
 21 O     0.02412   -0.21521   -0.29915
 22 O    -0.02412   -0.21521   -0.29915
 23 O    -0.00000    0.12415   -0.20375
 24 O    -0.00000    0.02027    0.11069
 25 Re   -0.00000    0.00671   -3.00730
 26 Re    0.00000   -0.00600    2.06509
 27 O     3.38820   -0.04353   -0.45633
 28 O    -3.38820   -0.04353   -0.45633
 29 O    -0.00000    0.06678    3.52483
 30 O     0.00000   -0.03019   -3.06684
 31 Re    0.00000   -0.03636   -0.22918
 32 Re    0.00000   -0.22287   -1.09256
 33 O     3.58752   -0.04664   -0.26713
 34 O    -3.58752   -0.04664   -0.26713
 35 O     0.00000   -0.04949    2.96626
 36 O     0.00000   -0.00838   -0.09317
 37 Re   -0.00000    0.17599    0.32603
 38 Re    0.00000   -0.00643   -0.04106
 39 O     0.03400   -0.03063   -0.01636
 40 O    -0.03400   -0.03063   -0.01636
 41 O    -0.00000    0.10202   -0.60417
 42 O     0.00000    0.00642   -0.01567
 43 Re    0.00000   -0.35146    0.19958
 44 Re    0.00000   -0.52955   -0.34377
 45 O     0.87626    0.07247   -0.62618
 46 O    -0.87626    0.07247   -0.62618
 47 O     0.00000   -0.02447    0.07150
 48 O     0.00000   -0.01937    0.13006
 49 Re    0.00000   -0.10886   -2.95715
 50 Re   -0.00000    0.02825    1.95585
 51 O     3.38374    0.04345   -0.45603
 52 O    -3.38374    0.04345   -0.45603
 53 O     0.00000    0.00159    3.49218
 54 O     0.00000   -0.06866   -3.00501
 55 Re   -0.00000    0.06282   -0.16545
 56 Re    0.00000   -0.01029   -0.39139
 57 O     3.46153    0.09611   -0.15417
 58 O    -3.46153    0.09611   -0.15417
 59 O     0.00000   -0.10619    2.66006
 60 O     0.00000   -0.04783   -0.09751
 61 Re    0.00000   -0.13845    0.30752
 62 Re   -0.00000    0.03183    0.01025
 63 O    -0.01168   -0.00215   -0.04282
 64 O     0.01168   -0.00215   -0.04282
 65 O    -0.00000    0.03330    0.07142
 66 O     0.00000   -0.00566    0.00580
 67 Re   -0.00000    0.22437    0.10782
 68 Re    0.00000   -0.93287    0.08527
 69 O     0.44358    0.23653    0.04740
 70 O    -0.44358    0.23653    0.04740
 71 O     0.00000   -0.01502   -0.14979
 72 N    -0.00000    1.67366   -0.17897
 73 N     0.00000   -1.88280   -1.60167
 74 O     0.00000   -0.28278   -1.52967
 75 O     0.00000   -0.34704    0.55386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.144881   24.506617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.520759   24.552609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.683491   25.730441    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.437214   25.649712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:32  -4.43   +inf  -612.060418    3      1      
iter:   2  12:47:00  -4.07  -3.24  -612.223744    3      1      
iter:   3  12:49:35  -4.33  -2.44  -612.060719    3      1      
iter:   4  12:52:09  -4.81  -3.33  -612.059142    3      1      
iter:   5  12:54:44  -5.60  -4.12  -612.059707    2      1      
iter:   6  12:57:19  -5.83  -4.01  -612.059463    2      1      
iter:   7  12:59:54  -6.08  -4.28  -612.059320    2      1      
iter:   8  13:02:29  -6.47  -4.50  -612.059279    2      1      
iter:   9  13:05:01  -6.55  -4.63  -612.059008    2      1      
iter:  10  13:07:23  -7.08  -4.30  -612.059296    2      1      
iter:  11  13:09:41  -7.05  -4.59  -612.059149    2      1      
iter:  12  13:11:59  -7.32  -4.94  -612.059250    2      1      
iter:  13  13:14:25  -7.38  -4.83  -612.059179    2      1      
iter:  14  13:16:56  -7.67  -5.22  -612.059188    2      1      

Converged after 14 iterations.

Dipole moment: (-55.728888, -34.818447, -0.375308) |e|*Ang

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

Kinetic:       +572.909099
Potential:     -663.941132
External:        +0.000000
XC:            -547.376845
Entropy (-ST):   -1.635730
Local:          +27.167554
--------------------------
Free energy:   -612.877053
Extrapolated:  -612.059188

Fermi level: -5.51452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.60087    0.15631
  0   310     -5.56392    0.13801
  0   311     -5.54800    0.12954
  0   312     -5.51182    0.10961

  1   309     -5.73027    0.39839
  1   310     -5.70032    0.38448
  1   311     -5.67264    0.36861
  1   312     -5.63508    0.34201



Forces in eV/Ang:
  0 O     0.00000   -0.00476    0.08869
  1 Re   -0.00000    0.13619   -2.95771
  2 Re    0.00000   -0.02481    1.96033
  3 O     3.38302    0.00199   -0.49402
  4 O    -3.38302    0.00199   -0.49402
  5 O     0.00000   -0.13668    3.51535
  6 O    -0.00000    0.10028   -3.02905
  7 Re    0.00000   -0.04102   -0.25480
  8 Re   -0.00000    0.34333   -0.94012
  9 O     3.44853   -0.06422   -0.16196
 10 O    -3.44853   -0.06422   -0.16196
 11 O    -0.00000    0.19642    2.74296
 12 O     0.00000   -0.03310   -0.15971
 13 Re   -0.00000    0.04474   -0.05370
 14 Re    0.00000   -0.03567   -0.03833
 15 O     0.02792    0.02273    0.00885
 16 O    -0.02792    0.02273    0.00885
 17 O     0.00000   -0.39358   -0.04079
 18 O     0.00000   -0.01456    0.05013
 19 Re   -0.00000    0.00707    0.14701
 20 Re   -0.00000    2.37687    4.99187
 21 O     0.02444   -0.21459   -0.29738
 22 O    -0.02444   -0.21459   -0.29738
 23 O    -0.00000    0.12411   -0.20256
 24 O    -0.00000    0.02029    0.11050
 25 Re   -0.00000    0.00668   -3.00707
 26 Re    0.00000   -0.00599    2.06522
 27 O     3.38830   -0.04353   -0.45632
 28 O    -3.38830   -0.04353   -0.45632
 29 O    -0.00000    0.06681    3.52485
 30 O     0.00000   -0.03021   -3.06687
 31 Re    0.00000   -0.03632   -0.22915
 32 Re    0.00000   -0.22295   -1.09264
 33 O     3.58752   -0.04663   -0.26714
 34 O    -3.58752   -0.04663   -0.26714
 35 O     0.00000   -0.04948    2.96666
 36 O     0.00000   -0.00846   -0.09265
 37 Re   -0.00000    0.17742    0.32633
 38 Re    0.00000   -0.00638   -0.04085
 39 O     0.03399   -0.03066   -0.01635
 40 O    -0.03399   -0.03066   -0.01635
 41 O    -0.00000    0.10184   -0.60940
 42 O     0.00000    0.00635   -0.01551
 43 Re    0.00000   -0.35090    0.19981
 44 Re    0.00000   -0.53252   -0.37605
 45 O     0.87598    0.07106   -0.62421
 46 O    -0.87598    0.07106   -0.62421
 47 O     0.00000   -0.02439    0.07220
 48 O     0.00000   -0.01940    0.12989
 49 Re    0.00000   -0.10886   -2.95694
 50 Re   -0.00000    0.02825    1.95598
 51 O     3.38384    0.04345   -0.45602
 52 O    -3.38384    0.04345   -0.45602
 53 O     0.00000    0.00156    3.49214
 54 O     0.00000   -0.06865   -3.00502
 55 Re   -0.00000    0.06278   -0.16541
 56 Re    0.00000   -0.01018   -0.39136
 57 O     3.46153    0.09608   -0.15417
 58 O    -3.46153    0.09608   -0.15417
 59 O     0.00000   -0.10620    2.66045
 60 O     0.00000   -0.04757   -0.09705
 61 Re    0.00000   -0.13915    0.30765
 62 Re   -0.00000    0.03177    0.01047
 63 O    -0.01164   -0.00212   -0.04280
 64 O     0.01164   -0.00212   -0.04280
 65 O    -0.00000    0.03318    0.07129
 66 O     0.00000   -0.00555    0.00563
 67 Re   -0.00000    0.22399    0.10828
 68 Re    0.00000   -0.93132    0.08669
 69 O     0.44326    0.23671    0.04918
 70 O    -0.44326    0.23671    0.04918
 71 O     0.00000   -0.01493   -0.14885
 72 N    -0.00000    1.66191   -0.20044
 73 N     0.00000   -1.89156   -1.63030
 74 O     0.00000   -0.28990   -1.50923
 75 O     0.00000   -0.33335    0.61601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.144371   24.505449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.522029   24.554219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.687568   25.732011    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.435620   25.647263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:24:34  -4.03   +inf  -612.049607    3      1      
iter:   2  13:26:54  -4.58  -3.56  -612.074574    2      1      
iter:   3  13:29:13  -4.87  -2.88  -612.049571    3      1      
iter:   4  13:31:32  -5.09  -3.44  -612.050411    2      1      
iter:   5  13:33:51  -5.36  -3.55  -612.049636    2      1      
iter:   6  13:36:19  -5.59  -3.84  -612.048959    2      1      
iter:   7  13:38:55  -6.08  -4.41  -612.048896    2      1      
iter:   8  13:41:29  -6.44  -4.52  -612.049120    2      1      
iter:   9  13:44:00  -6.40  -4.21  -612.048603    2      1      
iter:  10  13:46:24  -6.60  -4.19  -612.048756    2      1      
iter:  11  13:48:58  -6.87  -4.42  -612.048866    2      1      
iter:  12  13:51:32  -7.00  -4.68  -612.048755    2      1      
iter:  13  13:54:07  -7.08  -4.69  -612.048777    2      1      
iter:  14  13:56:35  -7.23  -4.95  -612.048854    2      1      
iter:  15  13:58:56  -7.62  -4.90  -612.048759    2      1      

Converged after 15 iterations.

Dipole moment: (-55.728865, -34.817042, -0.373541) |e|*Ang

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

Kinetic:       +573.147384
Potential:     -664.131138
External:        +0.000000
XC:            -547.415314
Entropy (-ST):   -1.635981
Local:          +27.168299
--------------------------
Free energy:   -612.866749
Extrapolated:  -612.048759

Fermi level: -5.51262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59888    0.15627
  0   310     -5.56186    0.13793
  0   311     -5.54614    0.12957
  0   312     -5.50992    0.10961

  1   309     -5.72844    0.39841
  1   310     -5.69825    0.38439
  1   311     -5.67076    0.36862
  1   312     -5.63318    0.34201



Forces in eV/Ang:
  0 O     0.00000   -0.00479    0.08803
  1 Re   -0.00000    0.13634   -2.95670
  2 Re    0.00000   -0.02482    1.96117
  3 O     3.38316    0.00199   -0.49360
  4 O    -3.38316    0.00199   -0.49360
  5 O     0.00000   -0.13670    3.51652
  6 O    -0.00000    0.10038   -3.02760
  7 Re    0.00000   -0.04103   -0.25420
  8 Re   -0.00000    0.34339   -0.93934
  9 O     3.44853   -0.06422   -0.16165
 10 O    -3.44853   -0.06422   -0.16165
 11 O    -0.00000    0.19639    2.74286
 12 O     0.00000   -0.03322   -0.15943
 13 Re   -0.00000    0.04408   -0.05365
 14 Re    0.00000   -0.03553   -0.03799
 15 O     0.02780    0.02268    0.00897
 16 O    -0.02780    0.02268    0.00897
 17 O     0.00000   -0.39347   -0.03461
 18 O     0.00000   -0.01476    0.04992
 19 Re   -0.00000    0.00688    0.14667
 20 Re   -0.00000    2.37410    4.99193
 21 O     0.02448   -0.21353   -0.29583
 22 O    -0.02448   -0.21353   -0.29583
 23 O    -0.00000    0.12415   -0.20187
 24 O    -0.00000    0.02029    0.10986
 25 Re   -0.00000    0.00667   -3.00601
 26 Re    0.00000   -0.00600    2.06603
 27 O     3.38845   -0.04353   -0.45590
 28 O    -3.38845   -0.04353   -0.45590
 29 O    -0.00000    0.06688    3.52600
 30 O     0.00000   -0.03023   -3.06538
 31 Re    0.00000   -0.03627   -0.22857
 32 Re    0.00000   -0.22314   -1.09205
 33 O     3.58752   -0.04661   -0.26681
 34 O    -3.58752   -0.04661   -0.26681
 35 O     0.00000   -0.04950    2.96670
 36 O     0.00000   -0.00857   -0.09237
 37 Re   -0.00000    0.17946    0.32681
 38 Re    0.00000   -0.00638   -0.04078
 39 O     0.03387   -0.03072   -0.01638
 40 O    -0.03387   -0.03072   -0.01638
 41 O    -0.00000    0.10184   -0.61603
 42 O     0.00000    0.00623   -0.01580
 43 Re    0.00000   -0.35093    0.19972
 44 Re    0.00000   -0.53655   -0.42325
 45 O     0.87592    0.06890   -0.62352
 46 O    -0.87592    0.06890   -0.62352
 47 O     0.00000   -0.02419    0.07320
 48 O     0.00000   -0.01938    0.12928
 49 Re    0.00000   -0.10900   -2.95592
 50 Re   -0.00000    0.02828    1.95682
 51 O     3.38399    0.04345   -0.45560
 52 O    -3.38399    0.04345   -0.45560
 53 O     0.00000    0.00149    3.49315
 54 O     0.00000   -0.06873   -3.00356
 55 Re   -0.00000    0.06272   -0.16486
 56 Re    0.00000   -0.01005   -0.39075
 57 O     3.46149    0.09607   -0.15382
 58 O    -3.46149    0.09607   -0.15382
 59 O     0.00000   -0.10615    2.66041
 60 O     0.00000   -0.04714   -0.09700
 61 Re    0.00000   -0.14027    0.30791
 62 Re   -0.00000    0.03162    0.01060
 63 O    -0.01161   -0.00205   -0.04271
 64 O     0.01161   -0.00205   -0.04271
 65 O    -0.00000    0.03318    0.07122
 66 O     0.00000   -0.00529    0.00539
 67 Re   -0.00000    0.22397    0.10828
 68 Re    0.00000   -0.92932    0.08772
 69 O     0.44312    0.23720    0.05064
 70 O    -0.44312    0.23720    0.05064
 71 O     0.00000   -0.01501   -0.14801
 72 N    -0.00000    1.64242   -0.28061
 73 N     0.00000   -1.90239   -1.61849
 74 O     0.00000   -0.31181   -1.54910
 75 O     0.00000   -0.31153    0.73130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.143050   24.503320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.523205   24.555707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.690868   25.733602    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.434693   25.646783    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:59  -4.06   +inf  -612.109800    3      1      
iter:   2  14:13:35  -2.85  -2.64  -614.848762    3      1      
iter:   3  14:16:09  -3.19  -1.80  -612.041371    3      1      
iter:   4  14:18:43  -4.04  -3.49  -612.039769    2      1      
iter:   5  14:21:09  -4.47  -3.85  -612.039629    2      1      
iter:   6  14:23:30  -4.86  -3.96  -612.038932    2      1      
iter:   7  14:26:02  -5.21  -4.05  -612.038858    2      1      
iter:   8  14:28:16  -5.40  -4.28  -612.039301    2      1      
iter:   9  14:30:30  -5.91  -4.05  -612.038540    2      1      
iter:  10  14:32:44  -6.00  -4.11  -612.038808    2      1      
iter:  11  14:34:58  -6.16  -4.58  -612.038800    2      1      
iter:  12  14:37:12  -6.40  -4.59  -612.038647    2      1      
iter:  13  14:39:26  -6.63  -4.46  -612.038753    2      1      
iter:  14  14:41:40  -6.86  -4.74  -612.038805    2      1      
iter:  15  14:43:54  -7.16  -4.75  -612.038692    2      1      
iter:  16  14:46:08  -7.24  -4.72  -612.038783    2      1      
iter:  17  14:48:22  -7.34  -4.97  -612.038790    2      1      
iter:  18  14:50:36  -7.62  -5.00  -612.038749    2      1      

Converged after 18 iterations.

Dipole moment: (-55.728880, -34.817500, -0.377049) |e|*Ang

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

Kinetic:       +573.149508
Potential:     -664.145769
External:        +0.000000
XC:            -547.388859
Entropy (-ST):   -1.636030
Local:          +27.164385
--------------------------
Free energy:   -612.856764
Extrapolated:  -612.038749

Fermi level: -5.51600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.60255    0.15640
  0   310     -5.56532    0.13797
  0   311     -5.54951    0.12956
  0   312     -5.51352    0.10973

  1   309     -5.73162    0.39833
  1   310     -5.70148    0.38431
  1   311     -5.67415    0.36862
  1   312     -5.63672    0.34213



Forces in eV/Ang:
  0 O     0.00000   -0.00474    0.08891
  1 Re   -0.00000    0.13640   -2.95796
  2 Re    0.00000   -0.02480    1.96122
  3 O     3.38277    0.00198   -0.49388
  4 O    -3.38277    0.00198   -0.49388
  5 O     0.00000   -0.13678    3.51520
  6 O    -0.00000    0.10045   -3.02895
  7 Re    0.00000   -0.04110   -0.25449
  8 Re   -0.00000    0.34323   -0.94042
  9 O     3.44863   -0.06423   -0.16150
 10 O    -3.44863   -0.06423   -0.16150
 11 O    -0.00000    0.19640    2.74258
 12 O     0.00000   -0.03339   -0.15946
 13 Re   -0.00000    0.04344   -0.05320
 14 Re    0.00000   -0.03562   -0.03753
 15 O     0.02759    0.02269    0.00952
 16 O    -0.02759    0.02269    0.00952
 17 O     0.00000   -0.39341   -0.02950
 18 O     0.00000   -0.01470    0.05062
 19 Re   -0.00000    0.00658    0.14562
 20 Re   -0.00000    2.37297    4.98741
 21 O     0.02436   -0.21247   -0.29534
 22 O    -0.02436   -0.21247   -0.29534
 23 O    -0.00000    0.12451   -0.20333
 24 O    -0.00000    0.02027    0.11079
 25 Re   -0.00000    0.00658   -3.00722
 26 Re    0.00000   -0.00602    2.06607
 27 O     3.38804   -0.04353   -0.45613
 28 O    -3.38804   -0.04353   -0.45613
 29 O    -0.00000    0.06694    3.52443
 30 O     0.00000   -0.03025   -3.06664
 31 Re    0.00000   -0.03623   -0.22888
 32 Re    0.00000   -0.22321   -1.09305
 33 O     3.58754   -0.04660   -0.26666
 34 O    -3.58754   -0.04660   -0.26666
 35 O     0.00000   -0.04946    2.96665
 36 O     0.00000   -0.00864   -0.09226
 37 Re   -0.00000    0.18092    0.32665
 38 Re    0.00000   -0.00626   -0.04098
 39 O     0.03381   -0.03067   -0.01552
 40 O    -0.03381   -0.03067   -0.01552
 41 O    -0.00000    0.10305   -0.62225
 42 O     0.00000    0.00609   -0.01534
 43 Re    0.00000   -0.35172    0.19975
 44 Re    0.00000   -0.54570   -0.50320
 45 O     0.87502    0.06660   -0.62597
 46 O    -0.87502    0.06660   -0.62597
 47 O     0.00000   -0.02438    0.07089
 48 O     0.00000   -0.01940    0.13019
 49 Re    0.00000   -0.10897   -2.95715
 50 Re   -0.00000    0.02829    1.95686
 51 O     3.38359    0.04346   -0.45586
 52 O    -3.38359    0.04346   -0.45586
 53 O     0.00000    0.00149    3.49162
 54 O     0.00000   -0.06876   -3.00488
 55 Re   -0.00000    0.06277   -0.16514
 56 Re    0.00000   -0.00990   -0.39161
 57 O     3.46157    0.09606   -0.15366
 58 O    -3.46157    0.09606   -0.15366
 59 O     0.00000   -0.10616    2.66024
 60 O     0.00000   -0.04660   -0.09757
 61 Re    0.00000   -0.14118    0.30773
 62 Re   -0.00000    0.03162    0.01108
 63 O    -0.01172   -0.00214   -0.04201
 64 O     0.01172   -0.00214   -0.04201
 65 O    -0.00000    0.03242    0.07240
 66 O     0.00000   -0.00545    0.00600
 67 Re   -0.00000    0.22487    0.10891
 68 Re    0.00000   -0.92609    0.08772
 69 O     0.44221    0.23677    0.04862
 70 O    -0.44221    0.23677    0.04862
 71 O     0.00000   -0.01462   -0.14978
 72 N    -0.00000    1.69740   -0.06958
 73 N     0.00000   -1.91005   -1.59805
 74 O     0.00000   -0.32078   -1.60660
 75 O     0.00000   -0.35604    0.58477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.142021   24.503833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.523932   24.557086    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.692596   25.734128    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.433980   25.645773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:40  -4.57   +inf  -612.032601    2      1      
iter:   2  14:57:54  -5.09  -3.65  -612.031397    2      1      
iter:   3  15:00:08  -5.03  -3.38  -612.041243    2      1      
iter:   4  15:02:22  -5.25  -3.13  -612.031791    2      1      
iter:   5  15:04:36  -5.71  -3.60  -612.031949    2      1      
iter:   6  15:06:50  -6.21  -3.99  -612.031760    2      1      
iter:   7  15:09:03  -6.46  -4.21  -612.031687    2      1      
iter:   8  15:11:17  -6.59  -4.27  -612.031442    2      1      
iter:   9  15:13:31  -7.15  -4.71  -612.031622    2      1      
iter:  10  15:15:45  -6.79  -4.39  -612.031301    2      1      
iter:  11  15:17:59  -6.78  -4.40  -612.031386    2      1      
iter:  12  15:20:13  -6.99  -4.52  -612.031411    2      1      
iter:  13  15:22:26  -7.18  -4.82  -612.031410    2      1      
iter:  14  15:24:40  -7.56  -5.06  -612.031401    2      1      

Converged after 14 iterations.

Dipole moment: (-55.728877, -34.818097, -0.372695) |e|*Ang

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

Kinetic:       +573.288699
Potential:     -664.249276
External:        +0.000000
XC:            -547.424441
Entropy (-ST):   -1.636259
Local:          +27.171746
--------------------------
Free energy:   -612.849531
Extrapolated:  -612.031401

Fermi level: -5.51189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59841    0.15639
  0   310     -5.56116    0.13794
  0   311     -5.54542    0.12957
  0   312     -5.50943    0.10974

  1   309     -5.72757    0.39836
  1   310     -5.69727    0.38425
  1   311     -5.67004    0.36863
  1   312     -5.63259    0.34211



Forces in eV/Ang:
  0 O     0.00000   -0.00477    0.08833
  1 Re   -0.00000    0.13641   -2.95722
  2 Re    0.00000   -0.02481    1.96096
  3 O     3.38304    0.00199   -0.49373
  4 O    -3.38304    0.00199   -0.49373
  5 O     0.00000   -0.13669    3.51581
  6 O    -0.00000    0.10035   -3.02846
  7 Re    0.00000   -0.04103   -0.25441
  8 Re   -0.00000    0.34312   -0.94009
  9 O     3.44855   -0.06422   -0.16186
 10 O    -3.44855   -0.06422   -0.16186
 11 O    -0.00000    0.19644    2.74280
 12 O     0.00000   -0.03302   -0.15885
 13 Re   -0.00000    0.04275   -0.05324
 14 Re    0.00000   -0.03556   -0.03758
 15 O     0.02765    0.02269    0.00904
 16 O    -0.02765    0.02269    0.00904
 17 O     0.00000   -0.39392   -0.02535
 18 O     0.00000   -0.01478    0.04995
 19 Re   -0.00000    0.00663    0.14544
 20 Re   -0.00000    2.37207    4.98966
 21 O     0.02473   -0.21179   -0.29307
 22 O    -0.02473   -0.21179   -0.29307
 23 O    -0.00000    0.12447   -0.20123
 24 O    -0.00000    0.02031    0.11018
 25 Re   -0.00000    0.00656   -3.00649
 26 Re    0.00000   -0.00599    2.06580
 27 O     3.38831   -0.04353   -0.45602
 28 O    -3.38831   -0.04353   -0.45602
 29 O    -0.00000    0.06694    3.52507
 30 O     0.00000   -0.03023   -3.06621
 31 Re    0.00000   -0.03629   -0.22871
 32 Re    0.00000   -0.22312   -1.09272
 33 O     3.58749   -0.04659   -0.26698
 34 O    -3.58749   -0.04659   -0.26698
 35 O     0.00000   -0.04948    2.96664
 36 O     0.00000   -0.00894   -0.09181
 37 Re   -0.00000    0.18163    0.32647
 38 Re    0.00000   -0.00636   -0.04079
 39 O     0.03381   -0.03073   -0.01622
 40 O    -0.03381   -0.03073   -0.01622
 41 O    -0.00000    0.10484   -0.62275
 42 O     0.00000    0.00610   -0.01570
 43 Re    0.00000   -0.35089    0.19847
 44 Re    0.00000   -0.55504   -0.47900
 45 O     0.87442    0.06540   -0.62280
 46 O    -0.87442    0.06540   -0.62280
 47 O     0.00000   -0.02394    0.07335
 48 O     0.00000   -0.01941    0.12965
 49 Re    0.00000   -0.10896   -2.95642
 50 Re   -0.00000    0.02827    1.95660
 51 O     3.38385    0.04345   -0.45573
 52 O    -3.38385    0.04345   -0.45573
 53 O     0.00000    0.00141    3.49236
 54 O     0.00000   -0.06872   -3.00440
 55 Re   -0.00000    0.06274   -0.16506
 56 Re    0.00000   -0.00986   -0.39108
 57 O     3.46147    0.09603   -0.15400
 58 O    -3.46147    0.09603   -0.15400
 59 O     0.00000   -0.10620    2.66032
 60 O     0.00000   -0.04629   -0.09743
 61 Re    0.00000   -0.14143    0.30733
 62 Re   -0.00000    0.03161    0.01096
 63 O    -0.01151   -0.00207   -0.04258
 64 O     0.01151   -0.00207   -0.04258
 65 O    -0.00000    0.03257    0.07139
 66 O     0.00000   -0.00559    0.00538
 67 Re   -0.00000    0.22427    0.10865
 68 Re    0.00000   -0.92408    0.08986
 69 O     0.44242    0.23611    0.05246
 70 O    -0.44242    0.23611    0.05246
 71 O     0.00000   -0.01494   -0.14763
 72 N    -0.00000    1.69046   -0.21005
 73 N     0.00000   -1.92296   -1.66629
 74 O     0.00000   -0.31463   -1.55951
 75 O     0.00000   -0.33769    0.70084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.138023   24.505218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.526683   24.561492    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.699075   25.736968    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.431518   25.642373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:29  -3.51   +inf  -612.019777    3      1      
iter:   2  15:44:42  -3.56  -2.99  -612.387248    2      1      
iter:   3  15:46:57  -3.91  -2.21  -612.007738    3      1      
iter:   4  15:49:11  -4.35  -3.34  -612.005176    3      1      
iter:   5  15:51:24  -4.62  -3.28  -612.006979    3      1      
iter:   6  15:53:38  -5.06  -3.32  -612.003256    2      1      
iter:   7  15:55:52  -5.44  -3.87  -612.003018    2      1      
iter:   8  15:58:05  -5.75  -3.94  -612.002683    2      1      
iter:   9  16:00:22  -5.66  -4.12  -612.001924    2      1      
iter:  10  16:02:59  -5.94  -3.74  -612.002919    2      1      
iter:  11  16:05:37  -5.95  -3.99  -612.002277    2      1      
iter:  12  16:08:14  -6.03  -4.41  -612.002498    2      1      
iter:  13  16:10:49  -6.36  -4.46  -612.002388    2      1      
iter:  14  16:13:26  -6.84  -4.74  -612.002345    2      1      
iter:  15  16:16:01  -7.07  -4.73  -612.002402    2      1      
iter:  16  16:18:37  -7.28  -4.98  -612.002384    2      1      
iter:  17  16:21:12  -7.55  -5.01  -612.002492    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728806, -34.817900, -0.360863) |e|*Ang

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

Kinetic:       +573.699132
Potential:     -664.553644
External:        +0.000000
XC:            -547.505203
Entropy (-ST):   -1.636616
Local:          +27.175531
--------------------------
Free energy:   -612.820800
Extrapolated:  -612.002492

Fermi level: -5.50129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58800    0.15647
  0   310     -5.55103    0.13819
  0   311     -5.53455    0.12942
  0   312     -5.49899    0.10984

  1   309     -5.71664    0.39822
  1   310     -5.68656    0.38420
  1   311     -5.65956    0.36871
  1   312     -5.62224    0.34231



Forces in eV/Ang:
  0 O     0.00000   -0.00478    0.08871
  1 Re   -0.00000    0.13628   -2.95834
  2 Re    0.00000   -0.02479    1.95817
  3 O     3.38245    0.00199   -0.49440
  4 O    -3.38245    0.00199   -0.49440
  5 O     0.00000   -0.13658    3.51432
  6 O    -0.00000    0.10015   -3.03127
  7 Re    0.00000   -0.04098   -0.25590
  8 Re   -0.00000    0.34238   -0.94190
  9 O     3.44848   -0.06422   -0.16220
 10 O    -3.44848   -0.06422   -0.16220
 11 O    -0.00000    0.19663    2.74238
 12 O     0.00000   -0.03215   -0.15784
 13 Re   -0.00000    0.03984   -0.05244
 14 Re    0.00000   -0.03631   -0.03761
 15 O     0.02752    0.02284    0.00888
 16 O    -0.02752    0.02284    0.00888
 17 O     0.00000   -0.39537   -0.00810
 18 O     0.00000   -0.01489    0.04896
 19 Re   -0.00000    0.00755    0.14181
 20 Re   -0.00000    2.37014    4.98406
 21 O     0.02633   -0.20924   -0.29129
 22 O    -0.02633   -0.20924   -0.29129
 23 O    -0.00000    0.12446   -0.19654
 24 O    -0.00000    0.02030    0.11065
 25 Re   -0.00000    0.00650   -3.00753
 26 Re    0.00000   -0.00597    2.06299
 27 O     3.38775   -0.04352   -0.45669
 28 O    -3.38775   -0.04352   -0.45669
 29 O    -0.00000    0.06690    3.52355
 30 O     0.00000   -0.03017   -3.06908
 31 Re    0.00000   -0.03632   -0.23001
 32 Re    0.00000   -0.22261   -1.09424
 33 O     3.58729   -0.04659   -0.26722
 34 O    -3.58729   -0.04659   -0.26722
 35 O     0.00000   -0.04943    2.96590
 36 O     0.00000   -0.00977   -0.09136
 37 Re   -0.00000    0.18337    0.32479
 38 Re    0.00000   -0.00662   -0.04151
 39 O     0.03363   -0.03069   -0.01598
 40 O    -0.03363   -0.03069   -0.01598
 41 O    -0.00000    0.11162   -0.61962
 42 O     0.00000    0.00602   -0.01454
 43 Re    0.00000   -0.35206    0.18804
 44 Re    0.00000   -0.58731   -0.46615
 45 O     0.87266    0.06090   -0.62157
 46 O    -0.87266    0.06090   -0.62157
 47 O     0.00000   -0.02295    0.07703
 48 O     0.00000   -0.01941    0.13003
 49 Re    0.00000   -0.10879   -2.95751
 50 Re   -0.00000    0.02825    1.95380
 51 O     3.38327    0.04343   -0.45639
 52 O    -3.38327    0.04343   -0.45639
 53 O     0.00000    0.00136    3.49107
 54 O     0.00000   -0.06859   -3.00721
 55 Re   -0.00000    0.06272   -0.16644
 56 Re    0.00000   -0.00971   -0.39176
 57 O     3.46135    0.09600   -0.15427
 58 O    -3.46135    0.09600   -0.15427
 59 O     0.00000   -0.10637    2.65966
 60 O     0.00000   -0.04529   -0.09854
 61 Re    0.00000   -0.14198    0.30683
 62 Re   -0.00000    0.03233    0.01099
 63 O    -0.01145   -0.00211   -0.04263
 64 O     0.01145   -0.00211   -0.04263
 65 O    -0.00000    0.03113    0.06956
 66 O     0.00000   -0.00657    0.00474
 67 Re   -0.00000    0.22594    0.10150
 68 Re    0.00000   -0.91568    0.09116
 69 O     0.44354    0.23402    0.05528
 70 O    -0.44354    0.23402    0.05528
 71 O     0.00000   -0.01515   -0.14302
 72 N    -0.00000    1.69704   -0.59871
 73 N     0.00000   -1.97056   -1.77219
 74 O     0.00000   -0.30125   -1.49904
 75 O     0.00000   -0.29571    1.01138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.135195   24.503710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.528250   24.563281    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.702618   25.739884    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.430854   25.642255    ( 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  16:28:17  -3.88   +inf  -612.027380    3      1      
iter:   2  16:30:53  -2.95  -2.67  -613.985688    2      1      
iter:   3  16:33:30  -3.29  -1.90  -611.993461    3      1      
iter:   4  16:36:06  -3.88  -3.07  -611.997187    2      1      
iter:   5  16:38:41  -4.28  -3.14  -611.986194    3      1      
iter:   6  16:41:15  -4.83  -3.70  -611.986407    2      1      
iter:   7  16:43:49  -5.17  -3.99  -611.986309    2      1      
iter:   8  16:46:25  -5.46  -4.02  -611.986307    2      1      
iter:   9  16:49:01  -5.76  -4.15  -611.986644    2      1      
iter:  10  16:51:37  -6.05  -4.24  -611.986306    2      1      
iter:  11  16:54:13  -6.17  -4.30  -611.986573    2      1      
iter:  12  16:56:48  -6.33  -4.47  -611.986471    2      1      
iter:  13  16:59:23  -6.55  -4.71  -611.986489    2      1      
iter:  14  17:01:59  -6.85  -4.75  -611.986460    2      1      
iter:  15  17:04:34  -7.15  -4.92  -611.986500    2      1      
iter:  16  17:07:09  -7.18  -4.70  -611.986351    2      1      
iter:  17  17:09:44  -7.59  -4.69  -611.986485    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728879, -34.816383, -0.366697) |e|*Ang

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

Kinetic:       +573.501426
Potential:     -664.397325
External:        +0.000000
XC:            -547.435559
Entropy (-ST):   -1.636968
Local:          +27.163456
--------------------------
Free energy:   -612.804969
Extrapolated:  -611.986485

Fermi level: -5.50654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59341    0.15655
  0   310     -5.55608    0.13809
  0   311     -5.53984    0.12944
  0   312     -5.50441    0.10993

  1   309     -5.72193    0.39824
  1   310     -5.69162    0.38410
  1   311     -5.66477    0.36868
  1   312     -5.62759    0.34240



Forces in eV/Ang:
  0 O     0.00000   -0.00482    0.08840
  1 Re   -0.00000    0.13644   -2.95763
  2 Re    0.00000   -0.02478    1.96058
  3 O     3.38249    0.00199   -0.49397
  4 O    -3.38249    0.00199   -0.49397
  5 O     0.00000   -0.13644    3.51547
  6 O    -0.00000    0.10009   -3.02979
  7 Re    0.00000   -0.04099   -0.25565
  8 Re   -0.00000    0.34241   -0.94154
  9 O     3.44846   -0.06423   -0.16258
 10 O    -3.44846   -0.06423   -0.16258
 11 O    -0.00000    0.19651    2.74244
 12 O     0.00000   -0.03186   -0.15697
 13 Re   -0.00000    0.03946   -0.05325
 14 Re    0.00000   -0.03599   -0.03804
 15 O     0.02728    0.02278    0.00846
 16 O    -0.02728    0.02278    0.00846
 17 O     0.00000   -0.39604   -0.00397
 18 O     0.00000   -0.01496    0.04941
 19 Re   -0.00000    0.00696    0.14193
 20 Re   -0.00000    2.36752    4.97547
 21 O     0.02632   -0.20753   -0.29040
 22 O    -0.02632   -0.20753   -0.29040
 23 O    -0.00000    0.12447   -0.19929
 24 O    -0.00000    0.02033    0.11034
 25 Re   -0.00000    0.00641   -3.00679
 26 Re    0.00000   -0.00597    2.06540
 27 O     3.38777   -0.04353   -0.45626
 28 O    -3.38777   -0.04353   -0.45626
 29 O    -0.00000    0.06700    3.52452
 30 O     0.00000   -0.03020   -3.06757
 31 Re    0.00000   -0.03636   -0.22974
 32 Re    0.00000   -0.22283   -1.09387
 33 O     3.58731   -0.04655   -0.26756
 34 O    -3.58731   -0.04655   -0.26756
 35 O     0.00000   -0.04942    2.96615
 36 O     0.00000   -0.01003   -0.09073
 37 Re   -0.00000    0.18446    0.32385
 38 Re    0.00000   -0.00649   -0.04176
 39 O     0.03346   -0.03073   -0.01664
 40 O    -0.03346   -0.03073   -0.01664
 41 O    -0.00000    0.11579   -0.62617
 42 O     0.00000    0.00590   -0.01509
 43 Re    0.00000   -0.35113    0.19037
 44 Re    0.00000   -0.60666   -0.53121
 45 O     0.87115    0.05762   -0.62575
 46 O    -0.87115    0.05762   -0.62575
 47 O     0.00000   -0.02288    0.07457
 48 O     0.00000   -0.01939    0.12984
 49 Re    0.00000   -0.10887   -2.95677
 50 Re   -0.00000    0.02823    1.95622
 51 O     3.38329    0.04344   -0.45595
 52 O    -3.38329    0.04344   -0.45595
 53 O     0.00000    0.00114    3.49233
 54 O     0.00000   -0.06852   -3.00570
 55 Re   -0.00000    0.06274   -0.16623
 56 Re    0.00000   -0.00954   -0.39108
 57 O     3.46130    0.09598   -0.15466
 58 O    -3.46130    0.09598   -0.15466
 59 O     0.00000   -0.10626    2.65985
 60 O     0.00000   -0.04454   -0.09890
 61 Re    0.00000   -0.14343    0.30563
 62 Re   -0.00000    0.03193    0.01078
 63 O    -0.01139   -0.00205   -0.04313
 64 O     0.01139   -0.00205   -0.04313
 65 O    -0.00000    0.03137    0.07095
 66 O     0.00000   -0.00651    0.00478
 67 Re   -0.00000    0.22552    0.10455
 68 Re    0.00000   -0.91226    0.09379
 69 O     0.44146    0.23282    0.05489
 70 O    -0.44146    0.23282    0.05489
 71 O     0.00000   -0.01484   -0.14549
 72 N    -0.00000    1.78524   -0.41682
 73 N     0.00000   -1.97971   -1.66006
 74 O     0.00000   -0.31873   -1.60935
 75 O     0.00000   -0.33951    0.86412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.129772   24.501634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.531388   24.569092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.709147   25.745231    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.429947   25.641342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:55  -3.44   +inf  -611.959570    3      1      
iter:   2  17:19:30  -3.93  -3.14  -611.967968    3      1      
iter:   3  17:22:05  -4.24  -2.86  -611.953038    3      1      
iter:   4  17:24:41  -4.62  -3.26  -611.963427    2      1      
iter:   5  17:27:16  -4.96  -3.05  -611.949703    3      1      
iter:   6  17:29:52  -5.52  -3.50  -611.949755    2      1      
iter:   7  17:32:28  -5.75  -3.86  -611.949652    2      1      
iter:   8  17:35:04  -5.72  -3.89  -611.949882    2      1      
iter:   9  17:37:42  -5.73  -4.35  -611.950258    2      1      
iter:  10  17:40:17  -6.33  -4.17  -611.949687    2      1      
iter:  11  17:42:53  -6.17  -4.09  -611.950127    2      1      
iter:  12  17:45:28  -6.65  -4.43  -611.950114    2      1      
iter:  13  17:48:04  -6.68  -4.33  -611.949952    2      1      
iter:  14  17:50:40  -6.87  -4.58  -611.950019    2      1      
iter:  15  17:53:16  -7.10  -4.76  -611.950043    2      1      
iter:  16  17:55:53  -7.38  -4.75  -611.949927    2      1      
iter:  17  17:58:29  -7.72  -4.84  -611.950017    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728917, -34.818418, -0.368913) |e|*Ang

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

Kinetic:       +573.332289
Potential:     -664.259448
External:        +0.000000
XC:            -547.371816
Entropy (-ST):   -1.637704
Local:          +27.167810
--------------------------
Free energy:   -612.768869
Extrapolated:  -611.950017

Fermi level: -5.50855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59588    0.15676
  0   310     -5.55797    0.13803
  0   311     -5.54181    0.12942
  0   312     -5.50683    0.11016

  1   309     -5.72380    0.39818
  1   310     -5.69316    0.38386
  1   311     -5.66679    0.36869
  1   312     -5.62983    0.34258



Forces in eV/Ang:
  0 O     0.00000   -0.00478    0.08840
  1 Re   -0.00000    0.13663   -2.95754
  2 Re    0.00000   -0.02474    1.95990
  3 O     3.38268    0.00199   -0.49400
  4 O    -3.38268    0.00199   -0.49400
  5 O     0.00000   -0.13652    3.51551
  6 O    -0.00000    0.10020   -3.02988
  7 Re    0.00000   -0.04103   -0.25526
  8 Re   -0.00000    0.34192   -0.94188
  9 O     3.44844   -0.06422   -0.16214
 10 O    -3.44844   -0.06422   -0.16214
 11 O    -0.00000    0.19666    2.74198
 12 O     0.00000   -0.03104   -0.15560
 13 Re   -0.00000    0.03723   -0.05278
 14 Re    0.00000   -0.03575   -0.03750
 15 O     0.02693    0.02274    0.00870
 16 O    -0.02693    0.02274    0.00870
 17 O     0.00000   -0.39816    0.01146
 18 O     0.00000   -0.01517    0.04915
 19 Re   -0.00000    0.00560    0.14069
 20 Re   -0.00000    2.36305    4.97379
 21 O     0.02745   -0.20355   -0.28518
 22 O    -0.02745   -0.20355   -0.28518
 23 O    -0.00000    0.12506   -0.19827
 24 O    -0.00000    0.02034    0.11043
 25 Re   -0.00000    0.00615   -3.00659
 26 Re    0.00000   -0.00597    2.06464
 27 O     3.38796   -0.04352   -0.45628
 28 O    -3.38796   -0.04352   -0.45628
 29 O    -0.00000    0.06717    3.52419
 30 O     0.00000   -0.03022   -3.06756
 31 Re    0.00000   -0.03634   -0.22924
 32 Re    0.00000   -0.22276   -1.09414
 33 O     3.58726   -0.04651   -0.26708
 34 O    -3.58726   -0.04651   -0.26708
 35 O     0.00000   -0.04940    2.96558
 36 O     0.00000   -0.01097   -0.08972
 37 Re   -0.00000    0.18756    0.32243
 38 Re    0.00000   -0.00653   -0.04198
 39 O     0.03302   -0.03076   -0.01618
 40 O    -0.03302   -0.03076   -0.01618
 41 O    -0.00000    0.12411   -0.63517
 42 O     0.00000    0.00540   -0.01508
 43 Re    0.00000   -0.34874    0.18885
 44 Re    0.00000   -0.65047   -0.61412
 45 O     0.86544    0.04936   -0.62518
 46 O    -0.86544    0.04936   -0.62518
 47 O     0.00000   -0.02260    0.07321
 48 O     0.00000   -0.01945    0.12994
 49 Re    0.00000   -0.10881   -2.95668
 50 Re   -0.00000    0.02823    1.95553
 51 O     3.38347    0.04343   -0.45597
 52 O    -3.38347    0.04343   -0.45597
 53 O     0.00000    0.00104    3.49205
 54 O     0.00000   -0.06866   -3.00582
 55 Re   -0.00000    0.06278   -0.16585
 56 Re    0.00000   -0.00919   -0.39072
 57 O     3.46124    0.09590   -0.15413
 58 O    -3.46124    0.09590   -0.15413
 59 O     0.00000   -0.10636    2.65944
 60 O     0.00000   -0.04292   -0.10015
 61 Re    0.00000   -0.14548    0.30426
 62 Re   -0.00000    0.03159    0.01114
 63 O    -0.01123   -0.00205   -0.04270
 64 O     0.01123   -0.00205   -0.04270
 65 O    -0.00000    0.03032    0.07217
 66 O     0.00000   -0.00682    0.00457
 67 Re   -0.00000    0.22491    0.10623
 68 Re    0.00000   -0.90148    0.09881
 69 O     0.43850    0.22977    0.05760
 70 O    -0.43850    0.22977    0.05760
 71 O     0.00000   -0.01428   -0.14543
 72 N    -0.00000    1.95076   -0.19110
 73 N     0.00000   -1.96177   -1.59649
 74 O     0.00000   -0.34672   -1.59776
 75 O     0.00000   -0.40027    0.69095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.125056   24.500047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.535271   24.577780    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.714331   25.753597    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.430558   25.640698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:16  -3.29   +inf  -611.929590    3      1      
iter:   2  18:18:51  -3.54  -2.96  -612.185874    4      1      
iter:   3  18:21:25  -3.60  -2.28  -612.030167    3      1      
iter:   4  18:24:00  -4.04  -2.50  -611.914600    3      1      
iter:   5  18:26:37  -4.64  -3.15  -611.903144    3      1      
iter:   6  18:29:13  -5.18  -3.66  -611.902767    2      1      
iter:   7  18:31:48  -5.49  -3.72  -611.902534    2      1      
iter:   8  18:34:24  -5.60  -3.75  -611.902707    2      1      
iter:   9  18:36:59  -5.75  -4.17  -611.902737    2      1      
iter:  10  18:39:34  -6.07  -4.11  -611.902972    2      1      
iter:  11  18:42:09  -6.13  -4.04  -611.902936    2      1      
iter:  12  18:44:44  -6.29  -4.49  -611.903003    2      1      
iter:  13  18:47:19  -6.50  -4.57  -611.902717    2      1      
iter:  14  18:49:54  -6.67  -4.25  -611.903219    2      1      
iter:  15  18:52:30  -6.93  -4.25  -611.902941    2      1      
iter:  16  18:55:06  -7.17  -4.87  -611.902933    2      1      
iter:  17  18:57:43  -7.43  -4.70  -611.902929    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728965, -34.821686, -0.369624) |e|*Ang

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

Kinetic:       +573.036941
Potential:     -664.012608
External:        +0.000000
XC:            -547.277315
Entropy (-ST):   -1.638903
Local:          +27.169504
--------------------------
Free energy:   -612.722381
Extrapolated:  -611.902929

Fermi level: -5.50900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59678    0.15697
  0   310     -5.55819    0.13790
  0   311     -5.54229    0.12944
  0   312     -5.50782    0.11046

  1   309     -5.72412    0.39812
  1   310     -5.69291    0.38348
  1   311     -5.66727    0.36870
  1   312     -5.63047    0.34273



Forces in eV/Ang:
  0 O     0.00000   -0.00477    0.08793
  1 Re   -0.00000    0.13687   -2.95696
  2 Re    0.00000   -0.02469    1.96099
  3 O     3.38280    0.00198   -0.49370
  4 O    -3.38280    0.00198   -0.49370
  5 O     0.00000   -0.13651    3.51650
  6 O    -0.00000    0.10027   -3.02856
  7 Re    0.00000   -0.04116   -0.25490
  8 Re   -0.00000    0.34136   -0.94209
  9 O     3.44831   -0.06422   -0.16188
 10 O    -3.44831   -0.06422   -0.16188
 11 O    -0.00000    0.19669    2.74191
 12 O     0.00000   -0.02989   -0.15297
 13 Re   -0.00000    0.03470   -0.05213
 14 Re    0.00000   -0.03532   -0.03630
 15 O     0.02652    0.02257    0.00873
 16 O    -0.02652    0.02257    0.00873
 17 O     0.00000   -0.40315    0.03491
 18 O     0.00000   -0.01552    0.04888
 19 Re   -0.00000    0.00429    0.13800
 20 Re   -0.00000    2.35771    4.96218
 21 O     0.02926   -0.19824   -0.27859
 22 O    -0.02926   -0.19824   -0.27859
 23 O    -0.00000    0.12547   -0.19656
 24 O    -0.00000    0.02037    0.11005
 25 Re   -0.00000    0.00591   -3.00581
 26 Re    0.00000   -0.00597    2.06568
 27 O     3.38807   -0.04352   -0.45595
 28 O    -3.38807   -0.04352   -0.45595
 29 O    -0.00000    0.06732    3.52480
 30 O     0.00000   -0.03030   -3.06619
 31 Re    0.00000   -0.03627   -0.22881
 32 Re    0.00000   -0.22269   -1.09437
 33 O     3.58707   -0.04646   -0.26678
 34 O    -3.58707   -0.04646   -0.26678
 35 O     0.00000   -0.04938    2.96566
 36 O     0.00000   -0.01244   -0.08754
 37 Re   -0.00000    0.19197    0.31958
 38 Re    0.00000   -0.00649   -0.04183
 39 O     0.03235   -0.03078   -0.01592
 40 O    -0.03235   -0.03078   -0.01592
 41 O    -0.00000    0.13231   -0.64266
 42 O     0.00000    0.00472   -0.01531
 43 Re    0.00000   -0.34628    0.18716
 44 Re    0.00000   -0.69198   -0.67509
 45 O     0.85589    0.03979   -0.62184
 46 O    -0.85589    0.03979   -0.62184
 47 O     0.00000   -0.02226    0.07179
 48 O     0.00000   -0.01949    0.12966
 49 Re    0.00000   -0.10878   -2.95605
 50 Re   -0.00000    0.02823    1.95662
 51 O     3.38357    0.04342   -0.45566
 52 O    -3.38357    0.04342   -0.45566
 53 O     0.00000    0.00079    3.49285
 54 O     0.00000   -0.06873   -3.00453
 55 Re   -0.00000    0.06281   -0.16552
 56 Re    0.00000   -0.00876   -0.38993
 57 O     3.46106    0.09578   -0.15380
 58 O    -3.46106    0.09578   -0.15380
 59 O     0.00000   -0.10631    2.65962
 60 O     0.00000   -0.04120   -0.10105
 61 Re    0.00000   -0.14713    0.30277
 62 Re   -0.00000    0.03109    0.01182
 63 O    -0.01105   -0.00200   -0.04253
 64 O     0.01105   -0.00200   -0.04253
 65 O    -0.00000    0.02918    0.07341
 66 O     0.00000   -0.00701    0.00423
 67 Re   -0.00000    0.22421    0.10751
 68 Re    0.00000   -0.88720    0.10210
 69 O     0.43506    0.22674    0.06064
 70 O    -0.43506    0.22674    0.06064
 71 O     0.00000   -0.01369   -0.14501
 72 N    -0.00000    2.07224    0.04014
 73 N     0.00000   -1.91973   -1.61279
 74 O     0.00000   -0.37500   -1.62718
 75 O     0.00000   -0.46137    0.54330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.129162   24.502062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.533998   24.576274    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.706498   25.753434    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.434261   25.642966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:27  -3.60   +inf  -611.919831    2      1      
iter:   2  19:23:02  -4.30  -3.51  -611.922707    3      1      
iter:   3  19:25:39  -4.61  -3.09  -611.925687    2      1      
iter:   4  19:28:14  -4.97  -3.21  -611.918254    3      1      
iter:   5  19:30:50  -5.33  -3.85  -611.918289    2      1      
iter:   6  19:33:25  -5.49  -3.99  -611.918231    2      1      
iter:   7  19:36:01  -5.70  -4.10  -611.918371    2      1      
iter:   8  19:38:36  -6.01  -4.33  -611.918526    2      1      
iter:   9  19:41:11  -6.28  -4.40  -611.918269    2      1      
iter:  10  19:43:47  -6.26  -4.16  -611.919339    2      1      
iter:  11  19:46:23  -6.30  -3.83  -611.918591    2      1      
iter:  12  19:48:58  -6.61  -4.72  -611.918418    2      1      
iter:  13  19:51:35  -7.00  -4.63  -611.918491    2      1      
iter:  14  19:54:13  -7.26  -4.95  -611.918499    2      1      
iter:  15  19:56:48  -7.52  -5.10  -611.918477    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729003, -34.821297, -0.370504) |e|*Ang

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

Kinetic:       +572.709177
Potential:     -663.741614
External:        +0.000000
XC:            -547.232385
Entropy (-ST):   -1.638851
Local:          +27.165771
--------------------------
Free energy:   -612.737903
Extrapolated:  -611.918477

Fermi level: -5.50994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59774    0.15698
  0   310     -5.55902    0.13784
  0   311     -5.54339    0.12952
  0   312     -5.50869    0.11042

  1   309     -5.72513    0.39815
  1   310     -5.69394    0.38353
  1   311     -5.66816    0.36867
  1   312     -5.63119    0.34255



Forces in eV/Ang:
  0 O     0.00000   -0.00474    0.08819
  1 Re   -0.00000    0.13676   -2.95753
  2 Re    0.00000   -0.02470    1.96023
  3 O     3.38311    0.00198   -0.49391
  4 O    -3.38311    0.00198   -0.49391
  5 O     0.00000   -0.13658    3.51572
  6 O    -0.00000    0.10028   -3.02834
  7 Re    0.00000   -0.04114   -0.25428
  8 Re   -0.00000    0.34152   -0.94169
  9 O     3.44830   -0.06417   -0.16177
 10 O    -3.44830   -0.06417   -0.16177
 11 O    -0.00000    0.19672    2.74239
 12 O     0.00000   -0.03043   -0.15333
 13 Re   -0.00000    0.03614   -0.05260
 14 Re    0.00000   -0.03516   -0.03630
 15 O     0.02668    0.02251    0.00881
 16 O    -0.02668    0.02251    0.00881
 17 O     0.00000   -0.40592    0.03055
 18 O     0.00000   -0.01514    0.04950
 19 Re   -0.00000    0.00453    0.13823
 20 Re   -0.00000    2.36749    4.95090
 21 O     0.02921   -0.19982   -0.28083
 22 O    -0.02921   -0.19982   -0.28083
 23 O    -0.00000    0.12577   -0.19785
 24 O    -0.00000    0.02036    0.11025
 25 Re   -0.00000    0.00610   -3.00639
 26 Re    0.00000   -0.00595    2.06490
 27 O     3.38837   -0.04352   -0.45617
 28 O    -3.38837   -0.04352   -0.45617
 29 O    -0.00000    0.06716    3.52432
 30 O     0.00000   -0.03030   -3.06599
 31 Re    0.00000   -0.03634   -0.22825
 32 Re    0.00000   -0.22253   -1.09416
 33 O     3.58705   -0.04654   -0.26670
 34 O    -3.58705   -0.04654   -0.26670
 35 O     0.00000   -0.04943    2.96600
 36 O     0.00000   -0.01224   -0.08723
 37 Re   -0.00000    0.19100    0.31926
 38 Re    0.00000   -0.00656   -0.04100
 39 O     0.03233   -0.03068   -0.01572
 40 O    -0.03233   -0.03068   -0.01572
 41 O    -0.00000    0.12777   -0.63420
 42 O     0.00000    0.00502   -0.01575
 43 Re    0.00000   -0.34654    0.19072
 44 Re    0.00000   -0.67146   -0.57917
 45 O     0.85530    0.04528   -0.61863
 46 O    -0.85530    0.04528   -0.61863
 47 O     0.00000   -0.02270    0.07223
 48 O     0.00000   -0.01950    0.12985
 49 Re    0.00000   -0.10880   -2.95663
 50 Re   -0.00000    0.02822    1.95588
 51 O     3.38387    0.04343   -0.45588
 52 O    -3.38387    0.04343   -0.45588
 53 O     0.00000    0.00094    3.49221
 54 O     0.00000   -0.06877   -3.00438
 55 Re   -0.00000    0.06283   -0.16499
 56 Re    0.00000   -0.00908   -0.38983
 57 O     3.46109    0.09579   -0.15372
 58 O    -3.46109    0.09579   -0.15372
 59 O     0.00000   -0.10626    2.66009
 60 O     0.00000   -0.04218   -0.10039
 61 Re    0.00000   -0.14541    0.30377
 62 Re   -0.00000    0.03105    0.01178
 63 O    -0.01102   -0.00207   -0.04238
 64 O     0.01102   -0.00207   -0.04238
 65 O    -0.00000    0.03025    0.07346
 66 O     0.00000   -0.00672    0.00439
 67 Re   -0.00000    0.22357    0.10867
 68 Re    0.00000   -0.89050    0.09563
 69 O     0.43633    0.22814    0.05978
 70 O    -0.43633    0.22814    0.05978
 71 O     0.00000   -0.01443   -0.14558
 72 N    -0.00000    1.95027   -0.04817
 73 N     0.00000   -1.89464   -1.57998
 74 O     0.00000   -0.27777   -1.66413
 75 O     0.00000   -0.44668    0.56534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.130261   24.502889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.535935   24.578190    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.707584   25.754784    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.434585   25.641017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:14  -4.23   +inf  -611.913643    3      1      
iter:   2  20:11:48  -4.42  -3.34  -611.928511    3      1      
iter:   3  20:14:24  -4.56  -2.82  -611.925094    2      1      
iter:   4  20:17:00  -4.84  -3.00  -611.910073    3      1      
iter:   5  20:19:36  -5.14  -3.39  -611.911845    3      1      
iter:   6  20:22:11  -5.50  -3.52  -611.910241    2      1      
iter:   7  20:24:47  -5.89  -3.94  -611.909945    2      1      
iter:   8  20:27:22  -6.19  -4.10  -611.909591    2      1      
iter:   9  20:29:58  -6.56  -4.32  -611.909837    2      1      
iter:  10  20:32:33  -6.51  -4.16  -611.909752    2      1      
iter:  11  20:35:09  -6.12  -4.33  -611.909446    2      1      
iter:  12  20:37:45  -6.45  -4.52  -611.909679    2      1      
iter:  13  20:40:20  -6.68  -4.53  -611.909538    2      1      
iter:  14  20:42:56  -7.08  -4.93  -611.909485    2      1      
iter:  15  20:45:31  -7.49  -4.70  -611.909579    2      1      

Converged after 15 iterations.

Dipole moment: (-55.728951, -34.820792, -0.363248) |e|*Ang

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

Kinetic:       +572.950907
Potential:     -663.924657
External:        +0.000000
XC:            -547.291700
Entropy (-ST):   -1.639090
Local:          +27.175417
--------------------------
Free energy:   -612.729124
Extrapolated:  -611.909579

Fermi level: -5.50345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.59129    0.15700
  0   310     -5.55268    0.13792
  0   311     -5.53688    0.12951
  0   312     -5.50234    0.11049

  1   309     -5.71844    0.39807
  1   310     -5.68730    0.38345
  1   311     -5.66173    0.36871
  1   312     -5.62473    0.34257



Forces in eV/Ang:
  0 O     0.00000   -0.00473    0.08821
  1 Re   -0.00000    0.13675   -2.95817
  2 Re    0.00000   -0.02471    1.95847
  3 O     3.38277    0.00197   -0.49450
  4 O    -3.38277    0.00197   -0.49450
  5 O     0.00000   -0.13657    3.51455
  6 O    -0.00000    0.10021   -3.03042
  7 Re    0.00000   -0.04113   -0.25529
  8 Re   -0.00000    0.34123   -0.94284
  9 O     3.44848   -0.06413   -0.16220
 10 O    -3.44848   -0.06413   -0.16220
 11 O    -0.00000    0.19680    2.74228
 12 O     0.00000   -0.03019   -0.15265
 13 Re   -0.00000    0.03548   -0.05228
 14 Re    0.00000   -0.03551   -0.03533
 15 O     0.02685    0.02251    0.00908
 16 O    -0.02685    0.02251    0.00908
 17 O     0.00000   -0.40987    0.03568
 18 O     0.00000   -0.01580    0.04878
 19 Re   -0.00000    0.00510    0.13768
 20 Re   -0.00000    2.37341    4.95638
 21 O     0.03024   -0.19839   -0.27765
 22 O    -0.03024   -0.19839   -0.27765
 23 O    -0.00000    0.12561   -0.19475
 24 O    -0.00000    0.02036    0.11030
 25 Re   -0.00000    0.00611   -3.00698
 26 Re    0.00000   -0.00593    2.06315
 27 O     3.38803   -0.04352   -0.45676
 28 O    -3.38803   -0.04352   -0.45676
 29 O    -0.00000    0.06709    3.52322
 30 O     0.00000   -0.03030   -3.06806
 31 Re    0.00000   -0.03631   -0.22921
 32 Re    0.00000   -0.22231   -1.09544
 33 O     3.58712   -0.04656   -0.26711
 34 O    -3.58712   -0.04656   -0.26711
 35 O     0.00000   -0.04943    2.96575
 36 O     0.00000   -0.01276   -0.08654
 37 Re   -0.00000    0.19240    0.31885
 38 Re    0.00000   -0.00660   -0.04057
 39 O     0.03235   -0.03068   -0.01536
 40 O    -0.03235   -0.03068   -0.01536
 41 O    -0.00000    0.12698   -0.63243
 42 O     0.00000    0.00520   -0.01524
 43 Re    0.00000   -0.34749    0.18719
 44 Re    0.00000   -0.66540   -0.55875
 45 O     0.85385    0.04360   -0.61380
 46 O    -0.85385    0.04360   -0.61380
 47 O     0.00000   -0.02254    0.07431
 48 O     0.00000   -0.01951    0.12990
 49 Re    0.00000   -0.10876   -2.95724
 50 Re   -0.00000    0.02823    1.95412
 51 O     3.38353    0.04343   -0.45647
 52 O    -3.38353    0.04343   -0.45647
 53 O     0.00000    0.00092    3.49116
 54 O     0.00000   -0.06870   -3.00646
 55 Re   -0.00000    0.06278   -0.16593
 56 Re    0.00000   -0.00904   -0.39059
 57 O     3.46126    0.09572   -0.15413
 58 O    -3.46126    0.09572   -0.15413
 59 O     0.00000   -0.10629    2.65987
 60 O     0.00000   -0.04251   -0.10033
 61 Re    0.00000   -0.14484    0.30438
 62 Re   -0.00000    0.03133    0.01267
 63 O    -0.01104   -0.00207   -0.04210
 64 O     0.01104   -0.00207   -0.04210
 65 O    -0.00000    0.03006    0.07235
 66 O     0.00000   -0.00645    0.00393
 67 Re   -0.00000    0.22414    0.10548
 68 Re    0.00000   -0.88736    0.09841
 69 O     0.43714    0.22877    0.06171
 70 O    -0.43714    0.22877    0.06171
 71 O     0.00000   -0.01431   -0.14260
 72 N    -0.00000    1.90756   -0.30228
 73 N     0.00000   -1.93146   -1.65735
 74 O     0.00000   -0.29077   -1.59889
 75 O     0.00000   -0.37779    0.76687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.131179   24.502916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.540003   24.583295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.708973   25.759931    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.437132   25.638726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:12  -3.70   +inf  -611.889158    3      1      
iter:   2  21:05:48  -3.84  -3.07  -612.041969    3      1      
iter:   3  21:08:25  -4.04  -2.44  -611.894487    2      1      
iter:   4  21:11:02  -4.48  -2.91  -611.887504    3      1      
iter:   5  21:13:37  -4.98  -3.34  -611.882555    2      1      
iter:   6  21:16:13  -5.37  -3.93  -611.882794    2      1      
iter:   7  21:18:50  -5.75  -4.29  -611.882693    2      1      
iter:   8  21:21:26  -5.93  -4.27  -611.882835    2      1      
iter:   9  21:24:02  -6.30  -4.28  -611.882924    2      1      
iter:  10  21:26:37  -6.36  -4.13  -611.882671    2      1      
iter:  11  21:29:12  -6.41  -4.28  -611.883170    2      1      
iter:  12  21:31:47  -6.68  -4.19  -611.882834    2      1      
iter:  13  21:34:23  -6.84  -4.75  -611.882849    2      1      
iter:  14  21:37:00  -7.10  -4.85  -611.882890    2      1      
iter:  15  21:39:37  -7.48  -4.81  -611.882874    2      1      

Converged after 15 iterations.

Dipole moment: (-55.728935, -34.820779, -0.357843) |e|*Ang

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

Kinetic:       +573.072466
Potential:     -664.009638
External:        +0.000000
XC:            -547.299509
Entropy (-ST):   -1.639876
Local:          +27.173745
--------------------------
Free energy:   -612.702812
Extrapolated:  -611.882874

Fermi level: -5.49862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58649    0.15701
  0   310     -5.54786    0.13793
  0   311     -5.53207    0.12952
  0   312     -5.49787    0.11070

  1   309     -5.71333    0.39796
  1   310     -5.68198    0.38320
  1   311     -5.65699    0.36877
  1   312     -5.61994    0.34261



Forces in eV/Ang:
  0 O     0.00000   -0.00480    0.08815
  1 Re   -0.00000    0.13687   -2.95902
  2 Re    0.00000   -0.02469    1.95727
  3 O     3.38247    0.00196   -0.49494
  4 O    -3.38247    0.00196   -0.49494
  5 O     0.00000   -0.13651    3.51394
  6 O    -0.00000    0.10010   -3.03171
  7 Re    0.00000   -0.04116   -0.25617
  8 Re   -0.00000    0.34078   -0.94378
  9 O     3.44863   -0.06405   -0.16239
 10 O    -3.44863   -0.06405   -0.16239
 11 O    -0.00000    0.19690    2.74221
 12 O     0.00000   -0.02981   -0.15136
 13 Re   -0.00000    0.03462   -0.05227
 14 Re    0.00000   -0.03552   -0.03431
 15 O     0.02671    0.02246    0.00918
 16 O    -0.02671    0.02246    0.00918
 17 O     0.00000   -0.41771    0.04847
 18 O     0.00000   -0.01600    0.04847
 19 Re   -0.00000    0.00495    0.13592
 20 Re   -0.00000    2.38125    4.95013
 21 O     0.03117   -0.19455   -0.27210
 22 O    -0.03117   -0.19455   -0.27210
 23 O    -0.00000    0.12579   -0.19211
 24 O    -0.00000    0.02037    0.11023
 25 Re   -0.00000    0.00611   -3.00769
 26 Re    0.00000   -0.00592    2.06194
 27 O     3.38773   -0.04352   -0.45718
 28 O    -3.38773   -0.04352   -0.45718
 29 O    -0.00000    0.06705    3.52250
 30 O     0.00000   -0.03034   -3.06932
 31 Re    0.00000   -0.03631   -0.22993
 32 Re    0.00000   -0.22207   -1.09659
 33 O     3.58716   -0.04662   -0.26722
 34 O    -3.58716   -0.04662   -0.26722
 35 O     0.00000   -0.04942    2.96572
 36 O     0.00000   -0.01378   -0.08494
 37 Re   -0.00000    0.19557    0.31698
 38 Re    0.00000   -0.00666   -0.04025
 39 O     0.03206   -0.03067   -0.01496
 40 O    -0.03206   -0.03067   -0.01496
 41 O    -0.00000    0.12771   -0.63198
 42 O     0.00000    0.00516   -0.01513
 43 Re    0.00000   -0.34786    0.18442
 44 Re    0.00000   -0.66597   -0.57253
 45 O     0.84889    0.03891   -0.60983
 46 O    -0.84889    0.03891   -0.60983
 47 O     0.00000   -0.02224    0.07645
 48 O     0.00000   -0.01945    0.12993
 49 Re    0.00000   -0.10878   -2.95802
 50 Re   -0.00000    0.02824    1.95293
 51 O     3.38324    0.04342   -0.45691
 52 O    -3.38324    0.04342   -0.45691
 53 O     0.00000    0.00073    3.49068
 54 O     0.00000   -0.06861   -3.00778
 55 Re   -0.00000    0.06276   -0.16668
 56 Re    0.00000   -0.00894   -0.39068
 57 O     3.46142    0.09559   -0.15426
 58 O    -3.46142    0.09559   -0.15426
 59 O     0.00000   -0.10629    2.65991
 60 O     0.00000   -0.04243   -0.10096
 61 Re    0.00000   -0.14434    0.30433
 62 Re   -0.00000    0.03131    0.01337
 63 O    -0.01102   -0.00209   -0.04182
 64 O     0.01102   -0.00209   -0.04182
 65 O    -0.00000    0.02926    0.07233
 66 O     0.00000   -0.00651    0.00363
 67 Re   -0.00000    0.22457    0.10369
 68 Re    0.00000   -0.87845    0.10159
 69 O     0.43687    0.22911    0.06217
 70 O    -0.43687    0.22911    0.06217
 71 O     0.00000   -0.01443   -0.14022
 72 N    -0.00000    1.86022   -0.44981
 73 N     0.00000   -1.97914   -1.73019
 74 O     0.00000   -0.30204   -1.57822
 75 O     0.00000   -0.33286    0.91761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.133998   24.502388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.546386   24.590569    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.707311   25.767921    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.445124   25.636338    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:15  -3.20   +inf  -611.876034    3      1      
iter:   2  21:51:50  -3.30  -2.76  -612.088290    3      1      
iter:   3  21:54:26  -3.52  -2.35  -611.955403    3      1      
iter:   4  21:57:02  -3.94  -2.46  -611.857482    3      1      
iter:   5  21:59:37  -4.70  -3.08  -611.845670    3      1      
iter:   6  22:02:12  -5.03  -3.93  -611.845483    2      1      
iter:   7  22:04:47  -5.19  -4.03  -611.845126    2      1      
iter:   8  22:07:23  -5.40  -3.89  -611.845442    2      1      
iter:   9  22:09:59  -5.70  -4.16  -611.845473    2      1      
iter:  10  22:12:35  -6.11  -4.20  -611.845250    2      1      
iter:  11  22:15:12  -6.20  -4.17  -611.845705    2      1      
iter:  12  22:17:49  -6.47  -4.36  -611.845593    2      1      
iter:  13  22:20:24  -6.64  -4.55  -611.845452    2      1      
iter:  14  22:22:59  -6.83  -4.52  -611.845688    2      1      
iter:  15  22:25:22  -7.06  -4.46  -611.845645    2      1      
iter:  16  22:27:48  -7.37  -4.55  -611.845474    2      1      
iter:  17  22:30:26  -7.42  -4.79  -611.845568    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728953, -34.821820, -0.353855) |e|*Ang

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

Kinetic:       +573.018614
Potential:     -663.950450
External:        +0.000000
XC:            -547.263229
Entropy (-ST):   -1.641098
Local:          +27.170046
--------------------------
Free energy:   -612.666117
Extrapolated:  -611.845568

Fermi level: -5.49441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58210    0.15693
  0   310     -5.54376    0.13799
  0   311     -5.52778    0.12948
  0   312     -5.49437    0.11109

  1   309     -5.70905    0.39793
  1   310     -5.67728    0.38294
  1   311     -5.65297    0.36889
  1   312     -5.61577    0.34264



Forces in eV/Ang:
  0 O     0.00000   -0.00480    0.08779
  1 Re   -0.00000    0.13687   -2.95741
  2 Re    0.00000   -0.02464    1.95961
  3 O     3.38285    0.00194   -0.49420
  4 O    -3.38285    0.00194   -0.49420
  5 O     0.00000   -0.13665    3.51513
  6 O    -0.00000    0.10009   -3.02925
  7 Re    0.00000   -0.04129   -0.25566
  8 Re   -0.00000    0.34017   -0.94310
  9 O     3.44827   -0.06409   -0.16207
 10 O    -3.44827   -0.06409   -0.16207
 11 O    -0.00000    0.19708    2.74148
 12 O     0.00000   -0.02854   -0.15026
 13 Re   -0.00000    0.03533   -0.05284
 14 Re    0.00000   -0.03533   -0.03400
 15 O     0.02659    0.02224    0.00835
 16 O    -0.02659    0.02224    0.00835
 17 O     0.00000   -0.43235    0.06355
 18 O     0.00000   -0.01609    0.04722
 19 Re   -0.00000    0.00510    0.13148
 20 Re   -0.00000    2.40114    4.92580
 21 O     0.03334   -0.18878   -0.26709
 22 O    -0.03334   -0.18878   -0.26709
 23 O    -0.00000    0.12606   -0.18965
 24 O    -0.00000    0.02033    0.10988
 25 Re   -0.00000    0.00618   -3.00584
 26 Re    0.00000   -0.00590    2.06416
 27 O     3.38812   -0.04351   -0.45644
 28 O    -3.38812   -0.04351   -0.45644
 29 O    -0.00000    0.06706    3.52349
 30 O     0.00000   -0.03041   -3.06692
 31 Re    0.00000   -0.03623   -0.22922
 32 Re    0.00000   -0.22155   -1.09623
 33 O     3.58678   -0.04671   -0.26690
 34 O    -3.58678   -0.04671   -0.26690
 35 O     0.00000   -0.04936    2.96523
 36 O     0.00000   -0.01570   -0.08358
 37 Re   -0.00000    0.20000    0.31349
 38 Re    0.00000   -0.00654   -0.04154
 39 O     0.03137   -0.03076   -0.01548
 40 O    -0.03137   -0.03076   -0.01548
 41 O    -0.00000    0.12804   -0.63145
 42 O     0.00000    0.00516   -0.01579
 43 Re    0.00000   -0.34747    0.17886
 44 Re    0.00000   -0.66846   -0.60662
 45 O     0.83958    0.03339   -0.60606
 46 O    -0.83958    0.03339   -0.60606
 47 O     0.00000   -0.02157    0.07697
 48 O     0.00000   -0.01942    0.12962
 49 Re    0.00000   -0.10867   -2.95629
 50 Re   -0.00000    0.02823    1.95522
 51 O     3.38360    0.04342   -0.45618
 52 O    -3.38360    0.04342   -0.45618
 53 O     0.00000    0.00050    3.49208
 54 O     0.00000   -0.06863   -3.00547
 55 Re   -0.00000    0.06273   -0.16605
 56 Re    0.00000   -0.00886   -0.38926
 57 O     3.46110    0.09554   -0.15387
 58 O    -3.46110    0.09554   -0.15387
 59 O     0.00000   -0.10633    2.65939
 60 O     0.00000   -0.04309   -0.10281
 61 Re    0.00000   -0.14380    0.30288
 62 Re   -0.00000    0.03105    0.01272
 63 O    -0.01086   -0.00195   -0.04240
 64 O     0.01086   -0.00195   -0.04240
 65 O    -0.00000    0.02829    0.07183
 66 O     0.00000   -0.00716    0.00233
 67 Re   -0.00000    0.22432    0.10019
 68 Re    0.00000   -0.86297    0.10081
 69 O     0.43648    0.22904    0.06014
 70 O    -0.43648    0.22904    0.06014
 71 O     0.00000   -0.01495   -0.13816
 72 N    -0.00000    1.80338   -0.45130
 73 N     0.00000   -2.01142   -1.70063
 74 O     0.00000   -0.28237   -1.55221
 75 O     0.00000   -0.32224    0.99238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.135964   24.501939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.555089   24.601082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.706329   25.779044    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.456913   25.633270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:35  -2.94   +inf  -611.807954    3      1      
iter:   2  22:48:10  -3.47  -3.08  -611.901325    3      1      
iter:   3  22:50:46  -3.59  -2.48  -611.940939    3      1      
iter:   4  22:53:20  -3.99  -2.46  -611.799258    2      1      
iter:   5  22:55:54  -4.42  -3.19  -611.789508    3      1      
iter:   6  22:58:29  -4.84  -3.69  -611.789243    2      1      
iter:   7  23:01:05  -5.02  -3.79  -611.788904    2      1      
iter:   8  23:03:42  -5.20  -3.74  -611.789164    2      1      
iter:   9  23:06:20  -5.45  -4.20  -611.789080    2      1      
iter:  10  23:08:56  -5.80  -4.04  -611.789393    2      1      
iter:  11  23:11:32  -5.92  -4.03  -611.789641    2      1      
iter:  12  23:14:07  -6.29  -4.25  -611.789282    2      1      
iter:  13  23:16:41  -6.45  -4.32  -611.789463    2      1      
iter:  14  23:19:15  -6.56  -4.63  -611.789471    2      1      
iter:  15  23:21:50  -6.80  -4.61  -611.789296    2      1      
iter:  16  23:24:25  -7.14  -4.47  -611.789449    2      1      
iter:  17  23:27:00  -7.28  -4.64  -611.789489    2      1      
iter:  18  23:29:35  -7.49  -4.58  -611.789310    2      1      

Converged after 18 iterations.

Dipole moment: (-55.729014, -34.824485, -0.349847) |e|*Ang

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

Kinetic:       +572.864764
Potential:     -663.805930
External:        +0.000000
XC:            -547.196206
Entropy (-ST):   -1.643190
Local:          +27.169657
--------------------------
Free energy:   -612.610905
Extrapolated:  -611.789310

Fermi level: -5.49047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.57838    0.15703
  0   310     -5.53930    0.13771
  0   311     -5.52413    0.12964
  0   312     -5.49125    0.11155

  1   309     -5.70496    0.39786
  1   310     -5.67213    0.38229
  1   311     -5.64912    0.36895
  1   312     -5.61177    0.34259



Forces in eV/Ang:
  0 O     0.00000   -0.00473    0.08673
  1 Re   -0.00000    0.13724   -2.95656
  2 Re    0.00000   -0.02458    1.96033
  3 O     3.38313    0.00192   -0.49380
  4 O    -3.38313    0.00192   -0.49380
  5 O     0.00000   -0.13685    3.51565
  6 O    -0.00000    0.10022   -3.02829
  7 Re    0.00000   -0.04149   -0.25519
  8 Re   -0.00000    0.33954   -0.94345
  9 O     3.44847   -0.06395   -0.16187
 10 O    -3.44847   -0.06395   -0.16187
 11 O    -0.00000    0.19721    2.74184
 12 O     0.00000   -0.02727   -0.14668
 13 Re   -0.00000    0.03495   -0.05199
 14 Re    0.00000   -0.03462   -0.03084
 15 O     0.02627    0.02196    0.00882
 16 O    -0.02627    0.02196    0.00882
 17 O     0.00000   -0.45100    0.08528
 18 O     0.00000   -0.01694    0.04824
 19 Re    0.00000    0.00377    0.12699
 20 Re   -0.00000    2.42089    4.88714
 21 O     0.03658   -0.18087   -0.25799
 22 O    -0.03658   -0.18087   -0.25799
 23 O    -0.00000    0.12674   -0.18669
 24 O    -0.00000    0.02036    0.10886
 25 Re   -0.00000    0.00614   -3.00470
 26 Re    0.00000   -0.00588    2.06483
 27 O     3.38839   -0.04350   -0.45600
 28 O    -3.38839   -0.04350   -0.45600
 29 O    -0.00000    0.06706    3.52383
 30 O     0.00000   -0.03060   -3.06590
 31 Re    0.00000   -0.03613   -0.22863
 32 Re    0.00000   -0.22117   -1.09692
 33 O     3.58686   -0.04680   -0.26659
 34 O    -3.58686   -0.04680   -0.26659
 35 O     0.00000   -0.04939    2.96584
 36 O     0.00000   -0.01793   -0.07967
 37 Re   -0.00000    0.20596    0.31069
 38 Re    0.00000   -0.00661   -0.03967
 39 O     0.03045   -0.03081   -0.01464
 40 O    -0.03045   -0.03081   -0.01464
 41 O    -0.00000    0.13267   -0.63185
 42 O     0.00000    0.00509   -0.01616
 43 Re    0.00000   -0.34646    0.17713
 44 Re    0.00000   -0.68627   -0.63964
 45 O     0.82610    0.02451   -0.59777
 46 O    -0.82610    0.02451   -0.59777
 47 O     0.00000   -0.02165    0.07749
 48 O     0.00000   -0.01949    0.12871
 49 Re    0.00000   -0.10878   -2.95536
 50 Re   -0.00000    0.02825    1.95602
 51 O     3.38387    0.04341   -0.45578
 52 O    -3.38387    0.04341   -0.45578
 53 O     0.00000    0.00031    3.49249
 54 O     0.00000   -0.06874   -3.00461
 55 Re   -0.00000    0.06272   -0.16560
 56 Re    0.00000   -0.00874   -0.38818
 57 O     3.46130    0.09529   -0.15356
 58 O    -3.46130    0.09529   -0.15356
 59 O     0.00000   -0.10620    2.66014
 60 O     0.00000   -0.04303   -0.10405
 61 Re    0.00000   -0.14343    0.30294
 62 Re   -0.00000    0.03039    0.01477
 63 O    -0.01072   -0.00191   -0.04159
 64 O     0.01072   -0.00191   -0.04159
 65 O    -0.00000    0.02786    0.07608
 66 O     0.00000   -0.00636    0.00262
 67 Re   -0.00000    0.22402    0.10062
 68 Re    0.00000   -0.84440    0.10160
 69 O     0.43389    0.22785    0.06157
 70 O    -0.43389    0.22785    0.06157
 71 O     0.00000   -0.01500   -0.13621
 72 N    -0.00000    1.81279   -0.42651
 73 N     0.00000   -2.10116   -1.70420
 74 O     0.00000   -0.27456   -1.52025
 75 O     0.00000   -0.35119    1.01045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.134888   24.501650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.555187   24.601171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.706035   25.779793    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.459920   25.633573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:42:15  -4.10   +inf  -611.873215    3      1      
iter:   2  23:44:51  -2.80  -2.59  -615.047228    3      1      
iter:   3  23:47:28  -3.09  -1.76  -611.798790    3      1      
iter:   4  23:50:03  -3.71  -2.96  -611.789287    3      1      
iter:   5  23:52:38  -4.47  -3.44  -611.785947    3      1      
iter:   6  23:55:14  -4.83  -4.04  -611.785447    2      1      
iter:   7  23:57:50  -5.14  -4.08  -611.785041    2      1      
iter:   8  00:00:25  -5.44  -4.05  -611.785268    2      1      
iter:   9  00:03:01  -5.83  -4.49  -611.785109    2      1      
iter:  10  00:05:39  -5.99  -4.29  -611.785462    2      1      
iter:  11  00:08:16  -6.21  -4.22  -611.785288    2      1      
iter:  12  00:10:51  -6.46  -4.55  -611.785197    2      1      
iter:  13  00:13:27  -6.61  -4.66  -611.785187    2      1      
iter:  14  00:16:02  -6.74  -4.74  -611.785338    2      1      
iter:  15  00:18:34  -7.08  -4.61  -611.785198    2      1      
iter:  16  00:21:03  -7.28  -4.93  -611.785269    2      1      
iter:  17  00:23:31  -7.50  -4.89  -611.785255    2      1      

Converged after 17 iterations.

Dipole moment: (-55.728998, -34.824960, -0.353520) |e|*Ang

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

Kinetic:       +572.683480
Potential:     -663.666337
External:        +0.000000
XC:            -547.143956
Entropy (-ST):   -1.643083
Local:          +27.163099
--------------------------
Free energy:   -612.606796
Extrapolated:  -611.785255

Fermi level: -5.49363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58130    0.15692
  0   310     -5.54275    0.13786
  0   311     -5.52707    0.12952
  0   312     -5.49454    0.11162

  1   309     -5.70806    0.39784
  1   310     -5.67551    0.38241
  1   311     -5.65233    0.36898
  1   312     -5.61507    0.34270



Forces in eV/Ang:
  0 O     0.00000   -0.00472    0.08783
  1 Re   -0.00000    0.13705   -2.95646
  2 Re    0.00000   -0.02453    1.96244
  3 O     3.38284    0.00190   -0.49345
  4 O    -3.38284    0.00190   -0.49345
  5 O     0.00000   -0.13686    3.51550
  6 O    -0.00000    0.10021   -3.02674
  7 Re    0.00000   -0.04151   -0.25495
  8 Re   -0.00000    0.33934   -0.94337
  9 O     3.44802   -0.06408   -0.16162
 10 O    -3.44802   -0.06408   -0.16162
 11 O    -0.00000    0.19722    2.74052
 12 O     0.00000   -0.02699   -0.14738
 13 Re   -0.00000    0.03464   -0.05348
 14 Re    0.00000   -0.03477   -0.03243
 15 O     0.02619    0.02195    0.00838
 16 O    -0.02619    0.02195    0.00838
 17 O     0.00000   -0.45078    0.08634
 18 O     0.00000   -0.01644    0.04770
 19 Re    0.00000    0.00385    0.12667
 20 Re   -0.00000    2.42430    4.86696
 21 O     0.03694   -0.18184   -0.25952
 22 O    -0.03694   -0.18184   -0.25952
 23 O    -0.00000    0.12629   -0.18848
 24 O    -0.00000    0.02031    0.10996
 25 Re   -0.00000    0.00613   -3.00467
 26 Re    0.00000   -0.00591    2.06690
 27 O     3.38806   -0.04351   -0.45565
 28 O    -3.38806   -0.04351   -0.45565
 29 O    -0.00000    0.06704    3.52371
 30 O     0.00000   -0.03052   -3.06437
 31 Re    0.00000   -0.03617   -0.22845
 32 Re    0.00000   -0.22100   -1.09685
 33 O     3.58642   -0.04677   -0.26635
 34 O    -3.58642   -0.04677   -0.26635
 35 O     0.00000   -0.04937    2.96447
 36 O     0.00000   -0.01856   -0.08025
 37 Re   -0.00000    0.20624    0.30883
 38 Re    0.00000   -0.00647   -0.04133
 39 O     0.03017   -0.03067   -0.01474
 40 O    -0.03017   -0.03067   -0.01474
 41 O    -0.00000    0.13644   -0.63289
 42 O     0.00000    0.00497   -0.01599
 43 Re    0.00000   -0.34644    0.17492
 44 Re    0.00000   -0.69879   -0.65233
 45 O     0.82666    0.02520   -0.60101
 46 O    -0.82666    0.02520   -0.60101
 47 O     0.00000   -0.02177    0.07491
 48 O     0.00000   -0.01947    0.12974
 49 Re    0.00000   -0.10860   -2.95531
 50 Re   -0.00000    0.02823    1.95808
 51 O     3.38355    0.04344   -0.45542
 52 O    -3.38355    0.04344   -0.45542
 53 O     0.00000    0.00039    3.49247
 54 O     0.00000   -0.06877   -3.00309
 55 Re   -0.00000    0.06280   -0.16546
 56 Re    0.00000   -0.00869   -0.38830
 57 O     3.46090    0.09542   -0.15337
 58 O    -3.46090    0.09542   -0.15337
 59 O     0.00000   -0.10618    2.65877
 60 O     0.00000   -0.04233   -0.10519
 61 Re    0.00000   -0.14433    0.30194
 62 Re   -0.00000    0.03040    0.01378
 63 O    -0.01096   -0.00205   -0.04174
 64 O     0.01096   -0.00205   -0.04174
 65 O    -0.00000    0.02715    0.07478
 66 O     0.00000   -0.00722    0.00212
 67 Re   -0.00000    0.22431    0.10014
 68 Re    0.00000   -0.84607    0.10131
 69 O     0.43340    0.22642    0.06124
 70 O    -0.43340    0.22642    0.06124
 71 O     0.00000   -0.01401   -0.13791
 72 N    -0.00000    1.91336   -0.30303
 73 N     0.00000   -2.08471   -1.66212
 74 O     0.00000   -0.28474   -1.57872
 75 O     0.00000   -0.37945    0.85805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.131890   24.500441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.559261   24.605716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.709114   25.785612    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.468648   25.630342    ( 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  00:29:09  -3.29   +inf  -611.769402    3      1      
iter:   2  00:31:43  -3.45  -3.00  -612.175131    4      1      
iter:   3  00:34:18  -3.53  -2.18  -611.825350    3      1      
iter:   4  00:36:53  -4.06  -2.61  -611.758679    3      1      
iter:   5  00:39:28  -4.58  -3.15  -611.746856    3      1      
iter:   6  00:42:04  -5.09  -3.81  -611.746606    2      1      
iter:   7  00:44:40  -5.41  -3.86  -611.746376    2      1      
iter:   8  00:47:17  -5.58  -3.85  -611.746429    2      1      
iter:   9  00:49:52  -5.71  -4.22  -611.746398    2      1      
iter:  10  00:52:16  -6.00  -4.13  -611.746588    2      1      
iter:  11  00:54:43  -6.09  -4.07  -611.746673    2      1      
iter:  12  00:57:19  -6.47  -4.51  -611.746472    2      1      
iter:  13  00:59:56  -6.55  -4.35  -611.746794    2      1      
iter:  14  01:02:31  -6.74  -4.45  -611.746519    2      1      
iter:  15  01:05:09  -6.94  -4.58  -611.746664    2      1      
iter:  16  01:07:47  -7.30  -4.82  -611.746610    2      1      
iter:  17  01:10:23  -7.58  -5.05  -611.746632    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729109, -34.824503, -0.356806) |e|*Ang

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

Kinetic:       +572.491919
Potential:     -663.508961
External:        +0.000000
XC:            -547.073230
Entropy (-ST):   -1.643914
Local:          +27.165597
--------------------------
Free energy:   -612.568589
Extrapolated:  -611.746632

Fermi level: -5.49708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58475    0.15692
  0   310     -5.54612    0.13782
  0   311     -5.53051    0.12951
  0   312     -5.49837    0.11183

  1   309     -5.71139    0.39779
  1   310     -5.67861    0.38222
  1   311     -5.65578    0.36897
  1   312     -5.61867    0.34282



Forces in eV/Ang:
  0 O     0.00000   -0.00472    0.08773
  1 Re   -0.00000    0.13710   -2.95693
  2 Re    0.00000   -0.02449    1.95994
  3 O     3.38290    0.00190   -0.49409
  4 O    -3.38290    0.00190   -0.49409
  5 O     0.00000   -0.13675    3.51534
  6 O    -0.00000    0.10013   -3.02851
  7 Re    0.00000   -0.04154   -0.25552
  8 Re   -0.00000    0.33895   -0.94420
  9 O     3.44813   -0.06402   -0.16197
 10 O    -3.44813   -0.06402   -0.16197
 11 O    -0.00000    0.19730    2.74087
 12 O     0.00000   -0.02602   -0.14552
 13 Re   -0.00000    0.03286   -0.05327
 14 Re    0.00000   -0.03465   -0.03203
 15 O     0.02597    0.02195    0.00818
 16 O    -0.02597    0.02195    0.00818
 17 O     0.00000   -0.45633    0.09720
 18 O     0.00000   -0.01667    0.04754
 19 Re    0.00000    0.00336    0.12684
 20 Re   -0.00000    2.43006    4.85248
 21 O     0.03747   -0.17763   -0.25579
 22 O    -0.03747   -0.17763   -0.25579
 23 O    -0.00000    0.12675   -0.18863
 24 O    -0.00000    0.02033    0.10990
 25 Re   -0.00000    0.00604   -3.00502
 26 Re    0.00000   -0.00587    2.06439
 27 O     3.38814   -0.04350   -0.45629
 28 O    -3.38814   -0.04350   -0.45629
 29 O    -0.00000    0.06705    3.52344
 30 O     0.00000   -0.03057   -3.06613
 31 Re    0.00000   -0.03620   -0.22891
 32 Re    0.00000   -0.22074   -1.09751
 33 O     3.58649   -0.04678   -0.26665
 34 O    -3.58649   -0.04678   -0.26665
 35 O     0.00000   -0.04934    2.96462
 36 O     0.00000   -0.01934   -0.07885
 37 Re   -0.00000    0.20825    0.30773
 38 Re    0.00000   -0.00661   -0.04106
 39 O     0.02985   -0.03071   -0.01490
 40 O    -0.02985   -0.03071   -0.01490
 41 O    -0.00000    0.14707   -0.64231
 42 O     0.00000    0.00509   -0.01620
 43 Re    0.00000   -0.34414    0.17488
 44 Re    0.00000   -0.75528   -0.71770
 45 O     0.82027    0.01933   -0.59959
 46 O    -0.82027    0.01933   -0.59959
 47 O     0.00000   -0.02119    0.07377
 48 O     0.00000   -0.01949    0.12975
 49 Re    0.00000   -0.10857   -2.95575
 50 Re   -0.00000    0.02818    1.95562
 51 O     3.38362    0.04342   -0.45606
 52 O    -3.38362    0.04342   -0.45606
 53 O     0.00000    0.00025    3.49234
 54 O     0.00000   -0.06872   -3.00490
 55 Re   -0.00000    0.06283   -0.16603
 56 Re    0.00000   -0.00860   -0.38778
 57 O     3.46099    0.09531   -0.15363
 58 O    -3.46099    0.09531   -0.15363
 59 O     0.00000   -0.10626    2.65910
 60 O     0.00000   -0.04120   -0.10626
 61 Re    0.00000   -0.14599    0.30098
 62 Re   -0.00000    0.03025    0.01404
 63 O    -0.01061   -0.00193   -0.04212
 64 O     0.01061   -0.00193   -0.04212
 65 O    -0.00000    0.02732    0.07607
 66 O     0.00000   -0.00753    0.00159
 67 Re   -0.00000    0.22314    0.10264
 68 Re    0.00000   -0.83484    0.10507
 69 O     0.43115    0.22324    0.06625
 70 O    -0.43115    0.22324    0.06625
 71 O     0.00000   -0.01439   -0.13839
 72 N    -0.00000    2.04092   -0.18016
 73 N     0.00000   -2.12863   -1.58856
 74 O     0.00000   -0.30654   -1.67816
 75 O     0.00000   -0.46014    0.75884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.127500   24.498712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.561607   24.608333    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.715512   25.787550    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.474314   25.625402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:40  -3.40   +inf  -611.720083    3      1      
iter:   2  01:33:14  -3.57  -3.07  -612.093791    3      1      
iter:   3  01:35:48  -3.90  -2.25  -611.719842    3      1      
iter:   4  01:38:23  -4.40  -3.47  -611.717870    3      1      
iter:   5  01:40:58  -4.71  -3.72  -611.716690    2      1      
iter:   6  01:43:35  -5.02  -4.22  -611.716738    2      1      
iter:   7  01:46:11  -5.30  -4.34  -611.716537    2      1      
iter:   8  01:48:47  -5.65  -4.35  -611.716534    2      1      
iter:   9  01:51:22  -5.95  -4.29  -611.716961    2      1      
iter:  10  01:53:57  -6.16  -4.28  -611.716493    2      1      
iter:  11  01:56:32  -6.43  -4.31  -611.716631    2      1      
iter:  12  01:59:06  -6.75  -4.36  -611.716763    2      1      
iter:  13  02:01:41  -7.02  -4.64  -611.716661    2      1      
iter:  14  02:04:16  -7.16  -4.91  -611.716678    2      1      
iter:  15  02:06:51  -7.34  -4.94  -611.716739    2      1      
iter:  16  02:09:26  -7.54  -4.72  -611.716604    2      1      

Converged after 16 iterations.

Dipole moment: (-55.729182, -34.825363, -0.356664) |e|*Ang

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

Kinetic:       +572.782995
Potential:     -663.738574
External:        +0.000000
XC:            -547.104185
Entropy (-ST):   -1.644494
Local:          +27.165406
--------------------------
Free energy:   -612.538851
Extrapolated:  -611.716604

Fermi level: -5.49695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58482    0.15701
  0   310     -5.54566    0.13765
  0   311     -5.53054    0.12960
  0   312     -5.49828    0.11185

  1   309     -5.71136    0.39783
  1   310     -5.67816    0.38205
  1   311     -5.65552    0.36890
  1   312     -5.61855    0.34282



Forces in eV/Ang:
  0 O     0.00000   -0.00471    0.08729
  1 Re   -0.00000    0.13727   -2.95692
  2 Re    0.00000   -0.02451    1.96023
  3 O     3.38314    0.00190   -0.49382
  4 O    -3.38314    0.00190   -0.49382
  5 O     0.00000   -0.13670    3.51540
  6 O    -0.00000    0.10015   -3.02790
  7 Re    0.00000   -0.04148   -0.25489
  8 Re   -0.00000    0.33889   -0.94406
  9 O     3.44813   -0.06398   -0.16201
 10 O    -3.44813   -0.06398   -0.16201
 11 O    -0.00000    0.19731    2.74166
 12 O     0.00000   -0.02566   -0.14353
 13 Re   -0.00000    0.03128   -0.05215
 14 Re    0.00000   -0.03438   -0.03060
 15 O     0.02592    0.02197    0.00846
 16 O    -0.02592    0.02197    0.00846
 17 O     0.00000   -0.45574    0.10278
 18 O     0.00000   -0.01727    0.04848
 19 Re    0.00000    0.00248    0.12679
 20 Re   -0.00000    2.42689    4.83950
 21 O     0.03732   -0.17536   -0.25301
 22 O    -0.03732   -0.17536   -0.25301
 23 O    -0.00000    0.12693   -0.18765
 24 O    -0.00000    0.02036    0.10952
 25 Re   -0.00000    0.00590   -3.00489
 26 Re    0.00000   -0.00586    2.06464
 27 O     3.38836   -0.04350   -0.45604
 28 O    -3.38836   -0.04350   -0.45604
 29 O    -0.00000    0.06716    3.52343
 30 O     0.00000   -0.03058   -3.06552
 31 Re    0.00000   -0.03618   -0.22815
 32 Re    0.00000   -0.22087   -1.09719
 33 O     3.58647   -0.04671   -0.26661
 34 O    -3.58647   -0.04671   -0.26661
 35 O     0.00000   -0.04937    2.96544
 36 O     0.00000   -0.01966   -0.07747
 37 Re   -0.00000    0.20979    0.30921
 38 Re    0.00000   -0.00663   -0.03935
 39 O     0.02953   -0.03072   -0.01494
 40 O    -0.02953   -0.03072   -0.01494
 41 O    -0.00000    0.15857   -0.65466
 42 O     0.00000    0.00517   -0.01606
 43 Re    0.00000   -0.34271    0.17365
 44 Re    0.00000   -0.81603   -0.80891
 45 O     0.81944    0.01412   -0.59899
 46 O    -0.81944    0.01412   -0.59899
 47 O     0.00000   -0.02150    0.07386
 48 O     0.00000   -0.01955    0.12942
 49 Re    0.00000   -0.10866   -2.95574
 50 Re   -0.00000    0.02820    1.95594
 51 O     3.38384    0.04341   -0.45579
 52 O    -3.38384    0.04341   -0.45579
 53 O     0.00000    0.00021    3.49236
 54 O     0.00000   -0.06875   -3.00430
 55 Re   -0.00000    0.06275   -0.16542
 56 Re    0.00000   -0.00840   -0.38697
 57 O     3.46095    0.09522   -0.15364
 58 O    -3.46095    0.09522   -0.15364
 59 O     0.00000   -0.10625    2.65984
 60 O     0.00000   -0.03928   -0.10621
 61 Re    0.00000   -0.14969    0.30200
 62 Re   -0.00000    0.02987    0.01558
 63 O    -0.01041   -0.00191   -0.04197
 64 O     0.01041   -0.00191   -0.04197
 65 O    -0.00000    0.02724    0.07830
 66 O     0.00000   -0.00716    0.00201
 67 Re   -0.00000    0.22315    0.10370
 68 Re    0.00000   -0.83042    0.10933
 69 O     0.42834    0.21973    0.07279
 70 O    -0.42834    0.21973    0.07279
 71 O     0.00000   -0.01374   -0.13812
 72 N    -0.00000    2.17815   -0.15509
 73 N     0.00000   -2.13148   -1.58646
 74 O     0.00000   -0.29466   -1.66950
 75 O     0.00000   -0.50123    0.83236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.119197   24.495592    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.570982   24.619514    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.731423   25.797881    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.486558   25.615668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:57  -2.62   +inf  -611.773112    3      1      
iter:   2  02:32:32  -2.50  -2.48  -616.951487    3      1      
iter:   3  02:35:07  -2.78  -1.66  -611.686785    3      1      
iter:   4  02:37:41  -3.40  -2.65  -611.643390    3      1      
iter:   5  02:40:15  -4.10  -3.03  -611.627174    3      1      
iter:   6  02:42:51  -4.39  -3.64  -611.626867    2      1      
iter:   7  02:45:26  -4.64  -3.61  -611.624724    2      1      
iter:   8  02:48:02  -4.80  -3.80  -611.624925    2      1      
iter:   9  02:50:38  -5.06  -3.94  -611.624279    2      1      
iter:  10  02:53:13  -5.40  -3.95  -611.624862    2      1      
iter:  11  02:55:49  -5.63  -3.94  -611.624545    2      1      
iter:  12  02:58:24  -5.90  -3.96  -611.624631    2      1      
iter:  13  03:00:59  -6.08  -4.19  -611.624290    2      1      
iter:  14  03:03:34  -6.06  -4.03  -611.625410    2      1      
iter:  15  03:06:09  -6.40  -3.89  -611.624694    2      1      
iter:  16  03:08:44  -6.58  -4.47  -611.624756    2      1      
iter:  17  03:11:20  -6.70  -4.41  -611.624735    2      1      
iter:  18  03:13:56  -6.83  -4.42  -611.624749    2      1      
iter:  19  03:16:33  -7.04  -4.37  -611.624617    2      1      
iter:  20  03:19:10  -7.26  -4.76  -611.624775    2      1      
iter:  21  03:21:47  -7.26  -4.48  -611.624569    2      1      
iter:  22  03:24:22  -7.47  -4.81  -611.624618    2      1      

Converged after 22 iterations.

Dipole moment: (-55.729139, -34.827557, -0.353513) |e|*Ang

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

Kinetic:       +573.111696
Potential:     -663.976298
External:        +0.000000
XC:            -547.099186
Entropy (-ST):   -1.646273
Local:          +27.162307
--------------------------
Free energy:   -612.447754
Extrapolated:  -611.624618

Fermi level: -5.49417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.58190    0.15695
  0   310     -5.54290    0.13766
  0   311     -5.52761    0.12952
  0   312     -5.49619    0.11224

  1   309     -5.70833    0.39773
  1   310     -5.67453    0.38160
  1   311     -5.65280    0.36894
  1   312     -5.61614    0.34312



Forces in eV/Ang:
  0 O     0.00000   -0.00474    0.08675
  1 Re   -0.00000    0.13739   -2.95738
  2 Re    0.00000   -0.02440    1.95798
  3 O     3.38364    0.00188   -0.49516
  4 O    -3.38364    0.00188   -0.49516
  5 O     0.00000   -0.13663    3.51546
  6 O    -0.00000    0.10011   -3.02763
  7 Re    0.00000   -0.04158   -0.25468
  8 Re   -0.00000    0.33783   -0.94544
  9 O     3.44805   -0.06398   -0.16161
 10 O    -3.44805   -0.06398   -0.16161
 11 O    -0.00000    0.19754    2.74111
 12 O     0.00000   -0.02334   -0.14030
 13 Re   -0.00000    0.02632   -0.05085
 14 Re    0.00000   -0.03425   -0.02968
 15 O     0.02539    0.02170    0.00864
 16 O    -0.02539    0.02170    0.00864
 17 O     0.00000   -0.46197    0.13263
 18 O     0.00000   -0.01782    0.04784
 19 Re    0.00000    0.00075    0.12143
 20 Re   -0.00000    2.42793    4.78044
 21 O     0.04071   -0.16802   -0.24719
 22 O    -0.04071   -0.16802   -0.24719
 23 O    -0.00000    0.12751   -0.18469
 24 O    -0.00000    0.02038    0.10909
 25 Re   -0.00000    0.00563   -3.00508
 26 Re    0.00000   -0.00585    2.06246
 27 O     3.38885   -0.04349   -0.45734
 28 O    -3.38885   -0.04349   -0.45734
 29 O    -0.00000    0.06736    3.52307
 30 O     0.00000   -0.03057   -3.06508
 31 Re    0.00000   -0.03617   -0.22791
 32 Re    0.00000   -0.22034   -1.09851
 33 O     3.58623   -0.04667   -0.26615
 34 O    -3.58623   -0.04667   -0.26615
 35 O     0.00000   -0.04938    2.96508
 36 O     0.00000   -0.02190   -0.07534
 37 Re   -0.00000    0.21610    0.30572
 38 Re    0.00000   -0.00681   -0.04039
 39 O     0.02844   -0.03065   -0.01430
 40 O    -0.02844   -0.03065   -0.01430
 41 O    -0.00000    0.18193   -0.67770
 42 O     0.00000    0.00428   -0.01567
 43 Re    0.00000   -0.33987    0.16602
 44 Re    0.00000   -0.93970   -0.98435
 45 O     0.80937    0.00190   -0.59449
 46 O    -0.80937    0.00190   -0.59449
 47 O     0.00000   -0.02045    0.07363
 48 O     0.00000   -0.01955    0.12914
 49 Re    0.00000   -0.10855   -2.95615
 50 Re   -0.00000    0.02815    1.95373
 51 O     3.38428    0.04340   -0.45708
 52 O    -3.38428    0.04340   -0.45708
 53 O     0.00000   -0.00008    3.49213
 54 O     0.00000   -0.06882   -3.00419
 55 Re   -0.00000    0.06284   -0.16539
 56 Re    0.00000   -0.00794   -0.38619
 57 O     3.46074    0.09508   -0.15311
 58 O    -3.46074    0.09508   -0.15311
 59 O     0.00000   -0.10630    2.65957
 60 O     0.00000   -0.03565   -0.10881
 61 Re    0.00000   -0.15559    0.30030
 62 Re   -0.00000    0.02959    0.01605
 63 O    -0.00975   -0.00169   -0.04163
 64 O     0.00975   -0.00169   -0.04163
 65 O    -0.00000    0.02602    0.08052
 66 O     0.00000   -0.00803    0.00078
 67 Re   -0.00000    0.22356    0.10286
 68 Re    0.00000   -0.81100    0.11305
 69 O     0.42471    0.21245    0.08259
 70 O    -0.42471    0.21245    0.08259
 71 O     0.00000   -0.01360   -0.13634
 72 N    -0.00000    2.36383   -0.03542
 73 N     0.00000   -2.04736   -1.52185
 74 O     0.00000   -0.32170   -1.67225
 75 O     0.00000   -0.48550    0.98239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.121541   24.497330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.571471   24.619047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.732210   25.795799    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.484269   25.617140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:16  -4.09   +inf  -611.638886    3      1      
iter:   2  03:39:51  -4.18  -3.28  -611.693572    3      1      
iter:   3  03:42:25  -4.05  -2.70  -611.691896    3      1      
iter:   4  03:45:01  -4.42  -2.60  -611.636906    2      1      
iter:   5  03:47:36  -4.87  -3.31  -611.635818    3      1      
iter:   6  03:50:12  -5.55  -3.96  -611.635650    2      1      
iter:   7  03:52:47  -5.87  -4.12  -611.635707    2      1      
iter:   8  03:55:24  -6.03  -4.06  -611.635371    2      1      
iter:   9  03:57:59  -6.20  -4.52  -611.635452    2      1      
iter:  10  04:00:34  -6.40  -4.33  -611.635358    2      1      
iter:  11  04:03:09  -6.35  -4.26  -611.635195    2      1      
iter:  12  04:05:44  -6.83  -4.54  -611.635314    2      1      
iter:  13  04:08:18  -6.97  -4.86  -611.635300    2      1      
iter:  14  04:10:54  -7.21  -4.96  -611.635201    2      1      
iter:  15  04:13:15  -7.54  -4.69  -611.635288    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729205, -34.828919, -0.346909) |e|*Ang

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

Kinetic:       +573.243722
Potential:     -664.072072
External:        +0.000000
XC:            -547.151109
Entropy (-ST):   -1.646181
Local:          +27.167261
--------------------------
Free energy:   -612.458379
Extrapolated:  -611.635288

Fermi level: -5.48797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.57566    0.15693
  0   310     -5.53682    0.13772
  0   311     -5.52141    0.12952
  0   312     -5.48999    0.11223

  1   309     -5.70204    0.39769
  1   310     -5.66823    0.38154
  1   311     -5.64669    0.36899
  1   312     -5.60990    0.34309



Forces in eV/Ang:
  0 O     0.00000   -0.00469    0.08731
  1 Re   -0.00000    0.13742   -2.95707
  2 Re    0.00000   -0.02444    1.95829
  3 O     3.38292    0.00189   -0.49436
  4 O    -3.38292    0.00189   -0.49436
  5 O     0.00000   -0.13658    3.51474
  6 O    -0.00000    0.10011   -3.02887
  7 Re    0.00000   -0.04152   -0.25560
  8 Re   -0.00000    0.33781   -0.94596
  9 O     3.44802   -0.06401   -0.16224
 10 O    -3.44802   -0.06401   -0.16224
 11 O    -0.00000    0.19754    2.74054
 12 O     0.00000   -0.02395   -0.14050
 13 Re   -0.00000    0.02635   -0.05183
 14 Re    0.00000   -0.03459   -0.03040
 15 O     0.02541    0.02193    0.00830
 16 O    -0.02541    0.02193    0.00830
 17 O     0.00000   -0.46218    0.13209
 18 O     0.00000   -0.01775    0.04717
 19 Re    0.00000    0.00160    0.12232
 20 Re   -0.00000    2.42905    4.78003
 21 O     0.04023   -0.16849   -0.24295
 22 O    -0.04023   -0.16849   -0.24295
 23 O    -0.00000    0.12618   -0.18201
 24 O    -0.00000    0.02036    0.10967
 25 Re   -0.00000    0.00560   -3.00480
 26 Re    0.00000   -0.00585    2.06262
 27 O     3.38812   -0.04350   -0.45656
 28 O    -3.38812   -0.04350   -0.45656
 29 O    -0.00000    0.06722    3.52243
 30 O     0.00000   -0.03058   -3.06645
 31 Re    0.00000   -0.03621   -0.22876
 32 Re    0.00000   -0.22026   -1.09894
 33 O     3.58625   -0.04668   -0.26670
 34 O    -3.58625   -0.04668   -0.26670
 35 O     0.00000   -0.04939    2.96419
 36 O     0.00000   -0.02172   -0.07527
 37 Re   -0.00000    0.21549    0.30461
 38 Re    0.00000   -0.00685   -0.04046
 39 O     0.02861   -0.03064   -0.01453
 40 O    -0.02861   -0.03064   -0.01453
 41 O    -0.00000    0.17766   -0.66964
 42 O     0.00000    0.00464   -0.01614
 43 Re    0.00000   -0.34001    0.16396
 44 Re    0.00000   -0.91519   -0.89984
 45 O     0.81081    0.00455   -0.59195
 46 O    -0.81081    0.00455   -0.59195
 47 O     0.00000   -0.02046    0.07625
 48 O     0.00000   -0.01958    0.12960
 49 Re    0.00000   -0.10851   -2.95587
 50 Re   -0.00000    0.02819    1.95401
 51 O     3.38358    0.04340   -0.45631
 52 O    -3.38358    0.04340   -0.45631
 53 O     0.00000   -0.00003    3.49171
 54 O     0.00000   -0.06882   -3.00533
 55 Re   -0.00000    0.06281   -0.16626
 56 Re    0.00000   -0.00797   -0.38692
 57 O     3.46077    0.09511   -0.15370
 58 O    -3.46077    0.09511   -0.15370
 59 O     0.00000   -0.10634    2.65872
 60 O     0.00000   -0.03614   -0.10903
 61 Re    0.00000   -0.15370    0.30006
 62 Re   -0.00000    0.03004    0.01560
 63 O    -0.00996   -0.00193   -0.04187
 64 O     0.00996   -0.00193   -0.04187
 65 O    -0.00000    0.02585    0.07765
 66 O     0.00000   -0.00785    0.00055
 67 Re   -0.00000    0.22319    0.10087
 68 Re    0.00000   -0.81264    0.11586
 69 O     0.42604    0.21448    0.08266
 70 O    -0.42604    0.21448    0.08266
 71 O     0.00000   -0.01306   -0.13330
 72 N    -0.00000    2.26921   -0.25374
 73 N     0.00000   -2.04823   -1.65174
 74 O     0.00000   -0.30034   -1.55753
 75 O     0.00000   -0.42371    1.09443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.123346   24.500629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.587972   24.633045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.746899   25.807157    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.494471   25.614816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:31  -2.69   +inf  -611.616384    3      1      
iter:   2  04:28:06  -2.90  -2.69  -613.482462    3      1      
iter:   3  04:30:42  -3.20  -1.86  -611.603469    3      1      
iter:   4  04:33:17  -3.76  -2.68  -611.556551    3      1      
iter:   5  04:35:51  -4.51  -3.30  -611.551342    3      1      
iter:   6  04:38:26  -4.77  -3.73  -611.550645    2      1      
iter:   7  04:41:01  -4.87  -3.83  -611.549613    2      1      
iter:   8  04:43:38  -5.04  -3.80  -611.549740    2      1      
iter:   9  04:46:16  -5.14  -4.02  -611.550989    2      1      
iter:  10  04:48:53  -5.72  -3.77  -611.549626    2      1      
iter:  11  04:51:28  -5.69  -3.92  -611.550293    2      1      
iter:  12  04:54:03  -5.98  -4.11  -611.550128    2      1      
iter:  13  04:56:37  -6.07  -4.03  -611.549978    2      1      
iter:  14  04:59:11  -6.17  -4.31  -611.550214    2      1      
iter:  15  05:01:46  -6.49  -4.37  -611.550217    2      1      
iter:  16  05:04:22  -6.87  -4.36  -611.549830    2      1      
iter:  17  05:06:58  -6.82  -4.28  -611.550179    2      1      
iter:  18  05:09:33  -6.82  -4.44  -611.549964    2      1      
iter:  19  05:12:09  -6.94  -4.42  -611.550000    2      1      
iter:  20  05:14:44  -7.23  -4.71  -611.550078    2      1      
iter:  21  05:17:20  -7.41  -4.85  -611.550004    2      1      

Converged after 21 iterations.

Dipole moment: (-55.729181, -34.831306, -0.329911) |e|*Ang

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

Kinetic:       +573.345175
Potential:     -664.100655
External:        +0.000000
XC:            -547.136340
Entropy (-ST):   -1.649235
Local:          +27.166433
--------------------------
Free energy:   -612.374622
Extrapolated:  -611.550004

Fermi level: -5.47179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.55951    0.15694
  0   310     -5.52052    0.13766
  0   311     -5.50542    0.12962
  0   312     -5.47498    0.11288

  1   309     -5.68560    0.39758
  1   310     -5.65009    0.38047
  1   311     -5.63077    0.36915
  1   312     -5.59375    0.34311



Forces in eV/Ang:
  0 O     0.00000   -0.00470    0.08621
  1 Re   -0.00000    0.13787   -2.95589
  2 Re    0.00000   -0.02439    1.95879
  3 O     3.38355    0.00186   -0.49395
  4 O    -3.38355    0.00186   -0.49395
  5 O     0.00000   -0.13666    3.51514
  6 O    -0.00000    0.10007   -3.02722
  7 Re    0.00000   -0.04166   -0.25468
  8 Re   -0.00000    0.33649   -0.94594
  9 O     3.44792   -0.06389   -0.16168
 10 O    -3.44792   -0.06389   -0.16168
 11 O    -0.00000    0.19788    2.74097
 12 O     0.00000   -0.02124   -0.13534
 13 Re   -0.00000    0.02347   -0.05029
 14 Re    0.00000   -0.03413   -0.02795
 15 O     0.02516    0.02149    0.00834
 16 O    -0.02516    0.02149    0.00834
 17 O     0.00000   -0.48284    0.16780
 18 O     0.00000   -0.01817    0.04657
 19 Re    0.00000    0.00049    0.11210
 20 Re   -0.00000    2.44748    4.67282
 21 O     0.04611   -0.15698   -0.23406
 22 O    -0.04611   -0.15698   -0.23406
 23 O    -0.00000    0.12653   -0.17406
 24 O    -0.00000    0.02041    0.10868
 25 Re   -0.00000    0.00532   -3.00317
 26 Re    0.00000   -0.00578    2.06303
 27 O     3.38876   -0.04348   -0.45614
 28 O    -3.38876   -0.04348   -0.45614
 29 O    -0.00000    0.06732    3.52241
 30 O     0.00000   -0.03069   -3.06483
 31 Re    0.00000   -0.03614   -0.22738
 32 Re    0.00000   -0.21941   -1.09918
 33 O     3.58593   -0.04675   -0.26607
 34 O    -3.58593   -0.04675   -0.26607
 35 O     0.00000   -0.04942    2.96455
 36 O     0.00000   -0.02514   -0.07020
 37 Re   -0.00000    0.22165    0.29810
 38 Re    0.00000   -0.00695   -0.03972
 39 O     0.02731   -0.03060   -0.01384
 40 O    -0.02731   -0.03060   -0.01384
 41 O    -0.00000    0.18231   -0.65008
 42 O     0.00000    0.00399   -0.01628
 43 Re    0.00000   -0.33842    0.15064
 44 Re    0.00000   -0.92292   -0.82625
 45 O     0.79267   -0.00607   -0.58386
 46 O    -0.79267   -0.00607   -0.58386
 47 O     0.00000   -0.01941    0.08041
 48 O     0.00000   -0.01964    0.12883
 49 Re    0.00000   -0.10844   -2.95454
 50 Re   -0.00000    0.02821    1.95458
 51 O     3.38419    0.04338   -0.45590
 52 O    -3.38419    0.04338   -0.45590
 53 O     0.00000   -0.00052    3.49207
 54 O     0.00000   -0.06888   -3.00391
 55 Re   -0.00000    0.06278   -0.16528
 56 Re    0.00000   -0.00762   -0.38469
 57 O     3.46068    0.09479   -0.15302
 58 O    -3.46068    0.09479   -0.15302
 59 O     0.00000   -0.10636    2.65947
 60 O     0.00000   -0.03621   -0.11100
 61 Re    0.00000   -0.15149    0.29732
 62 Re   -0.00000    0.02957    0.01694
 63 O    -0.00972   -0.00176   -0.04137
 64 O     0.00972   -0.00176   -0.04137
 65 O    -0.00000    0.02631    0.08031
 66 O     0.00000   -0.00801   -0.00092
 67 Re   -0.00000    0.22337    0.09388
 68 Re    0.00000   -0.78723    0.11161
 69 O     0.42396    0.21192    0.08254
 70 O    -0.42396    0.21192    0.08254
 71 O     0.00000   -0.01422   -0.12673
 72 N    -0.00000    2.21863   -0.62500
 73 N     0.00000   -2.06734   -1.79789
 74 O     0.00000   -0.24546   -1.37033
 75 O     0.00000   -0.38828    1.34255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.123190   24.501223    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.594832   24.636106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.757052   25.811566    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.493329   25.615181    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:27:35  -3.32   +inf  -611.635240    3      1      
iter:   2  05:30:11  -2.68  -2.54  -615.693019    3      1      
iter:   3  05:32:47  -2.91  -1.71  -611.590725    3      1      
iter:   4  05:35:23  -3.59  -2.63  -611.540090    2      1      
iter:   5  05:37:58  -4.45  -3.03  -611.522155    3      1      
iter:   6  05:40:33  -4.87  -3.72  -611.522347    2      1      
iter:   7  05:43:09  -5.15  -3.87  -611.521086    2      1      
iter:   8  05:45:45  -5.27  -3.99  -611.521050    2      1      
iter:   9  05:48:20  -5.55  -4.27  -611.520753    2      1      
iter:  10  05:50:56  -5.83  -4.33  -611.520756    2      1      
iter:  11  05:53:31  -6.14  -4.38  -611.520727    2      1      
iter:  12  05:56:07  -6.30  -4.26  -611.521012    2      1      
iter:  13  05:58:42  -6.61  -4.28  -611.520569    2      1      
iter:  14  06:01:17  -6.66  -4.20  -611.520887    2      1      
iter:  15  06:03:52  -6.79  -4.64  -611.520842    2      1      
iter:  16  06:06:27  -7.03  -4.81  -611.520869    2      1      
iter:  17  06:09:03  -7.24  -4.82  -611.520904    2      1      
iter:  18  06:11:39  -7.34  -4.74  -611.520963    2      1      
iter:  19  06:14:16  -7.44  -4.58  -611.520671    2      1      

Converged after 19 iterations.

Dipole moment: (-55.729153, -34.825856, -0.331880) |e|*Ang

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

Kinetic:       +573.133918
Potential:     -663.917765
External:        +0.000000
XC:            -547.074684
Entropy (-ST):   -1.650405
Local:          +27.163062
--------------------------
Free energy:   -612.345874
Extrapolated:  -611.520671

Fermi level: -5.47266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56059    0.15704
  0   310     -5.52108    0.13750
  0   311     -5.50652    0.12975
  0   312     -5.47625    0.11311

  1   309     -5.68663    0.39765
  1   310     -5.65013    0.38002
  1   311     -5.63159    0.36912
  1   312     -5.59459    0.34309



Forces in eV/Ang:
  0 O     0.00000   -0.00470    0.08564
  1 Re   -0.00000    0.13836   -2.95442
  2 Re    0.00000   -0.02435    1.96582
  3 O     3.38377    0.00181   -0.49243
  4 O    -3.38377    0.00181   -0.49243
  5 O     0.00000   -0.13698    3.51685
  6 O    -0.00000    0.10038   -3.02180
  7 Re    0.00000   -0.04196   -0.25384
  8 Re   -0.00000    0.33650   -0.94560
  9 O     3.44780   -0.06395   -0.16104
 10 O    -3.44780   -0.06395   -0.16104
 11 O    -0.00000    0.19760    2.74033
 12 O     0.00000   -0.02059   -0.13315
 13 Re   -0.00000    0.02377   -0.05058
 14 Re    0.00000   -0.03384   -0.02539
 15 O     0.02473    0.02126    0.00901
 16 O    -0.02473    0.02126    0.00901
 17 O     0.00000   -0.48743    0.17195
 18 O     0.00000   -0.01907    0.04729
 19 Re    0.00000   -0.00083    0.11219
 20 Re   -0.00000    2.44838    4.64882
 21 O     0.04654   -0.15399   -0.22570
 22 O    -0.04654   -0.15399   -0.22570
 23 O    -0.00000    0.12568   -0.17479
 24 O    -0.00000    0.02040    0.10823
 25 Re   -0.00000    0.00520   -3.00150
 26 Re    0.00000   -0.00587    2.07004
 27 O     3.38893   -0.04351   -0.45456
 28 O    -3.38893   -0.04351   -0.45456
 29 O    -0.00000    0.06762    3.52415
 30 O     0.00000   -0.03083   -3.05936
 31 Re    0.00000   -0.03591   -0.22682
 32 Re    0.00000   -0.21974   -1.09919
 33 O     3.58569   -0.04667   -0.26534
 34 O    -3.58569   -0.04667   -0.26534
 35 O     0.00000   -0.04942    2.96460
 36 O     0.00000   -0.02615   -0.06833
 37 Re   -0.00000    0.22390    0.29699
 38 Re    0.00000   -0.00640   -0.03805
 39 O     0.02666   -0.03050   -0.01303
 40 O    -0.02666   -0.03050   -0.01303
 41 O    -0.00000    0.18291   -0.64974
 42 O     0.00000    0.00369   -0.01625
 43 Re    0.00000   -0.33834    0.15141
 44 Re    0.00000   -0.91068   -0.80845
 45 O     0.79106   -0.00800   -0.58124
 46 O    -0.79106   -0.00800   -0.58124
 47 O     0.00000   -0.02018    0.07878
 48 O     0.00000   -0.01966    0.12841
 49 Re    0.00000   -0.10874   -2.95297
 50 Re   -0.00000    0.02828    1.96150
 51 O     3.38441    0.04344   -0.45439
 52 O    -3.38441    0.04344   -0.45439
 53 O     0.00000   -0.00064    3.49338
 54 O     0.00000   -0.06905   -2.99850
 55 Re   -0.00000    0.06279   -0.16457
 56 Re    0.00000   -0.00734   -0.38410
 57 O     3.46054    0.09476   -0.15239
 58 O    -3.46054    0.09476   -0.15239
 59 O     0.00000   -0.10598    2.65938
 60 O     0.00000   -0.03612   -0.11158
 61 Re    0.00000   -0.15225    0.29804
 62 Re   -0.00000    0.02875    0.01925
 63 O    -0.01019   -0.00181   -0.04039
 64 O     0.01019   -0.00181   -0.04039
 65 O    -0.00000    0.02647    0.08224
 66 O     0.00000   -0.00689   -0.00064
 67 Re   -0.00000    0.22413    0.09369
 68 Re    0.00000   -0.78439    0.11973
 69 O     0.42183    0.21212    0.08396
 70 O    -0.42183    0.21212    0.08396
 71 O     0.00000   -0.01232   -0.12681
 72 N    -0.00000    2.22437   -0.68770
 73 N     0.00000   -2.11574   -1.68412
 74 O     0.00000   -0.36635   -1.54161
 75 O     0.00000   -0.35670    1.36759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.122313   24.499979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.600688   24.636609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.768113   25.812354    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.481293   25.621627    ( 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  06:32:15  -2.94   +inf  -612.056500    3      1      
iter:   2  06:34:51  -1.91  -2.17  -632.792839    4      1      
iter:   3  06:37:25  -2.31  -1.38  -611.541460    4      1      
iter:   4  06:40:00  -2.95  -2.79  -611.522274    3      1      
iter:   5  06:42:35  -3.50  -3.25  -611.516831    3      1      
iter:   6  06:45:11  -3.83  -3.40  -611.516012    2      1      
iter:   7  06:47:47  -4.14  -3.40  -611.513680    3      1      
iter:   8  06:50:24  -4.42  -3.62  -611.513599    2      1      
iter:   9  06:53:00  -4.84  -3.89  -611.512803    2      1      
iter:  10  06:55:35  -4.98  -3.57  -611.513903    2      1      
iter:  11  06:58:10  -5.32  -3.91  -611.512823    2      1      
iter:  12  07:00:46  -5.44  -3.82  -611.513063    2      1      
iter:  13  07:03:21  -5.56  -4.08  -611.512950    2      1      
iter:  14  07:05:56  -5.88  -4.17  -611.513129    2      1      
iter:  15  07:08:31  -6.08  -4.23  -611.512989    2      1      
iter:  16  07:11:07  -6.08  -4.43  -611.513500    2      1      
iter:  17  07:13:43  -6.59  -4.11  -611.513041    2      1      
iter:  18  07:16:19  -6.70  -4.62  -611.513199    2      1      
iter:  19  07:18:54  -6.86  -4.59  -611.513188    2      1      
iter:  20  07:21:31  -7.00  -4.62  -611.513236    2      1      
iter:  21  07:24:06  -7.30  -4.62  -611.513152    2      1      
iter:  22  07:26:43  -7.38  -4.90  -611.513231    2      1      
iter:  23  07:29:18  -7.39  -4.69  -611.513098    2      1      
iter:  24  07:31:46  -7.74  -4.91  -611.513170    2      1      

Converged after 24 iterations.

Dipole moment: (-55.729322, -34.823277, -0.336943) |e|*Ang

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

Kinetic:       +572.646410
Potential:     -663.527744
External:        +0.000000
XC:            -546.968260
Entropy (-ST):   -1.650278
Local:          +27.161562
--------------------------
Free energy:   -612.338309
Extrapolated:  -611.513170

Fermi level: -5.47890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56647    0.15687
  0   310     -5.52794    0.13782
  0   311     -5.51243    0.12957
  0   312     -5.48303    0.11340

  1   309     -5.69236    0.39743
  1   310     -5.65601    0.37982
  1   311     -5.63807    0.36927
  1   312     -5.60136    0.34350



Forces in eV/Ang:
  0 O     0.00000   -0.00468    0.08593
  1 Re   -0.00000    0.13836   -2.95666
  2 Re    0.00000   -0.02431    1.95561
  3 O     3.38362    0.00185   -0.49504
  4 O    -3.38362    0.00185   -0.49504
  5 O     0.00000   -0.13675    3.51586
  6 O    -0.00000    0.09993   -3.02815
  7 Re    0.00000   -0.04180   -0.25557
  8 Re   -0.00000    0.33574   -0.94678
  9 O     3.44764   -0.06393   -0.16174
 10 O    -3.44764   -0.06393   -0.16174
 11 O    -0.00000    0.19810    2.74023
 12 O     0.00000   -0.02107   -0.13405
 13 Re   -0.00000    0.02300   -0.05270
 14 Re    0.00000   -0.03391   -0.02839
 15 O     0.02494    0.02134    0.00774
 16 O    -0.02494    0.02134    0.00774
 17 O     0.00000   -0.49048    0.17479
 18 O     0.00000   -0.01770    0.04640
 19 Re    0.00000    0.00039    0.11278
 20 Re   -0.00000    2.46170    4.62041
 21 O     0.04796   -0.15127   -0.22409
 22 O    -0.04796   -0.15127   -0.22409
 23 O    -0.00000    0.12688   -0.17746
 24 O    -0.00000    0.02047    0.10859
 25 Re   -0.00000    0.00485   -3.00378
 26 Re    0.00000   -0.00576    2.05968
 27 O     3.38883   -0.04346   -0.45726
 28 O    -3.38883   -0.04346   -0.45726
 29 O    -0.00000    0.06760    3.52253
 30 O     0.00000   -0.03072   -3.06554
 31 Re    0.00000   -0.03609   -0.22804
 32 Re    0.00000   -0.21933   -1.10042
 33 O     3.58559   -0.04668   -0.26618
 34 O    -3.58559   -0.04668   -0.26618
 35 O     0.00000   -0.04945    2.96361
 36 O     0.00000   -0.02600   -0.06866
 37 Re   -0.00000    0.22447    0.29329
 38 Re    0.00000   -0.00673   -0.04056
 39 O     0.02746   -0.03062   -0.01382
 40 O    -0.02746   -0.03062   -0.01382
 41 O    -0.00000    0.17359   -0.64665
 42 O     0.00000    0.00365   -0.01631
 43 Re    0.00000   -0.33658    0.15209
 44 Re    0.00000   -0.87528   -0.81648
 45 O     0.78682   -0.00904   -0.58473
 46 O    -0.78682   -0.00904   -0.58473
 47 O     0.00000   -0.01958    0.07620
 48 O     0.00000   -0.01973    0.12885
 49 Re    0.00000   -0.10833   -2.95516
 50 Re   -0.00000    0.02811    1.95134
 51 O     3.38424    0.04337   -0.45702
 52 O    -3.38424    0.04337   -0.45702
 53 O     0.00000   -0.00097    3.49243
 54 O     0.00000   -0.06881   -3.00485
 55 Re   -0.00000    0.06282   -0.16615
 56 Re    0.00000   -0.00713   -0.38458
 57 O     3.46031    0.09470   -0.15314
 58 O    -3.46031    0.09470   -0.15314
 59 O     0.00000   -0.10640    2.65903
 60 O     0.00000   -0.03747   -0.11182
 61 Re    0.00000   -0.14891    0.29288
 62 Re   -0.00000    0.02915    0.01705
 63 O    -0.00974   -0.00178   -0.04137
 64 O     0.00974   -0.00178   -0.04137
 65 O    -0.00000    0.02855    0.08062
 66 O     0.00000   -0.00852   -0.00225
 67 Re   -0.00000    0.22184    0.09554
 68 Re    0.00000   -0.77784    0.11858
 69 O     0.42211    0.21320    0.07828
 70 O    -0.42211    0.21320    0.07828
 71 O     0.00000   -0.01379   -0.12760
 72 N    -0.00000    2.27845   -0.30320
 73 N     0.00000   -2.06088   -1.63845
 74 O     0.00000   -0.39606   -1.59542
 75 O     0.00000   -0.44802    0.98070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.125324   24.500356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.601497   24.637530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.763795   25.814290    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.483391   25.621471    ( 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  07:37:10  -4.00   +inf  -611.514449    2      1      
iter:   2  07:39:44  -4.07  -3.29  -611.650663    3      1      
iter:   3  07:42:19  -4.40  -2.48  -611.516993    3      1      
iter:   4  07:44:54  -4.81  -3.50  -611.515577    2      1      
iter:   5  07:47:30  -5.10  -3.64  -611.513857    2      1      
iter:   6  07:50:06  -5.57  -4.36  -611.514012    2      1      
iter:   7  07:52:42  -5.82  -4.52  -611.513856    2      1      
iter:   8  07:55:17  -6.12  -4.46  -611.513882    2      1      
iter:   9  07:57:53  -6.31  -4.49  -611.514105    2      1      
iter:  10  08:00:28  -6.60  -4.62  -611.513925    2      1      
iter:  11  08:03:03  -6.79  -4.69  -611.513929    2      1      
iter:  12  08:05:40  -7.13  -4.52  -611.514060    2      1      
iter:  13  08:08:14  -7.47  -4.82  -611.514004    2      1      

Converged after 13 iterations.

Dipole moment: (-55.729333, -34.822341, -0.336206) |e|*Ang

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

Kinetic:       +572.628859
Potential:     -663.518515
External:        +0.000000
XC:            -546.962897
Entropy (-ST):   -1.650593
Local:          +27.163845
--------------------------
Free energy:   -612.339301
Extrapolated:  -611.514004

Fermi level: -5.47802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56565    0.15690
  0   310     -5.52698    0.13778
  0   311     -5.51159    0.12959
  0   312     -5.48225    0.11346

  1   309     -5.69138    0.39739
  1   310     -5.65498    0.37974
  1   311     -5.63725    0.36931
  1   312     -5.60040    0.34344



Forces in eV/Ang:
  0 O     0.00000   -0.00466    0.08628
  1 Re   -0.00000    0.13843   -2.95653
  2 Re    0.00000   -0.02428    1.95742
  3 O     3.38278    0.00184   -0.49436
  4 O    -3.38278    0.00184   -0.49436
  5 O     0.00000   -0.13679    3.51514
  6 O    -0.00000    0.09996   -3.02912
  7 Re    0.00000   -0.04182   -0.25591
  8 Re   -0.00000    0.33578   -0.94675
  9 O     3.44780   -0.06386   -0.16201
 10 O    -3.44780   -0.06386   -0.16201
 11 O    -0.00000    0.19804    2.74011
 12 O     0.00000   -0.02129   -0.13378
 13 Re   -0.00000    0.02380   -0.05278
 14 Re    0.00000   -0.03398   -0.02775
 15 O     0.02469    0.02140    0.00778
 16 O    -0.02469    0.02140    0.00778
 17 O     0.00000   -0.49511    0.17510
 18 O     0.00000   -0.01768    0.04680
 19 Re    0.00000    0.00007    0.11315
 20 Re   -0.00000    2.46732    4.61820
 21 O     0.04769   -0.15026   -0.22194
 22 O    -0.04769   -0.15026   -0.22194
 23 O    -0.00000    0.12718   -0.17677
 24 O    -0.00000    0.02045    0.10889
 25 Re   -0.00000    0.00497   -3.00362
 26 Re    0.00000   -0.00579    2.06155
 27 O     3.38797   -0.04347   -0.45654
 28 O    -3.38797   -0.04347   -0.45654
 29 O    -0.00000    0.06751    3.52193
 30 O     0.00000   -0.03080   -3.06660
 31 Re    0.00000   -0.03611   -0.22836
 32 Re    0.00000   -0.21929   -1.10047
 33 O     3.58565   -0.04675   -0.26634
 34 O    -3.58565   -0.04675   -0.26634
 35 O     0.00000   -0.04941    2.96345
 36 O     0.00000   -0.02622   -0.06788
 37 Re   -0.00000    0.22556    0.29293
 38 Re    0.00000   -0.00669   -0.03971
 39 O     0.02738   -0.03054   -0.01369
 40 O    -0.02738   -0.03054   -0.01369
 41 O    -0.00000    0.17059   -0.64276
 42 O     0.00000    0.00382   -0.01649
 43 Re    0.00000   -0.33707    0.15390
 44 Re    0.00000   -0.85978   -0.79885
 45 O     0.78443   -0.00882   -0.58079
 46 O    -0.78443   -0.00882   -0.58079
 47 O     0.00000   -0.01996    0.07770
 48 O     0.00000   -0.01973    0.12917
 49 Re    0.00000   -0.10843   -2.95502
 50 Re   -0.00000    0.02813    1.95316
 51 O     3.38341    0.04338   -0.45633
 52 O    -3.38341    0.04338   -0.45633
 53 O     0.00000   -0.00096    3.49194
 54 O     0.00000   -0.06877   -3.00578
 55 Re   -0.00000    0.06282   -0.16643
 56 Re    0.00000   -0.00724   -0.38442
 57 O     3.46049    0.09464   -0.15338
 58 O    -3.46049    0.09464   -0.15338
 59 O     0.00000   -0.10632    2.65896
 60 O     0.00000   -0.03823   -0.11193
 61 Re    0.00000   -0.14809    0.29424
 62 Re   -0.00000    0.02917    0.01761
 63 O    -0.00995   -0.00196   -0.04126
 64 O     0.00995   -0.00196   -0.04126
 65 O    -0.00000    0.02826    0.08091
 66 O     0.00000   -0.00807   -0.00173
 67 Re   -0.00000    0.22234    0.09541
 68 Re    0.00000   -0.77513    0.11710
 69 O     0.42222    0.21410    0.07683
 70 O    -0.42222    0.21410    0.07683
 71 O     0.00000   -0.01411   -0.12676
 72 N    -0.00000    2.20850   -0.38518
 73 N     0.00000   -2.06453   -1.61789
 74 O     0.00000   -0.37288   -1.62880
 75 O     0.00000   -0.40967    1.04274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.127631   24.499899    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.603325   24.639508    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.761404   25.815819    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.486211   25.621003    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:33:41  -4.11   +inf  -611.508965    2      1      
iter:   2  08:36:17  -4.16  -3.33  -611.627971    3      1      
iter:   3  08:38:52  -4.35  -2.52  -611.508285    3      1      
iter:   4  08:41:28  -5.09  -3.59  -611.509037    2      1      
iter:   5  08:44:03  -5.53  -3.89  -611.508749    2      1      
iter:   6  08:46:39  -5.90  -4.25  -611.508951    2      1      
iter:   7  08:49:14  -6.12  -4.47  -611.508940    2      1      
iter:   8  08:51:49  -6.23  -4.50  -611.508993    2      1      
iter:   9  08:54:25  -6.30  -4.39  -611.508719    2      1      
iter:  10  08:57:03  -6.79  -4.49  -611.508977    2      1      
iter:  11  08:59:39  -7.02  -4.56  -611.508840    2      1      
iter:  12  09:02:15  -7.33  -4.84  -611.508844    2      1      
iter:  13  09:04:50  -7.46  -4.95  -611.508810    2      1      

Converged after 13 iterations.

Dipole moment: (-55.729335, -34.824427, -0.334152) |e|*Ang

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

Kinetic:       +572.704086
Potential:     -663.579123
External:        +0.000000
XC:            -546.973053
Entropy (-ST):   -1.651122
Local:          +27.164841
--------------------------
Free energy:   -612.334370
Extrapolated:  -611.508810

Fermi level: -5.47574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56343    0.15693
  0   310     -5.52451    0.13768
  0   311     -5.50949    0.12969
  0   312     -5.48020    0.11359

  1   309     -5.68922    0.39744
  1   310     -5.65235    0.37954
  1   311     -5.63495    0.36929
  1   312     -5.59797    0.34332



Forces in eV/Ang:
  0 O     0.00000   -0.00468    0.08611
  1 Re   -0.00000    0.13851   -2.95592
  2 Re    0.00000   -0.02430    1.95986
  3 O     3.38337    0.00183   -0.49372
  4 O    -3.38337    0.00183   -0.49372
  5 O     0.00000   -0.13688    3.51542
  6 O    -0.00000    0.10000   -3.02694
  7 Re    0.00000   -0.04189   -0.25525
  8 Re   -0.00000    0.33571   -0.94638
  9 O     3.44766   -0.06388   -0.16184
 10 O    -3.44766   -0.06388   -0.16184
 11 O    -0.00000    0.19809    2.74018
 12 O     0.00000   -0.02108   -0.13332
 13 Re   -0.00000    0.02470   -0.05225
 14 Re    0.00000   -0.03362   -0.02644
 15 O     0.02485    0.02124    0.00803
 16 O    -0.02485    0.02124    0.00803
 17 O     0.00000   -0.50026    0.17664
 18 O     0.00000   -0.01804    0.04678
 19 Re    0.00000   -0.00009    0.11109
 20 Re   -0.00000    2.47034    4.60542
 21 O     0.04805   -0.14872   -0.21957
 22 O    -0.04805   -0.14872   -0.21957
 23 O    -0.00000    0.12706   -0.17571
 24 O    -0.00000    0.02046    0.10870
 25 Re   -0.00000    0.00502   -3.00290
 26 Re    0.00000   -0.00577    2.06394
 27 O     3.38854   -0.04346   -0.45589
 28 O    -3.38854   -0.04346   -0.45589
 29 O    -0.00000    0.06752    3.52211
 30 O     0.00000   -0.03085   -3.06447
 31 Re    0.00000   -0.03604   -0.22759
 32 Re    0.00000   -0.21922   -1.10017
 33 O     3.58554   -0.04679   -0.26616
 34 O    -3.58554   -0.04679   -0.26616
 35 O     0.00000   -0.04942    2.96387
 36 O     0.00000   -0.02672   -0.06713
 37 Re   -0.00000    0.22696    0.29289
 38 Re    0.00000   -0.00656   -0.03927
 39 O     0.02716   -0.03060   -0.01352
 40 O    -0.02716   -0.03060   -0.01352
 41 O    -0.00000    0.16829   -0.64263
 42 O     0.00000    0.00380   -0.01695
 43 Re    0.00000   -0.33747    0.15229
 44 Re    0.00000   -0.84703   -0.81484
 45 O     0.78130   -0.01070   -0.57827
 46 O    -0.78130   -0.01070   -0.57827
 47 O     0.00000   -0.01991    0.07768
 48 O     0.00000   -0.01972    0.12903
 49 Re    0.00000   -0.10845   -2.95434
 50 Re   -0.00000    0.02817    1.95559
 51 O     3.38399    0.04338   -0.45569
 52 O    -3.38399    0.04338   -0.45569
 53 O     0.00000   -0.00104    3.49224
 54 O     0.00000   -0.06883   -3.00370
 55 Re   -0.00000    0.06279   -0.16568
 56 Re    0.00000   -0.00726   -0.38402
 57 O     3.46038    0.09463   -0.15317
 58 O    -3.46038    0.09463   -0.15317
 59 O     0.00000   -0.10630    2.65917
 60 O     0.00000   -0.03872   -0.11208
 61 Re    0.00000   -0.14742    0.29421
 62 Re   -0.00000    0.02879    0.01829
 63 O    -0.00988   -0.00190   -0.04105
 64 O     0.00988   -0.00190   -0.04105
 65 O    -0.00000    0.02814    0.08149
 66 O     0.00000   -0.00775   -0.00167
 67 Re   -0.00000    0.22255    0.09450
 68 Re    0.00000   -0.77070    0.11597
 69 O     0.42225    0.21503    0.07535
 70 O    -0.42225    0.21503    0.07535
 71 O     0.00000   -0.01420   -0.12598
 72 N    -0.00000    2.18906   -0.36772
 73 N     0.00000   -2.06880   -1.65510
 74 O     0.00000   -0.34342   -1.57074
 75 O     0.00000   -0.39281    1.03325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.131300   24.498935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.605432   24.640772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.758476   25.818342    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.487893   25.620053    ( 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  09:22:14  -3.93   +inf  -611.538026    2      1      
iter:   2  09:24:49  -3.21  -2.82  -612.714418    3      1      
iter:   3  09:27:24  -3.45  -1.97  -611.512851    3      1      
iter:   4  09:30:00  -4.33  -3.22  -611.508091    2      1      
iter:   5  09:32:37  -4.84  -3.61  -611.506149    2      1      
iter:   6  09:35:13  -5.18  -4.17  -611.506234    2      1      
iter:   7  09:37:48  -5.49  -4.24  -611.505899    2      1      
iter:   8  09:40:23  -5.78  -4.49  -611.505872    2      1      
iter:   9  09:42:59  -5.95  -4.55  -611.506316    2      1      
iter:  10  09:45:35  -6.35  -4.07  -611.505838    2      1      
iter:  11  09:48:11  -6.54  -4.36  -611.505615    2      1      
iter:  12  09:50:42  -6.65  -4.19  -611.505860    2      1      
iter:  13  09:53:12  -6.90  -4.78  -611.505795    2      1      
iter:  14  09:55:29  -7.08  -4.69  -611.505847    2      1      
iter:  15  09:57:56  -7.15  -4.94  -611.505985    2      1      
iter:  16  10:00:25  -7.54  -4.56  -611.505856    2      1      

Converged after 16 iterations.

Dipole moment: (-55.729347, -34.823023, -0.334404) |e|*Ang

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

Kinetic:       +572.765933
Potential:     -663.633865
External:        +0.000000
XC:            -546.974821
Entropy (-ST):   -1.651454
Local:          +27.162623
--------------------------
Free energy:   -612.331583
Extrapolated:  -611.505856

Fermi level: -5.47564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56321    0.15687
  0   310     -5.52453    0.13775
  0   311     -5.50929    0.12963
  0   312     -5.48032    0.11371

  1   309     -5.68906    0.39742
  1   310     -5.65214    0.37949
  1   311     -5.63500    0.36939
  1   312     -5.59788    0.34333



Forces in eV/Ang:
  0 O     0.00000   -0.00464    0.08633
  1 Re   -0.00000    0.13848   -2.95493
  2 Re    0.00000   -0.02426    1.96169
  3 O     3.38315    0.00181   -0.49303
  4 O    -3.38315    0.00181   -0.49303
  5 O     0.00000   -0.13711    3.51608
  6 O    -0.00000    0.10006   -3.02573
  7 Re    0.00000   -0.04195   -0.25482
  8 Re   -0.00000    0.33559   -0.94577
  9 O     3.44751   -0.06393   -0.16123
 10 O    -3.44751   -0.06393   -0.16123
 11 O    -0.00000    0.19816    2.73948
 12 O     0.00000   -0.02134   -0.13392
 13 Re   -0.00000    0.02600   -0.05381
 14 Re    0.00000   -0.03373   -0.02730
 15 O     0.02470    0.02116    0.00776
 16 O    -0.02470    0.02116    0.00776
 17 O     0.00000   -0.50601    0.17733
 18 O     0.00000   -0.01775    0.04603
 19 Re    0.00000    0.00025    0.11096
 20 Re   -0.00000    2.47808    4.59292
 21 O     0.04896   -0.14752   -0.21833
 22 O    -0.04896   -0.14752   -0.21833
 23 O    -0.00000    0.12706   -0.17559
 24 O    -0.00000    0.02040    0.10892
 25 Re   -0.00000    0.00515   -3.00192
 26 Re    0.00000   -0.00579    2.06566
 27 O     3.38833   -0.04347   -0.45520
 28 O    -3.38833   -0.04347   -0.45520
 29 O    -0.00000    0.06748    3.52285
 30 O     0.00000   -0.03089   -3.06322
 31 Re    0.00000   -0.03603   -0.22729
 32 Re    0.00000   -0.21913   -1.09997
 33 O     3.58537   -0.04686   -0.26556
 34 O    -3.58537   -0.04686   -0.26556
 35 O     0.00000   -0.04940    2.96322
 36 O     0.00000   -0.02731   -0.06734
 37 Re   -0.00000    0.22940    0.29138
 38 Re    0.00000   -0.00645   -0.04051
 39 O     0.02701   -0.03065   -0.01344
 40 O    -0.02701   -0.03065   -0.01344
 41 O    -0.00000    0.16318   -0.64444
 42 O     0.00000    0.00391   -0.01719
 43 Re    0.00000   -0.33753    0.15278
 44 Re    0.00000   -0.82432   -0.84697
 45 O     0.77884   -0.01082   -0.57650
 46 O    -0.77884   -0.01082   -0.57650
 47 O     0.00000   -0.01980    0.07765
 48 O     0.00000   -0.01970    0.12921
 49 Re    0.00000   -0.10846   -2.95334
 50 Re   -0.00000    0.02817    1.95737
 51 O     3.38378    0.04339   -0.45502
 52 O    -3.38378    0.04339   -0.45502
 53 O     0.00000   -0.00101    3.49285
 54 O     0.00000   -0.06887   -3.00247
 55 Re   -0.00000    0.06280   -0.16535
 56 Re    0.00000   -0.00725   -0.38387
 57 O     3.46031    0.09466   -0.15259
 58 O    -3.46031    0.09466   -0.15259
 59 O     0.00000   -0.10627    2.65855
 60 O     0.00000   -0.03943   -0.11301
 61 Re    0.00000   -0.14685    0.29428
 62 Re   -0.00000    0.02884    0.01735
 63 O    -0.01005   -0.00191   -0.04091
 64 O     0.01005   -0.00191   -0.04091
 65 O    -0.00000    0.02741    0.08056
 66 O     0.00000   -0.00800   -0.00235
 67 Re   -0.00000    0.22212    0.09394
 68 Re    0.00000   -0.76766    0.11464
 69 O     0.42237    0.21676    0.07263
 70 O    -0.42237    0.21676    0.07263
 71 O     0.00000   -0.01446   -0.12560
 72 N    -0.00000    2.09044   -0.36102
 73 N     0.00000   -2.05212   -1.57723
 74 O     0.00000   -0.31876   -1.62112
 75 O     0.00000   -0.37030    1.08153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.133104   24.497804    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.603865   24.639833    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.754961   25.817684    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.485539   25.620139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:50  -4.03   +inf  -611.526806    3      1      
iter:   2  10:09:25  -3.86  -3.01  -611.571774    3      1      
iter:   3  10:12:00  -4.08  -2.63  -611.552858    2      1      
iter:   4  10:14:34  -4.59  -2.80  -611.517407    3      1      
iter:   5  10:17:09  -5.37  -3.68  -611.518343    2      1      
iter:   6  10:19:46  -5.70  -4.16  -611.518273    2      1      
iter:   7  10:22:22  -5.92  -4.30  -611.518229    2      1      
iter:   8  10:24:59  -6.15  -4.39  -611.518032    2      1      
iter:   9  10:27:35  -6.44  -4.74  -611.517989    2      1      
iter:  10  10:30:10  -6.94  -4.71  -611.518174    2      1      
iter:  11  10:32:45  -6.87  -4.51  -611.517990    2      1      
iter:  12  10:35:20  -7.27  -5.01  -611.518038    2      1      
iter:  13  10:37:55  -7.41  -5.11  -611.518107    2      1      

Converged after 13 iterations.

Dipole moment: (-55.729328, -34.823301, -0.334502) |e|*Ang

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

Kinetic:       +572.863691
Potential:     -663.719505
External:        +0.000000
XC:            -546.997674
Entropy (-ST):   -1.650985
Local:          +27.160873
--------------------------
Free energy:   -612.343599
Extrapolated:  -611.518107

Fermi level: -5.47649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56401    0.15685
  0   310     -5.52557    0.13784
  0   311     -5.51007    0.12960
  0   312     -5.48114    0.11370

  1   309     -5.68959    0.39728
  1   310     -5.65319    0.37960
  1   311     -5.63591    0.36943
  1   312     -5.59878    0.34337



Forces in eV/Ang:
  0 O     0.00000   -0.00458    0.08699
  1 Re   -0.00000    0.13836   -2.95693
  2 Re    0.00000   -0.02425    1.95792
  3 O     3.38253    0.00182   -0.49433
  4 O    -3.38253    0.00182   -0.49433
  5 O     0.00000   -0.13704    3.51377
  6 O    -0.00000    0.09986   -3.03047
  7 Re    0.00000   -0.04188   -0.25674
  8 Re   -0.00000    0.33551   -0.94756
  9 O     3.44784   -0.06385   -0.16234
 10 O    -3.44784   -0.06385   -0.16234
 11 O    -0.00000    0.19824    2.73973
 12 O     0.00000   -0.02222   -0.13475
 13 Re   -0.00000    0.02628   -0.05374
 14 Re    0.00000   -0.03398   -0.02720
 15 O     0.02490    0.02129    0.00765
 16 O    -0.02490    0.02129    0.00765
 17 O     0.00000   -0.50603    0.17536
 18 O     0.00000   -0.01743    0.04663
 19 Re    0.00000    0.00085    0.11152
 20 Re   -0.00000    2.48069    4.59763
 21 O     0.04923   -0.14874   -0.22026
 22 O    -0.04923   -0.14874   -0.22026
 23 O    -0.00000    0.12748   -0.17625
 24 O    -0.00000    0.02043    0.10952
 25 Re   -0.00000    0.00523   -3.00397
 26 Re    0.00000   -0.00578    2.06199
 27 O     3.38771   -0.04346   -0.45649
 28 O    -3.38771   -0.04346   -0.45649
 29 O    -0.00000    0.06735    3.52057
 30 O     0.00000   -0.03087   -3.06792
 31 Re    0.00000   -0.03608   -0.22909
 32 Re    0.00000   -0.21903   -1.10173
 33 O     3.58562   -0.04691   -0.26667
 34 O    -3.58562   -0.04691   -0.26667
 35 O     0.00000   -0.04939    2.96310
 36 O     0.00000   -0.02679   -0.06751
 37 Re   -0.00000    0.22988    0.29213
 38 Re    0.00000   -0.00658   -0.04013
 39 O     0.02756   -0.03063   -0.01345
 40 O    -0.02756   -0.03063   -0.01345
 41 O    -0.00000    0.15802   -0.64626
 42 O     0.00000    0.00412   -0.01630
 43 Re    0.00000   -0.33906    0.15366
 44 Re    0.00000   -0.80239   -0.87455
 45 O     0.77978   -0.01007   -0.57665
 46 O    -0.77978   -0.01007   -0.57665
 47 O     0.00000   -0.01953    0.07773
 48 O     0.00000   -0.01976    0.12985
 49 Re    0.00000   -0.10837   -2.95533
 50 Re   -0.00000    0.02811    1.95362
 51 O     3.38317    0.04338   -0.45631
 52 O    -3.38317    0.04338   -0.45631
 53 O     0.00000   -0.00096    3.49085
 54 O     0.00000   -0.06870   -3.00719
 55 Re   -0.00000    0.06278   -0.16710
 56 Re    0.00000   -0.00738   -0.38543
 57 O     3.46060    0.09462   -0.15373
 58 O    -3.46060    0.09462   -0.15373
 59 O     0.00000   -0.10635    2.65863
 60 O     0.00000   -0.04005   -0.11235
 61 Re    0.00000   -0.14567    0.29441
 62 Re   -0.00000    0.02922    0.01755
 63 O    -0.00996   -0.00200   -0.04109
 64 O     0.00996   -0.00200   -0.04109
 65 O    -0.00000    0.02746    0.08056
 66 O     0.00000   -0.00819   -0.00180
 67 Re   -0.00000    0.22243    0.09468
 68 Re    0.00000   -0.77020    0.11435
 69 O     0.42367    0.21860    0.07098
 70 O    -0.42367    0.21860    0.07098
 71 O     0.00000   -0.01523   -0.12556
 72 N    -0.00000    2.05078   -0.31584
 73 N     0.00000   -2.06531   -1.60918
 74 O     0.00000   -0.30225   -1.62686
 75 O     0.00000   -0.35932    1.07300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.129882   24.497427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.600029   24.638593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.754710   25.815927    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.483737   25.619130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:55  -3.94   +inf  -611.610201    3      1      
iter:   2  10:51:31  -2.61  -2.51  -616.334602    4      1      
iter:   3  10:54:07  -2.93  -1.72  -611.527329    3      1      
iter:   4  10:56:43  -3.70  -3.36  -611.525797    2      1      
iter:   5  10:59:19  -4.12  -3.64  -611.524734    2      1      
iter:   6  11:01:55  -4.52  -3.77  -611.524713    2      1      
iter:   7  11:04:32  -4.81  -4.09  -611.524357    2      1      
iter:   8  11:07:08  -5.10  -4.33  -611.524205    2      1      
iter:   9  11:09:44  -5.42  -4.47  -611.524215    2      1      
iter:  10  11:12:19  -5.71  -4.55  -611.523941    2      1      
iter:  11  11:14:54  -6.08  -4.24  -611.524317    2      1      
iter:  12  11:17:30  -6.30  -4.44  -611.524286    2      1      
iter:  13  11:20:08  -6.46  -4.57  -611.524162    2      1      
iter:  14  11:22:44  -6.74  -4.80  -611.524176    2      1      
iter:  15  11:25:20  -6.98  -4.84  -611.524180    2      1      
iter:  16  11:27:56  -7.10  -4.98  -611.524109    2      1      
iter:  17  11:30:29  -7.41  -4.89  -611.524169    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729338, -34.824278, -0.335166) |e|*Ang

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

Kinetic:       +573.002653
Potential:     -663.837239
External:        +0.000000
XC:            -547.025599
Entropy (-ST):   -1.650625
Local:          +27.161329
--------------------------
Free energy:   -612.349481
Extrapolated:  -611.524169

Fermi level: -5.47691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56454    0.15691
  0   310     -5.52581    0.13775
  0   311     -5.51056    0.12963
  0   312     -5.48123    0.11351

  1   309     -5.69027    0.39739
  1   310     -5.65392    0.37977
  1   311     -5.63618    0.36933
  1   312     -5.59913    0.34332



Forces in eV/Ang:
  0 O     0.00000   -0.00469    0.08626
  1 Re   -0.00000    0.13831   -2.95672
  2 Re    0.00000   -0.02432    1.95979
  3 O     3.38269    0.00184   -0.49422
  4 O    -3.38269    0.00184   -0.49422
  5 O     0.00000   -0.13680    3.51509
  6 O    -0.00000    0.09988   -3.02832
  7 Re    0.00000   -0.04183   -0.25619
  8 Re   -0.00000    0.33585   -0.94666
  9 O     3.44778   -0.06389   -0.16239
 10 O    -3.44778   -0.06389   -0.16239
 11 O    -0.00000    0.19795    2.74023
 12 O     0.00000   -0.02216   -0.13475
 13 Re   -0.00000    0.02589   -0.05281
 14 Re    0.00000   -0.03397   -0.02741
 15 O     0.02505    0.02128    0.00735
 16 O    -0.02505    0.02128    0.00735
 17 O     0.00000   -0.49944    0.17400
 18 O     0.00000   -0.01761    0.04663
 19 Re    0.00000    0.00116    0.11188
 20 Re   -0.00000    2.46815    4.61246
 21 O     0.04824   -0.15045   -0.22323
 22 O    -0.04824   -0.15045   -0.22323
 23 O    -0.00000    0.12695   -0.17666
 24 O    -0.00000    0.02044    0.10880
 25 Re   -0.00000    0.00521   -3.00379
 26 Re    0.00000   -0.00576    2.06394
 27 O     3.38786   -0.04348   -0.45640
 28 O    -3.38786   -0.04348   -0.45640
 29 O    -0.00000    0.06740    3.52187
 30 O     0.00000   -0.03083   -3.06583
 31 Re    0.00000   -0.03609   -0.22855
 32 Re    0.00000   -0.21939   -1.10075
 33 O     3.58563   -0.04682   -0.26676
 34 O    -3.58563   -0.04682   -0.26676
 35 O     0.00000   -0.04937    2.96395
 36 O     0.00000   -0.02643   -0.06804
 37 Re   -0.00000    0.22896    0.29419
 38 Re    0.00000   -0.00646   -0.03983
 39 O     0.02763   -0.03062   -0.01422
 40 O    -0.02763   -0.03062   -0.01422
 41 O    -0.00000    0.16225   -0.65219
 42 O     0.00000    0.00422   -0.01673
 43 Re    0.00000   -0.33923    0.15360
 44 Re    0.00000   -0.82220   -0.89327
 45 O     0.78270   -0.01034   -0.57936
 46 O    -0.78270   -0.01034   -0.57936
 47 O     0.00000   -0.01953    0.07745
 48 O     0.00000   -0.01966    0.12915
 49 Re    0.00000   -0.10842   -2.95514
 50 Re   -0.00000    0.02815    1.95555
 51 O     3.38331    0.04339   -0.45619
 52 O    -3.38331    0.04339   -0.45619
 53 O     0.00000   -0.00104    3.49220
 54 O     0.00000   -0.06871   -3.00498
 55 Re   -0.00000    0.06276   -0.16664
 56 Re    0.00000   -0.00728   -0.38484
 57 O     3.46050    0.09465   -0.15383
 58 O    -3.46050    0.09465   -0.15383
 59 O     0.00000   -0.10619    2.65908
 60 O     0.00000   -0.03890   -0.11148
 61 Re    0.00000   -0.14757    0.29471
 62 Re   -0.00000    0.02914    0.01751
 63 O    -0.00991   -0.00194   -0.04176
 64 O     0.00991   -0.00194   -0.04176
 65 O    -0.00000    0.02753    0.08030
 66 O     0.00000   -0.00815   -0.00180
 67 Re   -0.00000    0.22259    0.09537
 68 Re    0.00000   -0.77475    0.11528
 69 O     0.42337    0.21705    0.07422
 70 O    -0.42337    0.21705    0.07422
 71 O     0.00000   -0.01477   -0.12644
 72 N    -0.00000    2.13870   -0.32345
 73 N     0.00000   -2.08900   -1.64873
 74 O     0.00000   -0.31964   -1.62028
 75 O     0.00000   -0.36990    1.10218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.125753   24.497763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.598929   24.642013    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.755783   25.817991    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.485447   25.617699    ( 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  11:36:09  -3.89   +inf  -611.506218    2      1      
iter:   2  11:38:45  -4.45  -3.59  -611.513148    3      1      
iter:   3  11:41:21  -4.75  -3.15  -611.505777    2      1      
iter:   4  11:43:57  -5.20  -3.30  -611.505317    2      1      
iter:   5  11:46:33  -5.43  -3.84  -611.505610    2      1      
iter:   6  11:49:08  -5.66  -4.31  -611.505535    2      1      
iter:   7  11:51:43  -5.91  -4.41  -611.505900    2      1      
iter:   8  11:54:19  -6.25  -4.21  -611.505675    2      1      
iter:   9  11:56:55  -6.48  -4.50  -611.505745    2      1      
iter:  10  11:59:31  -6.79  -4.56  -611.505706    2      1      
iter:  11  12:02:06  -6.94  -4.77  -611.505622    2      1      
iter:  12  12:04:41  -7.38  -4.77  -611.505710    2      1      
iter:  13  12:07:17  -7.50  -4.84  -611.505601    2      1      

Converged after 13 iterations.

Dipole moment: (-55.729303, -34.828017, -0.332597) |e|*Ang

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

Kinetic:       +573.078686
Potential:     -663.894035
External:        +0.000000
XC:            -547.030083
Entropy (-ST):   -1.651116
Local:          +27.165389
--------------------------
Free energy:   -612.331159
Extrapolated:  -611.505601

Fermi level: -5.47423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.56196    0.15694
  0   310     -5.52278    0.13756
  0   311     -5.50798    0.12968
  0   312     -5.47845    0.11345

  1   309     -5.68777    0.39746
  1   310     -5.65100    0.37963
  1   311     -5.63341    0.36927
  1   312     -5.59640    0.34327



Forces in eV/Ang:
  0 O     0.00000   -0.00467    0.08599
  1 Re   -0.00000    0.13842   -2.95583
  2 Re    0.00000   -0.02431    1.95982
  3 O     3.38340    0.00183   -0.49363
  4 O    -3.38340    0.00183   -0.49363
  5 O     0.00000   -0.13683    3.51560
  6 O    -0.00000    0.10005   -3.02681
  7 Re    0.00000   -0.04186   -0.25523
  8 Re   -0.00000    0.33564   -0.94656
  9 O     3.44777   -0.06387   -0.16171
 10 O    -3.44777   -0.06387   -0.16171
 11 O    -0.00000    0.19808    2.73998
 12 O     0.00000   -0.02153   -0.13382
 13 Re   -0.00000    0.02379   -0.05089
 14 Re    0.00000   -0.03370   -0.02614
 15 O     0.02478    0.02126    0.00827
 16 O    -0.02478    0.02126    0.00827
 17 O     0.00000   -0.49647    0.18266
 18 O     0.00000   -0.01813    0.04692
 19 Re    0.00000    0.00007    0.11032
 20 Re   -0.00000    2.45226    4.60735
 21 O     0.04835   -0.14929   -0.22043
 22 O    -0.04835   -0.14929   -0.22043
 23 O    -0.00000    0.12693   -0.17473
 24 O    -0.00000    0.02044    0.10856
 25 Re   -0.00000    0.00510   -3.00283
 26 Re    0.00000   -0.00578    2.06392
 27 O     3.38859   -0.04346   -0.45579
 28 O    -3.38859   -0.04346   -0.45579
 29 O    -0.00000    0.06749    3.52230
 30 O     0.00000   -0.03084   -3.06435
 31 Re    0.00000   -0.03605   -0.22767
 32 Re    0.00000   -0.21933   -1.10049
 33 O     3.58560   -0.04679   -0.26602
 34 O    -3.58560   -0.04679   -0.26602
 35 O     0.00000   -0.04942    2.96364
 36 O     0.00000   -0.02666   -0.06761
 37 Re   -0.00000    0.22948    0.29451
 38 Re    0.00000   -0.00662   -0.03914
 39 O     0.02716   -0.03067   -0.01338
 40 O    -0.02716   -0.03067   -0.01338
 41 O    -0.00000    0.17034   -0.65411
 42 O     0.00000    0.00360   -0.01666
 43 Re    0.00000   -0.33767    0.15157
 44 Re    0.00000   -0.86131   -0.89914
 45 O     0.77890   -0.01573   -0.57614
 46 O    -0.77890   -0.01573   -0.57614
 47 O     0.00000   -0.01962    0.07843
 48 O     0.00000   -0.01969    0.12888
 49 Re    0.00000   -0.10848   -2.95426
 50 Re   -0.00000    0.02818    1.95558
 51 O     3.38403    0.04337   -0.45559
 52 O    -3.38403    0.04337   -0.45559
 53 O     0.00000   -0.00100    3.49240
 54 O     0.00000   -0.06889   -3.00355
 55 Re   -0.00000    0.06278   -0.16578
 56 Re    0.00000   -0.00712   -0.38457
 57 O     3.46047    0.09462   -0.15303
 58 O    -3.46047    0.09462   -0.15303
 59 O     0.00000   -0.10629    2.65891
 60 O     0.00000   -0.03729   -0.11216
 61 Re    0.00000   -0.14914    0.29483
 62 Re   -0.00000    0.02886    0.01838
 63 O    -0.00988   -0.00184   -0.04086
 64 O     0.00988   -0.00184   -0.04086
 65 O    -0.00000    0.02657    0.08110
 66 O     0.00000   -0.00775   -0.00127
 67 Re   -0.00000    0.22262    0.09510
 68 Re    0.00000   -0.77128    0.11715
 69 O     0.42248    0.21441    0.07836
 70 O    -0.42248    0.21441    0.07836
 71 O     0.00000   -0.01404   -0.12571
 72 N    -0.00000    2.23225   -0.33974
 73 N     0.00000   -2.08428   -1.68783
 74 O     0.00000   -0.32533   -1.53800
 75 O     0.00000   -0.38069    1.13292

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O N               
          O         Re             
           Re   ON Re  O           
        O   O                      
         Re   O  Re OO             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.113861   24.498511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.601760   24.657115    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.764656   25.831168    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.491448   25.613091    ( 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  12:19:25  -2.68   +inf  -611.685377    3      1      
iter:   2  12:21:59  -2.26  -2.34  -621.296030    3      1      
iter:   3  12:24:34  -2.58  -1.53  -611.486890    3      1      
iter:   4  12:27:07  -3.23  -2.61  -611.437427    3      1      
iter:   5  12:29:27  -3.94  -2.91  -611.418881    3      1      
iter:   6  12:32:04  -4.24  -3.51  -611.418168    2      1      
iter:   7  12:34:40  -4.45  -3.59  -611.415683    2      1      
iter:   8  12:37:15  -4.65  -3.81  -611.416387    2      1      
iter:   9  12:39:52  -5.11  -3.78  -611.415073    2      1      
iter:  10  12:42:30  -5.23  -3.64  -611.416096    2      1      
iter:  11  12:45:07  -5.39  -3.77  -611.415583    2      1      
iter:  12  12:47:42  -5.69  -3.90  -611.415923    2      1      
iter:  13  12:50:18  -5.94  -4.07  -611.415337    2      1      
iter:  14  12:52:54  -6.00  -4.01  -611.415942    2      1      
iter:  15  12:55:29  -6.34  -4.17  -611.415516    2      1      
iter:  16  12:58:05  -6.47  -4.37  -611.415790    2      1      
iter:  17  13:00:39  -6.62  -4.29  -611.415727    2      1      
iter:  18  13:03:14  -6.68  -4.32  -611.415847    2      1      
iter:  19  13:05:48  -7.05  -4.26  -611.415611    2      1      
iter:  20  13:08:24  -7.13  -4.66  -611.415753    2      1      
iter:  21  13:11:00  -7.08  -4.48  -611.415602    2      1      
iter:  22  13:13:36  -7.32  -4.82  -611.415665    2      1      
iter:  23  13:16:05  -7.37  -4.79  -611.415668    2      1      
iter:  24  13:18:35  -7.53  -4.80  -611.415676    2      1      

Converged after 24 iterations.

Dipole moment: (-55.729254, -34.835271, -0.325974) |e|*Ang

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

Kinetic:       +572.956226
Potential:     -663.746755
External:        +0.000000
XC:            -546.956107
Entropy (-ST):   -1.653259
Local:          +27.157589
--------------------------
Free energy:   -612.242306
Extrapolated:  -611.415676

Fermi level: -5.46855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.55606    0.15684
  0   310     -5.51707    0.13755
  0   311     -5.50202    0.12953
  0   312     -5.47299    0.11358

  1   309     -5.68164    0.39728
  1   310     -5.64448    0.37916
  1   311     -5.62778    0.36931
  1   312     -5.59105    0.34353



Forces in eV/Ang:
  0 O     0.00000   -0.00466    0.08544
  1 Re   -0.00000    0.13840   -2.95701
  2 Re    0.00000   -0.02419    1.95624
  3 O     3.38325    0.00181   -0.49537
  4 O    -3.38325    0.00181   -0.49537
  5 O     0.00000   -0.13667    3.51469
  6 O    -0.00000    0.09995   -3.02889
  7 Re    0.00000   -0.04193   -0.25579
  8 Re   -0.00000    0.33413   -0.94892
  9 O     3.44785   -0.06382   -0.16186
 10 O    -3.44785   -0.06382   -0.16186
 11 O    -0.00000    0.19834    2.73952
 12 O     0.00000   -0.01861   -0.12890
 13 Re   -0.00000    0.01649   -0.04867
 14 Re    0.00000   -0.03371   -0.02585
 15 O     0.02405    0.02104    0.00798
 16 O    -0.02405    0.02104    0.00798
 17 O     0.00000   -0.49430    0.21718
 18 O     0.00000   -0.01816    0.04591
 19 Re    0.00000   -0.00183    0.10588
 20 Re   -0.00000    2.40988    4.52051
 21 O     0.05249   -0.14235   -0.21404
 22 O    -0.05249   -0.14235   -0.21404
 23 O    -0.00000    0.12608   -0.16926
 24 O    -0.00000    0.02048    0.10821
 25 Re   -0.00000    0.00469   -3.00379
 26 Re    0.00000   -0.00579    2.06045
 27 O     3.38844   -0.04345   -0.45750
 28 O    -3.38844   -0.04345   -0.45750
 29 O    -0.00000    0.06772    3.52105
 30 O     0.00000   -0.03080   -3.06625
 31 Re    0.00000   -0.03616   -0.22812
 32 Re    0.00000   -0.21861   -1.10250
 33 O     3.58533   -0.04666   -0.26606
 34 O    -3.58533   -0.04666   -0.26606
 35 O     0.00000   -0.04945    2.96273
 36 O     0.00000   -0.02923   -0.06452
 37 Re   -0.00000    0.23469    0.28717
 38 Re    0.00000   -0.00694   -0.03971
 39 O     0.02605   -0.03045   -0.01295
 40 O    -0.02605   -0.03045   -0.01295
 41 O    -0.00000    0.19483   -0.66070
 42 O     0.00000    0.00186   -0.01531
 43 Re    0.00000   -0.33185    0.14151
 44 Re    0.00000   -0.97516   -0.93567
 45 O     0.76026   -0.03237   -0.56616
 46 O    -0.76026   -0.03237   -0.56616
 47 O     0.00000   -0.01931    0.07813
 48 O     0.00000   -0.01973    0.12862
 49 Re    0.00000   -0.10818   -2.95545
 50 Re   -0.00000    0.02813    1.95204
 51 O     3.38385    0.04336   -0.45730
 52 O    -3.38385    0.04336   -0.45730
 53 O     0.00000   -0.00128    3.49149
 54 O     0.00000   -0.06885   -3.00575
 55 Re   -0.00000    0.06298   -0.16654
 56 Re    0.00000   -0.00645   -0.38465
 57 O     3.46038    0.09440   -0.15303
 58 O    -3.46038    0.09440   -0.15303
 59 O     0.00000   -0.10638    2.65866
 60 O     0.00000   -0.03293   -0.11371
 61 Re    0.00000   -0.15456    0.29230
 62 Re   -0.00000    0.02859    0.01883
 63 O    -0.00924   -0.00164   -0.04078
 64 O     0.00924   -0.00164   -0.04078
 65 O    -0.00000    0.02423    0.08168
 66 O     0.00000   -0.00891   -0.00284
 67 Re   -0.00000    0.22236    0.09195
 68 Re    0.00000   -0.75158    0.12368
 69 O     0.41914    0.20455    0.08702
 70 O    -0.41914    0.20455    0.08702
 71 O     0.00000   -0.01223   -0.12257
 72 N    -0.00000    2.41550   -0.31518
 73 N     0.00000   -1.97551   -1.66282
 74 O     0.00000   -0.31757   -1.46520
 75 O     0.00000   -0.44375    1.20694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.108197   24.499769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.609802   24.669349    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.774234   25.842224    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.495121   25.611378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:24:10  -2.91   +inf  -611.387873    3      1      
iter:   2  13:26:45  -3.18  -2.81  -611.868494    4      1      
iter:   3  13:29:21  -3.26  -2.15  -611.667001    3      1      
iter:   4  13:31:58  -3.76  -2.29  -611.358509    2      1      
iter:   5  13:34:33  -4.33  -3.01  -611.341925    3      1      
iter:   6  13:37:09  -4.87  -3.72  -611.341354    2      1      
iter:   7  13:39:45  -4.96  -3.71  -611.340577    2      1      
iter:   8  13:42:21  -5.34  -3.74  -611.341212    2      1      
iter:   9  13:44:56  -5.46  -4.13  -611.340892    2      1      
iter:  10  13:47:32  -5.88  -3.83  -611.341055    2      1      
iter:  11  13:50:11  -5.88  -3.98  -611.341449    2      1      
iter:  12  13:52:47  -6.13  -4.24  -611.341194    2      1      
iter:  13  13:55:26  -6.25  -4.41  -611.341216    2      1      
iter:  14  13:58:02  -6.43  -4.49  -611.341587    2      1      
iter:  15  14:00:38  -6.75  -4.18  -611.341205    2      1      
iter:  16  14:03:16  -7.14  -4.56  -611.341243    2      1      
iter:  17  14:05:52  -7.32  -4.61  -611.341324    2      1      
iter:  18  14:08:27  -7.46  -4.62  -611.341269    2      1      

Converged after 18 iterations.

Dipole moment: (-55.729397, -34.838209, -0.319994) |e|*Ang

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

Kinetic:       +572.911687
Potential:     -663.692179
External:        +0.000000
XC:            -546.891486
Entropy (-ST):   -1.655734
Local:          +27.158574
--------------------------
Free energy:   -612.169136
Extrapolated:  -611.341269

Fermi level: -5.46265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.55006    0.15680
  0   310     -5.51096    0.13744
  0   311     -5.49610    0.12952
  0   312     -5.46766    0.11389

  1   309     -5.67556    0.39720
  1   310     -5.63724    0.37841
  1   311     -5.62196    0.36936
  1   312     -5.58529    0.34364



Forces in eV/Ang:
  0 O     0.00000   -0.00465    0.08557
  1 Re   -0.00000    0.13872   -2.95603
  2 Re    0.00000   -0.02411    1.95841
  3 O     3.38281    0.00179   -0.49415
  4 O    -3.38281    0.00179   -0.49415
  5 O     0.00000   -0.13658    3.51490
  6 O    -0.00000    0.10002   -3.02857
  7 Re    0.00000   -0.04214   -0.25663
  8 Re   -0.00000    0.33293   -0.95044
  9 O     3.44756   -0.06382   -0.16225
 10 O    -3.44756   -0.06382   -0.16225
 11 O    -0.00000    0.19839    2.73885
 12 O     0.00000   -0.01659   -0.12443
 13 Re   -0.00000    0.01278   -0.04737
 14 Re    0.00000   -0.03378   -0.02467
 15 O     0.02335    0.02101    0.00781
 16 O    -0.02335    0.02101    0.00781
 17 O     0.00000   -0.50067    0.24029
 18 O     0.00000   -0.01865    0.04497
 19 Re    0.00000   -0.00292    0.10319
 20 Re   -0.00000    2.38590    4.44309
 21 O     0.05536   -0.13363   -0.20136
 22 O    -0.05536   -0.13363   -0.20136
 23 O    -0.00000    0.12475   -0.16425
 24 O    -0.00000    0.02049    0.10849
 25 Re   -0.00000    0.00431   -3.00251
 26 Re    0.00000   -0.00580    2.06245
 27 O     3.38797   -0.04344   -0.45624
 28 O    -3.38797   -0.04344   -0.45624
 29 O    -0.00000    0.06792    3.52082
 30 O     0.00000   -0.03093   -3.06621
 31 Re    0.00000   -0.03611   -0.22863
 32 Re    0.00000   -0.21810   -1.10378
 33 O     3.58479   -0.04657   -0.26622
 34 O    -3.58479   -0.04657   -0.26622
 35 O     0.00000   -0.04942    2.96192
 36 O     0.00000   -0.03145   -0.06099
 37 Re   -0.00000    0.23925    0.28118
 38 Re    0.00000   -0.00696   -0.03934
 39 O     0.02519   -0.03044   -0.01267
 40 O    -0.02519   -0.03044   -0.01267
 41 O    -0.00000    0.20699   -0.66044
 42 O     0.00000    0.00095   -0.01553
 43 Re    0.00000   -0.32741    0.13347
 44 Re    0.00000   -1.01825   -0.92359
 45 O     0.74216   -0.04615   -0.55565
 46 O    -0.74216   -0.04615   -0.55565
 47 O     0.00000   -0.01916    0.07952
 48 O     0.00000   -0.01977    0.12896
 49 Re    0.00000   -0.10807   -2.95440
 50 Re   -0.00000    0.02814    1.95417
 51 O     3.38341    0.04336   -0.45608
 52 O    -3.38341    0.04336   -0.45608
 53 O     0.00000   -0.00168    3.49189
 54 O     0.00000   -0.06890   -3.00554
 55 Re   -0.00000    0.06309   -0.16736
 56 Re    0.00000   -0.00587   -0.38410
 57 O     3.46006    0.09419   -0.15327
 58 O    -3.46006    0.09419   -0.15327
 59 O     0.00000   -0.10632    2.65821
 60 O     0.00000   -0.03066   -0.11600
 61 Re    0.00000   -0.15562    0.28940
 62 Re   -0.00000    0.02840    0.01983
 63 O    -0.00925   -0.00170   -0.04068
 64 O     0.00925   -0.00170   -0.04068
 65 O    -0.00000    0.02256    0.08180
 66 O     0.00000   -0.00892   -0.00364
 67 Re   -0.00000    0.22161    0.08925
 68 Re    0.00000   -0.73261    0.13498
 69 O     0.41602    0.19937    0.09412
 70 O    -0.41602    0.19937    0.09412
 71 O     0.00000   -0.01091   -0.11829
 72 N    -0.00000    2.53250   -0.36630
 73 N     0.00000   -2.01511   -1.67018
 74 O     0.00000   -0.38099   -1.35775
 75 O     0.00000   -0.49470    1.24216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.100975   24.501588    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.634574   24.700756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.794394   25.873763    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.505776   25.606809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:51  -2.12   +inf  -611.565175    4      1      
iter:   2  14:31:28  -2.15  -2.29  -621.689234    37     1      
iter:   3  14:34:04  -2.29  -1.52  -612.416667    4      1      
iter:   4  14:36:41  -2.91  -2.00  -611.235402    3      1      
iter:   5  14:39:17  -3.60  -2.64  -611.170921    3      1      
iter:   6  14:41:46  -4.24  -2.95  -611.161409    3      1      
iter:   7  14:44:09  -4.15  -3.30  -611.154917    3      1      
iter:   8  14:46:44  -4.20  -3.50  -611.153772    2      1      
iter:   9  14:49:20  -4.62  -3.67  -611.155299    2      1      
iter:  10  14:51:56  -4.83  -3.51  -611.154095    2      1      
iter:  11  14:54:31  -5.02  -3.34  -611.153426    2      1      
iter:  12  14:57:07  -5.09  -3.48  -611.155346    2      1      
iter:  13  14:59:44  -5.56  -3.60  -611.153928    2      1      
iter:  14  15:02:19  -5.59  -4.01  -611.153796    2      1      
iter:  15  15:04:54  -5.53  -4.00  -611.155143    2      1      
iter:  16  15:07:31  -5.84  -3.69  -611.154123    2      1      
iter:  17  15:10:06  -6.08  -4.02  -611.153944    2      1      
iter:  18  15:12:43  -6.06  -4.16  -611.154448    2      1      
iter:  19  15:15:21  -6.36  -3.99  -611.154018    2      1      
iter:  20  15:17:57  -6.40  -4.24  -611.154006    2      1      
iter:  21  15:20:33  -6.73  -4.39  -611.154177    2      1      
iter:  22  15:23:09  -6.86  -4.21  -611.154020    2      1      
iter:  23  15:25:44  -7.03  -4.41  -611.153898    2      1      
iter:  24  15:28:20  -7.14  -4.61  -611.154035    2      1      
iter:  25  15:30:56  -6.98  -4.48  -611.153963    2      1      
iter:  26  15:33:31  -7.42  -4.64  -611.153923    2      1      

Converged after 26 iterations.

Dipole moment: (-55.729531, -34.841589, -0.307629) |e|*Ang

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

Kinetic:       +572.632259
Potential:     -663.389653
External:        +0.000000
XC:            -546.710792
Entropy (-ST):   -1.662988
Local:          +27.145758
--------------------------
Free energy:   -611.985417
Extrapolated:  -611.153923

Fermi level: -5.45068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53788    0.15670
  0   310     -5.49833    0.13710
  0   311     -5.48426    0.12959
  0   312     -5.45732    0.11480

  1   309     -5.66334    0.39710
  1   310     -5.62140    0.37621
  1   311     -5.61015    0.36946
  1   312     -5.57340    0.34371



Forces in eV/Ang:
  0 O     0.00000   -0.00464    0.08398
  1 Re   -0.00000    0.13940   -2.95497
  2 Re    0.00000   -0.02386    1.95950
  3 O     3.38451    0.00168   -0.49460
  4 O    -3.38451    0.00168   -0.49460
  5 O     0.00000   -0.13694    3.51560
  6 O    -0.00000    0.10007   -3.02376
  7 Re    0.00000   -0.04252   -0.25479
  8 Re   -0.00000    0.32963   -0.95093
  9 O     3.44689   -0.06377   -0.16143
 10 O    -3.44689   -0.06377   -0.16143
 11 O    -0.00000    0.19912    2.73791
 12 O     0.00000   -0.01171   -0.11460
 13 Re    0.00000    0.00620   -0.04457
 14 Re    0.00000   -0.03264   -0.02131
 15 O     0.02230    0.02001    0.00709
 16 O    -0.02230    0.02001    0.00709
 17 O     0.00000   -0.52464    0.29575
 18 O     0.00000   -0.01854    0.04391
 19 Re    0.00000   -0.00589    0.08910
 20 Re   -0.00000    2.34345    4.15078
 21 O     0.06754   -0.11170   -0.18098
 22 O    -0.06754   -0.11170   -0.18098
 23 O    -0.00000    0.12326   -0.15703
 24 O    -0.00000    0.02059    0.10724
 25 Re   -0.00000    0.00370   -3.00061
 26 Re    0.00000   -0.00578    2.06341
 27 O     3.38961   -0.04338   -0.45666
 28 O    -3.38961   -0.04338   -0.45666
 29 O    -0.00000    0.06847    3.52069
 30 O     0.00000   -0.03111   -3.06136
 31 Re    0.00000   -0.03624   -0.22614
 32 Re    0.00000   -0.21639   -1.10493
 33 O     3.58333   -0.04653   -0.26519
 34 O    -3.58333   -0.04653   -0.26519
 35 O     0.00000   -0.04954    2.96063
 36 O     0.00000   -0.03774   -0.05234
 37 Re   -0.00000    0.25550    0.26577
 38 Re    0.00000   -0.00705   -0.03853
 39 O     0.02270   -0.03022   -0.01182
 40 O    -0.02270   -0.03022   -0.01182
 41 O    -0.00000    0.22429   -0.65812
 42 O     0.00000   -0.00181   -0.01583
 43 Re    0.00000   -0.31685    0.11405
 44 Re    0.00000   -1.08281   -0.95140
 45 O     0.69055   -0.07705   -0.52660
 46 O    -0.69055   -0.07705   -0.52660
 47 O     0.00000   -0.01856    0.07846
 48 O     0.00000   -0.01988    0.12818
 49 Re    0.00000   -0.10781   -2.95306
 50 Re   -0.00000    0.02807    1.95528
 51 O     3.38504    0.04335   -0.45654
 52 O    -3.38504    0.04335   -0.45654
 53 O     0.00000   -0.00259    3.49255
 54 O     0.00000   -0.06913   -3.00125
 55 Re   -0.00000    0.06344   -0.16590
 56 Re    0.00000   -0.00476   -0.38064
 57 O     3.45918    0.09369   -0.15220
 58 O    -3.45918    0.09369   -0.15220
 59 O     0.00000   -0.10627    2.65844
 60 O     0.00000   -0.02736   -0.12036
 61 Re    0.00000   -0.15900    0.28239
 62 Re   -0.00000    0.02652    0.02237
 63 O    -0.00837   -0.00119   -0.04022
 64 O     0.00837   -0.00119   -0.04022
 65 O    -0.00000    0.02282    0.08594
 66 O     0.00000   -0.00955   -0.00780
 67 Re   -0.00000    0.21977    0.08103
 68 Re    0.00000   -0.68497    0.13791
 69 O     0.41114    0.18865    0.10221
 70 O    -0.41114    0.18865    0.10221
 71 O     0.00000   -0.01083   -0.11048
 72 N    -0.00000    2.64378   -0.47521
 73 N     0.00000   -1.91464   -1.61439
 74 O     0.00000   -0.44941   -1.43181
 75 O     0.00000   -0.59582    1.31246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.108820   24.500005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.641932   24.699737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.792120   25.874923    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.502771   25.607833    ( 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  15:46:36  -3.32   +inf  -611.176092    3      1      
iter:   2  15:49:13  -3.48  -2.99  -611.434935    3      1      
iter:   3  15:51:49  -3.75  -2.34  -611.194416    3      1      
iter:   4  15:54:25  -4.12  -2.73  -611.171620    3      1      
iter:   5  15:57:01  -4.45  -3.19  -611.164803    2      1      
iter:   6  15:59:37  -4.77  -3.87  -611.164021    2      1      
iter:   7  16:02:03  -5.11  -4.02  -611.164348    2      1      
iter:   8  16:04:35  -5.41  -4.24  -611.164047    2      1      
iter:   9  16:07:07  -5.72  -4.12  -611.164129    2      1      
iter:  10  16:09:38  -5.94  -3.94  -611.164690    2      1      
iter:  11  16:12:10  -6.02  -3.99  -611.164124    2      1      
iter:  12  16:14:41  -6.25  -4.45  -611.164097    2      1      
iter:  13  16:17:12  -6.61  -4.44  -611.164391    2      1      
iter:  14  16:19:43  -6.88  -4.35  -611.164117    2      1      
iter:  15  16:22:14  -7.11  -4.63  -611.164211    2      1      
iter:  16  16:24:45  -7.05  -4.67  -611.164223    2      1      
iter:  17  16:27:15  -7.24  -4.77  -611.164209    2      1      
iter:  18  16:29:46  -7.53  -4.97  -611.164185    2      1      

Converged after 18 iterations.

Dipole moment: (-55.729738, -34.836513, -0.307720) |e|*Ang

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

Kinetic:       +572.836082
Potential:     -663.578955
External:        +0.000000
XC:            -546.738263
Entropy (-ST):   -1.663613
Local:          +27.148758
--------------------------
Free energy:   -611.995992
Extrapolated:  -611.164185

Fermi level: -5.45091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53818    0.15674
  0   310     -5.49856    0.13709
  0   311     -5.48468    0.12969
  0   312     -5.45812    0.11511

  1   309     -5.66349    0.39706
  1   310     -5.62096    0.37582
  1   311     -5.61055    0.36956
  1   312     -5.57358    0.34366



Forces in eV/Ang:
  0 O     0.00000   -0.00455    0.08494
  1 Re   -0.00000    0.13968   -2.95463
  2 Re    0.00000   -0.02386    1.95920
  3 O     3.38342    0.00168   -0.49352
  4 O    -3.38342    0.00168   -0.49352
  5 O     0.00000   -0.13708    3.51491
  6 O    -0.00000    0.10007   -3.02590
  7 Re    0.00000   -0.04255   -0.25562
  8 Re   -0.00000    0.32966   -0.95066
  9 O     3.44665   -0.06369   -0.16173
 10 O    -3.44665   -0.06369   -0.16173
 11 O    -0.00000    0.19929    2.73781
 12 O     0.00000   -0.01329   -0.11495
 13 Re   -0.00000    0.00900   -0.04660
 14 Re    0.00000   -0.03288   -0.02090
 15 O     0.02217    0.02012    0.00678
 16 O    -0.02217    0.02012    0.00678
 17 O     0.00000   -0.53815    0.29442
 18 O     0.00000   -0.01840    0.04406
 19 Re    0.00000   -0.00468    0.09055
 20 Re   -0.00000    2.36739    4.12614
 21 O     0.06624   -0.10993   -0.17461
 22 O    -0.06624   -0.10993   -0.17461
 23 O    -0.00000    0.12363   -0.15820
 24 O    -0.00000    0.02054    0.10813
 25 Re   -0.00000    0.00389   -3.00016
 26 Re    0.00000   -0.00576    2.06282
 27 O     3.38849   -0.04338   -0.45558
 28 O    -3.38849   -0.04338   -0.45558
 29 O    -0.00000    0.06818    3.52008
 30 O     0.00000   -0.03123   -3.06371
 31 Re    0.00000   -0.03617   -0.22677
 32 Re    0.00000   -0.21626   -1.10480
 33 O     3.58314   -0.04673   -0.26540
 34 O    -3.58314   -0.04673   -0.26540
 35 O     0.00000   -0.04953    2.96047
 36 O     0.00000   -0.03736   -0.05130
 37 Re   -0.00000    0.25803    0.26675
 38 Re    0.00000   -0.00684   -0.03802
 39 O     0.02307   -0.03030   -0.01199
 40 O    -0.02307   -0.03030   -0.01199
 41 O    -0.00000    0.20936   -0.65723
 42 O     0.00000   -0.00098   -0.01685
 43 Re    0.00000   -0.31845    0.11732
 44 Re    0.00000   -1.01859   -0.99074
 45 O     0.69015   -0.07410   -0.52439
 46 O    -0.69015   -0.07410   -0.52439
 47 O     0.00000   -0.01817    0.07959
 48 O     0.00000   -0.01992    0.12903
 49 Re    0.00000   -0.10800   -2.95263
 50 Re   -0.00000    0.02809    1.95494
 51 O     3.38396    0.04335   -0.45548
 52 O    -3.38396    0.04335   -0.45548
 53 O     0.00000   -0.00260    3.49193
 54 O     0.00000   -0.06915   -3.00340
 55 Re   -0.00000    0.06329   -0.16655
 56 Re    0.00000   -0.00503   -0.38043
 57 O     3.45910    0.09364   -0.15246
 58 O    -3.45910    0.09364   -0.15246
 59 O     0.00000   -0.10629    2.65840
 60 O     0.00000   -0.02997   -0.12099
 61 Re    0.00000   -0.15456    0.28244
 62 Re   -0.00000    0.02673    0.02217
 63 O    -0.00859   -0.00151   -0.04044
 64 O     0.00859   -0.00151   -0.04044
 65 O    -0.00000    0.02407    0.08484
 66 O     0.00000   -0.00879   -0.00729
 67 Re   -0.00000    0.21907    0.08248
 68 Re    0.00000   -0.67764    0.13578
 69 O     0.41239    0.19488    0.09800
 70 O    -0.41239    0.19488    0.09800
 71 O     0.00000   -0.01281   -0.10918
 72 N    -0.00000    2.40664   -0.44289
 73 N     0.00000   -1.95786   -1.52366
 74 O     0.00000   -0.38783   -1.52064
 75 O     0.00000   -0.52195    1.38812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.110766   24.497808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.638490   24.692928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.787224   25.868682    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.497081   25.608113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:39:34  -3.35   +inf  -611.240882    3      1      
iter:   2  16:42:05  -3.04  -2.73  -612.544489    4      1      
iter:   3  16:44:36  -3.23  -1.97  -611.324583    4      1      
iter:   4  16:47:07  -3.78  -2.44  -611.202566    3      1      
iter:   5  16:49:38  -4.57  -3.32  -611.203488    3      1      
iter:   6  16:52:10  -5.07  -3.65  -611.202347    2      1      
iter:   7  16:54:41  -5.27  -4.01  -611.202352    2      1      
iter:   8  16:57:12  -5.41  -3.97  -611.201808    2      1      
iter:   9  16:59:43  -5.69  -4.41  -611.201918    2      1      
iter:  10  17:02:14  -6.12  -4.32  -611.201705    2      1      
iter:  11  17:04:46  -6.26  -4.09  -611.201699    2      1      
iter:  12  17:07:17  -6.64  -4.41  -611.201836    2      1      
iter:  13  17:09:49  -6.76  -4.72  -611.201794    2      1      
iter:  14  17:12:20  -6.98  -4.88  -611.201691    2      1      
iter:  15  17:14:51  -7.25  -4.62  -611.201879    2      1      
iter:  16  17:17:22  -7.49  -4.66  -611.201766    2      1      

Converged after 16 iterations.

Dipole moment: (-55.729665, -34.834969, -0.311130) |e|*Ang

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

Kinetic:       +573.031682
Potential:     -663.747394
External:        +0.000000
XC:            -546.802089
Entropy (-ST):   -1.662238
Local:          +27.147153
--------------------------
Free energy:   -612.032885
Extrapolated:  -611.201766

Fermi level: -5.45401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.54133    0.15675
  0   310     -5.50175    0.13714
  0   311     -5.48775    0.12968
  0   312     -5.46099    0.11498

  1   309     -5.66664    0.39708
  1   310     -5.62473    0.37621
  1   311     -5.61368    0.36958
  1   312     -5.57671    0.34368



Forces in eV/Ang:
  0 O     0.00000   -0.00450    0.08494
  1 Re   -0.00000    0.13964   -2.95439
  2 Re    0.00000   -0.02391    1.95989
  3 O     3.38316    0.00172   -0.49377
  4 O    -3.38316    0.00172   -0.49377
  5 O     0.00000   -0.13695    3.51542
  6 O    -0.00000    0.10009   -3.02572
  7 Re    0.00000   -0.04249   -0.25567
  8 Re   -0.00000    0.33046   -0.94996
  9 O     3.44685   -0.06374   -0.16174
 10 O    -3.44685   -0.06374   -0.16174
 11 O    -0.00000    0.19908    2.73779
 12 O     0.00000   -0.01501   -0.11772
 13 Re   -0.00000    0.01132   -0.04802
 14 Re    0.00000   -0.03304   -0.02163
 15 O     0.02261    0.02016    0.00683
 16 O    -0.02261    0.02016    0.00683
 17 O     0.00000   -0.53716    0.28243
 18 O     0.00000   -0.01824    0.04491
 19 Re    0.00000   -0.00351    0.09211
 20 Re   -0.00000    2.38864    4.17230
 21 O     0.06488   -0.11451   -0.18024
 22 O    -0.06488   -0.11451   -0.18024
 23 O    -0.00000    0.12453   -0.16065
 24 O    -0.00000    0.02052    0.10808
 25 Re   -0.00000    0.00405   -3.00002
 26 Re    0.00000   -0.00575    2.06364
 27 O     3.38825   -0.04341   -0.45584
 28 O    -3.38825   -0.04341   -0.45584
 29 O    -0.00000    0.06794    3.52075
 30 O     0.00000   -0.03122   -3.06342
 31 Re    0.00000   -0.03607   -0.22696
 32 Re    0.00000   -0.21678   -1.10426
 33 O     3.58344   -0.04675   -0.26559
 34 O    -3.58344   -0.04675   -0.26559
 35 O     0.00000   -0.04947    2.96075
 36 O     0.00000   -0.03619   -0.05307
 37 Re   -0.00000    0.25657    0.27061
 38 Re    0.00000   -0.00669   -0.03894
 39 O     0.02364   -0.03028   -0.01232
 40 O    -0.02364   -0.03028   -0.01232
 41 O    -0.00000    0.20253   -0.66295
 42 O     0.00000   -0.00029   -0.01632
 43 Re    0.00000   -0.32234    0.12189
 44 Re    0.00000   -0.99228   -1.04895
 45 O     0.70199   -0.06779   -0.53193
 46 O    -0.70199   -0.06779   -0.53193
 47 O     0.00000   -0.01830    0.07859
 48 O     0.00000   -0.01994    0.12896
 49 Re    0.00000   -0.10812   -2.95243
 50 Re   -0.00000    0.02809    1.95567
 51 O     3.38370    0.04335   -0.45573
 52 O    -3.38370    0.04335   -0.45573
 53 O     0.00000   -0.00244    3.49241
 54 O     0.00000   -0.06914   -3.00305
 55 Re   -0.00000    0.06314   -0.16650
 56 Re    0.00000   -0.00527   -0.38072
 57 O     3.45931    0.09378   -0.15261
 58 O    -3.45931    0.09378   -0.15261
 59 O     0.00000   -0.10619    2.65817
 60 O     0.00000   -0.03094   -0.12007
 61 Re    0.00000   -0.15391    0.28392
 62 Re   -0.00000    0.02698    0.02156
 63 O    -0.00892   -0.00166   -0.04088
 64 O     0.00892   -0.00166   -0.04088
 65 O    -0.00000    0.02515    0.08517
 66 O     0.00000   -0.00895   -0.00626
 67 Re   -0.00000    0.21985    0.08474
 68 Re    0.00000   -0.68799    0.13064
 69 O     0.41352    0.19754    0.09500
 70 O    -0.41352    0.19754    0.09500
 71 O     0.00000   -0.01290   -0.11116
 72 N    -0.00000    2.39330   -0.35266
 73 N     0.00000   -1.93747   -1.46074
 74 O     0.00000   -0.33999   -1.54253
 75 O     0.00000   -0.44537    1.38591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.106621   24.496449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.648209   24.704754    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.793564   25.879131    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.498783   25.604839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:57  -3.04   +inf  -611.190765    3      1      
iter:   2  17:42:29  -2.89  -2.69  -613.549512    3      1      
iter:   3  17:44:59  -3.15  -1.82  -611.153516    3      1      
iter:   4  17:47:30  -3.96  -2.91  -611.135011    3      1      
iter:   5  17:50:01  -4.62  -3.35  -611.130790    3      1      
iter:   6  17:52:32  -4.93  -3.75  -611.130770    2      1      
iter:   7  17:55:04  -4.98  -3.97  -611.130240    2      1      
iter:   8  17:57:35  -5.26  -4.07  -611.130115    2      1      
iter:   9  18:00:07  -5.34  -4.16  -611.130798    2      1      
iter:  10  18:02:38  -5.78  -3.86  -611.129982    2      1      
iter:  11  18:05:10  -6.04  -3.96  -611.129784    2      1      
iter:  12  18:07:42  -6.15  -3.94  -611.130434    2      1      
iter:  13  18:10:13  -6.42  -4.13  -611.130034    2      1      
iter:  14  18:12:44  -6.29  -4.33  -611.130227    2      1      
iter:  15  18:15:15  -6.53  -4.53  -611.130201    2      1      
iter:  16  18:17:46  -6.92  -4.64  -611.130129    2      1      
iter:  17  18:20:17  -7.09  -4.56  -611.130093    2      1      
iter:  18  18:22:48  -7.26  -4.62  -611.130304    2      1      
iter:  19  18:25:19  -7.39  -4.41  -611.130117    2      1      
iter:  20  18:27:51  -7.48  -4.91  -611.130181    2      1      

Converged after 20 iterations.

Dipole moment: (-55.729719, -34.838760, -0.304569) |e|*Ang

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

Kinetic:       +573.463754
Potential:     -664.091604
External:        +0.000000
XC:            -546.818291
Entropy (-ST):   -1.664977
Local:          +27.148449
--------------------------
Free energy:   -611.962670
Extrapolated:  -611.130181

Fermi level: -5.44818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53532    0.15667
  0   310     -5.49585    0.13710
  0   311     -5.48185    0.12964
  0   312     -5.45581    0.11535

  1   309     -5.66037    0.39690
  1   310     -5.61747    0.37538
  1   311     -5.60797    0.36966
  1   312     -5.57099    0.34377



Forces in eV/Ang:
  0 O     0.00000   -0.00452    0.08481
  1 Re   -0.00000    0.13987   -2.95553
  2 Re    0.00000   -0.02378    1.95793
  3 O     3.38300    0.00166   -0.49431
  4 O    -3.38300    0.00166   -0.49431
  5 O     0.00000   -0.13714    3.51405
  6 O    -0.00000    0.10000   -3.02782
  7 Re    0.00000   -0.04267   -0.25638
  8 Re   -0.00000    0.32881   -0.95195
  9 O     3.44688   -0.06367   -0.16191
 10 O    -3.44688   -0.06367   -0.16191
 11 O    -0.00000    0.19947    2.73728
 12 O     0.00000   -0.01303   -0.11410
 13 Re   -0.00000    0.00930   -0.04660
 14 Re    0.00000   -0.03308   -0.02006
 15 O     0.02193    0.01999    0.00709
 16 O    -0.02193    0.01999    0.00709
 17 O     0.00000   -0.54658    0.29526
 18 O     0.00000   -0.01848    0.04369
 19 Re    0.00000   -0.00503    0.08875
 20 Re   -0.00000    2.36636    4.07702
 21 O     0.06899   -0.10487   -0.16836
 22 O    -0.06899   -0.10487   -0.16836
 23 O    -0.00000    0.12343   -0.15449
 24 O    -0.00000    0.02054    0.10803
 25 Re   -0.00000    0.00380   -3.00093
 26 Re    0.00000   -0.00578    2.06159
 27 O     3.38808   -0.04337   -0.45632
 28 O    -3.38808   -0.04337   -0.45632
 29 O    -0.00000    0.06825    3.51875
 30 O     0.00000   -0.03131   -3.06554
 31 Re    0.00000   -0.03619   -0.22748
 32 Re    0.00000   -0.21593   -1.10636
 33 O     3.58312   -0.04676   -0.26554
 34 O    -3.58312   -0.04676   -0.26554
 35 O     0.00000   -0.04949    2.95980
 36 O     0.00000   -0.03845   -0.05022
 37 Re   -0.00000    0.26332    0.26542
 38 Re    0.00000   -0.00666   -0.03854
 39 O     0.02292   -0.03035   -0.01106
 40 O    -0.02292   -0.03035   -0.01106
 41 O    -0.00000    0.20915   -0.66908
 42 O     0.00000   -0.00158   -0.01591
 43 Re    0.00000   -0.31713    0.11366
 44 Re    0.00000   -1.01700   -1.13374
 45 O     0.68062   -0.08419   -0.51919
 46 O    -0.68062   -0.08419   -0.51919
 47 O     0.00000   -0.01818    0.08038
 48 O     0.00000   -0.01991    0.12906
 49 Re    0.00000   -0.10796   -2.95344
 50 Re   -0.00000    0.02806    1.95369
 51 O     3.38354    0.04336   -0.45625
 52 O    -3.38354    0.04336   -0.45625
 53 O     0.00000   -0.00287    3.49107
 54 O     0.00000   -0.06911   -3.00536
 55 Re   -0.00000    0.06339   -0.16731
 56 Re    0.00000   -0.00479   -0.38070
 57 O     3.45932    0.09351   -0.15265
 58 O    -3.45932    0.09351   -0.15265
 59 O     0.00000   -0.10627    2.65814
 60 O     0.00000   -0.02993   -0.12247
 61 Re    0.00000   -0.15575    0.28127
 62 Re   -0.00000    0.02663    0.02270
 63 O    -0.00859   -0.00151   -0.03975
 64 O     0.00859   -0.00151   -0.03975
 65 O    -0.00000    0.02276    0.08670
 66 O     0.00000   -0.00913   -0.00787
 67 Re   -0.00000    0.21927    0.08149
 68 Re    0.00000   -0.66657    0.14049
 69 O     0.41158    0.19232    0.09797
 70 O    -0.41158    0.19232    0.09797
 71 O     0.00000   -0.01212   -0.10621
 72 N    -0.00000    2.49230   -0.29529
 73 N     0.00000   -2.01247   -1.62352
 74 O     0.00000   -0.39092   -1.39490
 75 O     0.00000   -0.47458    1.42212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.105926   24.496685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.649255   24.705289    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.789647   25.882094    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.497453   25.605132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:53  -4.00   +inf  -611.138488    3      1      
iter:   2  18:40:23  -3.33  -2.86  -611.974813    2      1      
iter:   3  18:42:54  -3.70  -2.08  -611.132599    3      1      
iter:   4  18:45:24  -4.05  -3.09  -611.134100    2      1      
iter:   5  18:47:56  -4.48  -3.13  -611.122903    3      1      
iter:   6  18:50:27  -5.08  -4.00  -611.123208    2      1      
iter:   7  18:52:58  -5.42  -4.41  -611.123150    2      1      
iter:   8  18:55:30  -5.68  -4.46  -611.123125    2      1      
iter:   9  18:58:03  -6.00  -4.46  -611.123232    2      1      
iter:  10  19:00:34  -6.18  -4.53  -611.122983    2      1      
iter:  11  19:03:05  -6.41  -4.24  -611.123276    2      1      
iter:  12  19:05:38  -6.71  -4.50  -611.123269    2      1      
iter:  13  19:08:06  -7.01  -4.74  -611.123260    2      1      
iter:  14  19:10:33  -7.25  -4.88  -611.123229    2      1      
iter:  15  19:13:01  -7.57  -5.07  -611.123284    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729821, -34.835314, -0.308063) |e|*Ang

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

Kinetic:       +573.321875
Potential:     -663.989257
External:        +0.000000
XC:            -546.769144
Entropy (-ST):   -1.665504
Local:          +27.145994
--------------------------
Free energy:   -611.956036
Extrapolated:  -611.123284

Fermi level: -5.45159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53872    0.15667
  0   310     -5.49920    0.13707
  0   311     -5.48525    0.12964
  0   312     -5.45931    0.11540

  1   309     -5.66374    0.39688
  1   310     -5.62080    0.37534
  1   311     -5.61134    0.36963
  1   312     -5.57437    0.34375



Forces in eV/Ang:
  0 O     0.00000   -0.00458    0.08518
  1 Re   -0.00000    0.13986   -2.95565
  2 Re    0.00000   -0.02376    1.95811
  3 O     3.38274    0.00166   -0.49402
  4 O    -3.38274    0.00166   -0.49402
  5 O     0.00000   -0.13701    3.51368
  6 O    -0.00000    0.09990   -3.02890
  7 Re    0.00000   -0.04265   -0.25687
  8 Re   -0.00000    0.32866   -0.95169
  9 O     3.44666   -0.06364   -0.16244
 10 O    -3.44666   -0.06364   -0.16244
 11 O    -0.00000    0.19946    2.73741
 12 O     0.00000   -0.01326   -0.11359
 13 Re   -0.00000    0.00991   -0.04775
 14 Re    0.00000   -0.03302   -0.02043
 15 O     0.02183    0.02005    0.00669
 16 O    -0.02183    0.02005    0.00669
 17 O     0.00000   -0.55019    0.29701
 18 O     0.00000   -0.01779    0.04397
 19 Re    0.00000   -0.00507    0.08927
 20 Re   -0.00000    2.36771    4.05212
 21 O     0.06965   -0.10470   -0.16787
 22 O    -0.06965   -0.10470   -0.16787
 23 O    -0.00000    0.12319   -0.15781
 24 O    -0.00000    0.02056    0.10837
 25 Re   -0.00000    0.00390   -3.00104
 26 Re    0.00000   -0.00575    2.06173
 27 O     3.38780   -0.04336   -0.45605
 28 O    -3.38780   -0.04336   -0.45605
 29 O    -0.00000    0.06814    3.51860
 30 O     0.00000   -0.03132   -3.06677
 31 Re    0.00000   -0.03631   -0.22773
 32 Re    0.00000   -0.21574   -1.10615
 33 O     3.58284   -0.04679   -0.26599
 34 O    -3.58284   -0.04679   -0.26599
 35 O     0.00000   -0.04948    2.95970
 36 O     0.00000   -0.03858   -0.04945
 37 Re   -0.00000    0.26418    0.26533
 38 Re    0.00000   -0.00680   -0.03795
 39 O     0.02298   -0.03034   -0.01149
 40 O    -0.02298   -0.03034   -0.01149
 41 O    -0.00000    0.20948   -0.67117
 42 O     0.00000   -0.00160   -0.01619
 43 Re    0.00000   -0.31643    0.11423
 44 Re    0.00000   -1.01322   -1.12737
 45 O     0.67965   -0.08373   -0.52051
 46 O    -0.67965   -0.08373   -0.52051
 47 O     0.00000   -0.01781    0.07925
 48 O     0.00000   -0.01989    0.12944
 49 Re    0.00000   -0.10802   -2.95354
 50 Re   -0.00000    0.02802    1.95388
 51 O     3.38328    0.04335   -0.45598
 52 O    -3.38328    0.04335   -0.45598
 53 O     0.00000   -0.00293    3.49110
 54 O     0.00000   -0.06903   -3.00641
 55 Re   -0.00000    0.06346   -0.16775
 56 Re    0.00000   -0.00490   -0.38013
 57 O     3.45913    0.09350   -0.15321
 58 O    -3.45913    0.09350   -0.15321
 59 O     0.00000   -0.10621    2.65826
 60 O     0.00000   -0.02998   -0.12265
 61 Re    0.00000   -0.15558    0.28104
 62 Re   -0.00000    0.02655    0.02273
 63 O    -0.00858   -0.00160   -0.04013
 64 O     0.00858   -0.00160   -0.04013
 65 O    -0.00000    0.02333    0.08639
 66 O     0.00000   -0.00936   -0.00805
 67 Re   -0.00000    0.21905    0.08252
 68 Re    0.00000   -0.66565    0.13971
 69 O     0.41188    0.19220    0.09951
 70 O    -0.41188    0.19220    0.09951
 71 O     0.00000   -0.01263   -0.10777
 72 N    -0.00000    2.47341   -0.29892
 73 N     0.00000   -1.95992   -1.45637
 74 O     0.00000   -0.34784   -1.56785
 75 O     0.00000   -0.45736    1.43595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.103905   24.496988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.653075   24.706510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.783611   25.885093    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.496360   25.604963    ( 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  19:25:40  -3.63   +inf  -611.128147    3      1      
iter:   2  19:28:12  -3.10  -2.79  -612.592650    3      1      
iter:   3  19:30:54  -3.45  -1.96  -611.115839    3      1      
iter:   4  19:33:37  -3.96  -3.08  -611.111333    3      1      
iter:   5  19:36:21  -4.36  -3.29  -611.105660    3      1      
iter:   6  19:39:04  -4.80  -4.18  -611.105726    2      1      
iter:   7  19:41:50  -5.12  -4.34  -611.105672    2      1      
iter:   8  19:44:34  -5.46  -4.42  -611.105659    2      1      
iter:   9  19:47:19  -5.79  -4.63  -611.105809    2      1      
iter:  10  19:50:04  -5.95  -4.34  -611.105310    2      1      
iter:  11  19:52:48  -6.36  -4.02  -611.105661    2      1      
iter:  12  19:55:32  -6.57  -4.61  -611.105669    2      1      
iter:  13  19:58:15  -6.78  -4.76  -611.105747    1      1      
iter:  14  20:01:00  -7.03  -4.70  -611.105718    2      1      
iter:  15  20:03:44  -7.35  -4.91  -611.105723    2      1      
iter:  16  20:06:28  -7.28  -4.87  -611.105575    2      1      
iter:  17  20:09:12  -7.62  -4.66  -611.105735    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729905, -34.832738, -0.309501) |e|*Ang

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

Kinetic:       +573.260735
Potential:     -663.934403
External:        +0.000000
XC:            -546.745964
Entropy (-ST):   -1.666773
Local:          +27.147283
--------------------------
Free energy:   -611.939122
Extrapolated:  -611.105735

Fermi level: -5.45283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53990    0.15664
  0   310     -5.50030    0.13700
  0   311     -5.48652    0.12965
  0   312     -5.46080    0.11553

  1   309     -5.66498    0.39688
  1   310     -5.62166    0.37511
  1   311     -5.61253    0.36960
  1   312     -5.57553    0.34369



Forces in eV/Ang:
  0 O     0.00000   -0.00460    0.08502
  1 Re   -0.00000    0.13999   -2.95546
  2 Re    0.00000   -0.02370    1.95877
  3 O     3.38298    0.00164   -0.49402
  4 O    -3.38298    0.00164   -0.49402
  5 O     0.00000   -0.13718    3.51399
  6 O    -0.00000    0.09996   -3.02796
  7 Re    0.00000   -0.04274   -0.25686
  8 Re   -0.00000    0.32824   -0.95174
  9 O     3.44657   -0.06363   -0.16270
 10 O    -3.44657   -0.06363   -0.16270
 11 O    -0.00000    0.19954    2.73708
 12 O     0.00000   -0.01264   -0.11307
 13 Re   -0.00000    0.01179   -0.04869
 14 Re    0.00000   -0.03295   -0.02018
 15 O     0.02184    0.01992    0.00610
 16 O    -0.02184    0.01992    0.00610
 17 O     0.00000   -0.55883    0.29134
 18 O     0.00000   -0.01799    0.04380
 19 Re    0.00000   -0.00495    0.08787
 20 Re   -0.00000    2.36984    4.02651
 21 O     0.07218   -0.10168   -0.16571
 22 O    -0.07218   -0.10168   -0.16571
 23 O    -0.00000    0.12297   -0.15827
 24 O    -0.00000    0.02058    0.10817
 25 Re   -0.00000    0.00399   -3.00071
 26 Re    0.00000   -0.00575    2.06235
 27 O     3.38803   -0.04336   -0.45604
 28 O    -3.38803   -0.04336   -0.45604
 29 O    -0.00000    0.06815    3.51893
 30 O     0.00000   -0.03140   -3.06586
 31 Re    0.00000   -0.03636   -0.22764
 32 Re    0.00000   -0.21530   -1.10621
 33 O     3.58258   -0.04684   -0.26619
 34 O    -3.58258   -0.04684   -0.26619
 35 O     0.00000   -0.04947    2.95938
 36 O     0.00000   -0.03919   -0.04898
 37 Re   -0.00000    0.26549    0.26466
 38 Re    0.00000   -0.00671   -0.03815
 39 O     0.02279   -0.03035   -0.01170
 40 O    -0.02279   -0.03035   -0.01170
 41 O    -0.00000    0.21163   -0.67332
 42 O     0.00000   -0.00168   -0.01676
 43 Re    0.00000   -0.31516    0.11218
 44 Re    0.00000   -1.01669   -1.13521
 45 O     0.67188   -0.08670   -0.51745
 46 O    -0.67188   -0.08670   -0.51745
 47 O     0.00000   -0.01770    0.07866
 48 O     0.00000   -0.01986    0.12936
 49 Re    0.00000   -0.10813   -2.95332
 50 Re   -0.00000    0.02800    1.95453
 51 O     3.38352    0.04336   -0.45597
 52 O    -3.38352    0.04336   -0.45597
 53 O     0.00000   -0.00294    3.49155
 54 O     0.00000   -0.06909   -3.00556
 55 Re   -0.00000    0.06354   -0.16778
 56 Re    0.00000   -0.00510   -0.37937
 57 O     3.45908    0.09344   -0.15347
 58 O    -3.45908    0.09344   -0.15347
 59 O     0.00000   -0.10613    2.65823
 60 O     0.00000   -0.03032   -0.12430
 61 Re    0.00000   -0.15571    0.28012
 62 Re   -0.00000    0.02626    0.02291
 63 O    -0.00850   -0.00154   -0.04054
 64 O     0.00850   -0.00154   -0.04054
 65 O    -0.00000    0.02363    0.08835
 66 O     0.00000   -0.00932   -0.00879
 67 Re   -0.00000    0.21885    0.08151
 68 Re    0.00000   -0.65762    0.14064
 69 O     0.41186    0.18976    0.10108
 70 O    -0.41186    0.18976    0.10108
 71 O     0.00000   -0.01299   -0.10659
 72 N    -0.00000    2.49371   -0.31560
 73 N     0.00000   -1.96887   -1.37145
 74 O     0.00000   -0.27566   -1.61288
 75 O     0.00000   -0.44727    1.45514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.100693   24.497244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.655192   24.709772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.786003   25.888014    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.495814   25.604225    ( 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  20:23:01  -4.00   +inf  -611.094392    2      1      
iter:   2  20:25:43  -3.33  -2.88  -612.055565    3      1      
iter:   3  20:28:26  -3.63  -2.04  -611.086572    3      1      
iter:   4  20:31:10  -4.25  -3.34  -611.082792    2      1      
iter:   5  20:33:53  -4.66  -4.01  -611.082216    2      1      
iter:   6  20:36:38  -5.09  -4.11  -611.082275    2      1      
iter:   7  20:39:22  -5.48  -4.32  -611.082305    2      1      
iter:   8  20:42:07  -5.71  -4.51  -611.082266    2      1      
iter:   9  20:44:52  -6.04  -4.70  -611.082345    2      1      
iter:  10  20:47:36  -6.28  -4.69  -611.082206    2      1      
iter:  11  20:50:20  -6.66  -4.53  -611.082411    2      1      
iter:  12  20:53:04  -6.89  -4.60  -611.082377    2      1      
iter:  13  20:55:47  -7.05  -4.75  -611.082323    2      1      
iter:  14  20:58:31  -7.28  -4.84  -611.082275    2      1      
iter:  15  21:01:15  -7.61  -5.00  -611.082320    2      1      

Converged after 15 iterations.

Dipole moment: (-55.729948, -34.833590, -0.308118) |e|*Ang

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

Kinetic:       +573.301156
Potential:     -663.959144
External:        +0.000000
XC:            -546.739709
Entropy (-ST):   -1.667707
Local:          +27.149230
--------------------------
Free energy:   -611.916174
Extrapolated:  -611.082320

Fermi level: -5.45154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53866    0.15667
  0   310     -5.49875    0.13687
  0   311     -5.48529    0.12969
  0   312     -5.45956    0.11557

  1   309     -5.66369    0.39688
  1   310     -5.61987    0.37482
  1   311     -5.61118    0.36956
  1   312     -5.57421    0.34367



Forces in eV/Ang:
  0 O     0.00000   -0.00459    0.08467
  1 Re   -0.00000    0.14018   -2.95526
  2 Re    0.00000   -0.02367    1.95902
  3 O     3.38296    0.00163   -0.49379
  4 O    -3.38296    0.00163   -0.49379
  5 O     0.00000   -0.13714    3.51442
  6 O    -0.00000    0.10002   -3.02777
  7 Re    0.00000   -0.04280   -0.25684
  8 Re   -0.00000    0.32787   -0.95186
  9 O     3.44663   -0.06359   -0.16249
 10 O    -3.44663   -0.06359   -0.16249
 11 O    -0.00000    0.19964    2.73736
 12 O     0.00000   -0.01231   -0.11145
 13 Re   -0.00000    0.01061   -0.04782
 14 Re    0.00000   -0.03282   -0.01924
 15 O     0.02174    0.01986    0.00652
 16 O    -0.02174    0.01986    0.00652
 17 O     0.00000   -0.55957    0.29581
 18 O     0.00000   -0.01814    0.04422
 19 Re    0.00000   -0.00533    0.08729
 20 Re   -0.00000    2.36206    3.99802
 21 O     0.07327   -0.09945   -0.16245
 22 O    -0.07327   -0.09945   -0.16245
 23 O    -0.00000    0.12234   -0.15692
 24 O    -0.00000    0.02059    0.10788
 25 Re   -0.00000    0.00385   -3.00039
 26 Re    0.00000   -0.00576    2.06258
 27 O     3.38800   -0.04336   -0.45581
 28 O    -3.38800   -0.04336   -0.45581
 29 O    -0.00000    0.06820    3.51926
 30 O     0.00000   -0.03143   -3.06569
 31 Re    0.00000   -0.03640   -0.22761
 32 Re    0.00000   -0.21517   -1.10635
 33 O     3.58252   -0.04679   -0.26595
 34 O    -3.58252   -0.04679   -0.26595
 35 O     0.00000   -0.04951    2.95963
 36 O     0.00000   -0.03958   -0.04759
 37 Re   -0.00000    0.26670    0.26407
 38 Re    0.00000   -0.00678   -0.03722
 39 O     0.02253   -0.03032   -0.01123
 40 O    -0.02253   -0.03032   -0.01123
 41 O    -0.00000    0.21620   -0.67537
 42 O     0.00000   -0.00205   -0.01661
 43 Re    0.00000   -0.31346    0.11024
 44 Re    0.00000   -1.03590   -1.14357
 45 O     0.66591   -0.09148   -0.51369
 46 O    -0.66591   -0.09148   -0.51369
 47 O     0.00000   -0.01789    0.07901
 48 O     0.00000   -0.01988    0.12911
 49 Re    0.00000   -0.10819   -2.95312
 50 Re   -0.00000    0.02800    1.95480
 51 O     3.38350    0.04336   -0.45575
 52 O    -3.38350    0.04336   -0.45575
 53 O     0.00000   -0.00302    3.49184
 54 O     0.00000   -0.06916   -3.00544
 55 Re   -0.00000    0.06364   -0.16788
 56 Re    0.00000   -0.00494   -0.37898
 57 O     3.45910    0.09335   -0.15323
 58 O    -3.45910    0.09335   -0.15323
 59 O     0.00000   -0.10612    2.65868
 60 O     0.00000   -0.02942   -0.12453
 61 Re    0.00000   -0.15665    0.27953
 62 Re   -0.00000    0.02605    0.02381
 63 O    -0.00849   -0.00154   -0.04014
 64 O     0.00849   -0.00154   -0.04014
 65 O    -0.00000    0.02384    0.08968
 66 O     0.00000   -0.00906   -0.00871
 67 Re   -0.00000    0.21855    0.08116
 68 Re    0.00000   -0.65399    0.14306
 69 O     0.41116    0.18745    0.10451
 70 O    -0.41116    0.18745    0.10451
 71 O     0.00000   -0.01236   -0.10529
 72 N    -0.00000    2.52928   -0.34139
 73 N     0.00000   -1.95755   -1.37319
 74 O     0.00000   -0.31160   -1.58095
 75 O     0.00000   -0.44842    1.47663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.082647   24.498474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.670466   24.728639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.794443   25.905568    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.493437   25.600278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:26  -2.52   +inf  -611.062454    3      1      
iter:   2  21:26:08  -2.62  -2.55  -614.597044    4      1      
iter:   3  21:28:52  -2.78  -1.73  -611.274003    3      1      
iter:   4  21:31:35  -3.43  -2.28  -610.964109    3      1      
iter:   5  21:34:20  -4.12  -2.98  -610.944406    3      1      
iter:   6  21:37:04  -4.62  -3.24  -610.942742    2      1      
iter:   7  21:39:50  -4.59  -3.53  -610.941776    2      1      
iter:   8  21:42:34  -4.68  -3.67  -610.940493    2      1      
iter:   9  21:45:19  -4.77  -3.84  -610.942646    2      1      
iter:  10  21:48:03  -5.12  -3.51  -610.940714    2      1      
iter:  11  21:50:48  -5.47  -3.57  -610.940731    2      1      
iter:  12  21:53:32  -5.77  -4.08  -610.940893    2      1      
iter:  13  21:56:16  -5.72  -4.18  -610.940525    2      1      
iter:  14  21:59:01  -5.91  -3.89  -610.940958    2      1      
iter:  15  22:01:46  -6.23  -4.31  -610.940727    2      1      
iter:  16  22:04:31  -6.47  -4.45  -610.941037    2      1      
iter:  17  22:07:10  -6.72  -4.16  -610.940862    2      1      
iter:  18  22:09:53  -6.82  -4.44  -610.940726    2      1      
iter:  19  22:12:38  -6.98  -4.73  -610.940796    2      1      
iter:  20  22:15:21  -7.13  -4.75  -610.940764    2      1      
iter:  21  22:18:05  -7.26  -4.90  -610.940664    2      1      
iter:  22  22:20:49  -7.51  -4.58  -610.940835    2      1      

Converged after 22 iterations.

Dipole moment: (-55.730228, -34.837958, -0.300873) |e|*Ang

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

Kinetic:       +573.657731
Potential:     -664.209352
External:        +0.000000
XC:            -546.701215
Entropy (-ST):   -1.673655
Local:          +27.148828
--------------------------
Free energy:   -611.777663
Extrapolated:  -610.940835

Fermi level: -5.44515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53022    0.15571
  0   310     -5.49161    0.13646
  0   311     -5.47888    0.12967
  0   312     -5.45370    0.11586

  1   309     -5.65681    0.39667
  1   310     -5.61072    0.37318
  1   311     -5.60463    0.36946
  1   312     -5.56778    0.34363



Forces in eV/Ang:
  0 O     0.00000   -0.00452    0.08478
  1 Re   -0.00000    0.14084   -2.95656
  2 Re    0.00000   -0.02344    1.95567
  3 O     3.38271    0.00155   -0.49469
  4 O    -3.38271    0.00155   -0.49469
  5 O     0.00000   -0.13719    3.51234
  6 O    -0.00000    0.10019   -3.02997
  7 Re    0.00000   -0.04314   -0.25681
  8 Re   -0.00000    0.32501   -0.95396
  9 O     3.44645   -0.06347   -0.16249
 10 O    -3.44645   -0.06347   -0.16249
 11 O    -0.00000    0.20019    2.73616
 12 O     0.00000   -0.00930   -0.10437
 13 Re    0.00000    0.00520   -0.04629
 14 Re    0.00000   -0.03265   -0.01779
 15 O     0.02067    0.01943    0.00632
 16 O    -0.02067    0.01943    0.00632
 17 O     0.00000   -0.57069    0.32059
 18 O     0.00000   -0.01804    0.04436
 19 Re    0.00000   -0.00849    0.07945
 20 Re   -0.00000    2.30744    3.77898
 21 O     0.08316   -0.08461   -0.14873
 22 O    -0.08316   -0.08461   -0.14873
 23 O    -0.00000    0.11871   -0.15051
 24 O    -0.00000    0.02068    0.10827
 25 Re   -0.00000    0.00321   -3.00106
 26 Re    0.00000   -0.00583    2.05912
 27 O     3.38773   -0.04331   -0.45664
 28 O    -3.38773   -0.04331   -0.45664
 29 O    -0.00000    0.06851    3.51655
 30 O     0.00000   -0.03158   -3.06800
 31 Re    0.00000   -0.03664   -0.22727
 32 Re    0.00000   -0.21367   -1.10846
 33 O     3.58139   -0.04664   -0.26563
 34 O    -3.58139   -0.04664   -0.26563
 35 O     0.00000   -0.04967    2.95770
 36 O     0.00000   -0.04285   -0.04189
 37 Re   -0.00000    0.27584    0.25496
 38 Re    0.00000   -0.00707   -0.03630
 39 O     0.02098   -0.03013   -0.00983
 40 O    -0.02098   -0.03013   -0.00983
 41 O    -0.00000    0.24169   -0.68788
 42 O     0.00000   -0.00449   -0.01598
 43 Re    0.00000   -0.30058    0.09230
 44 Re    0.00000   -1.13308   -1.22014
 45 O     0.62635   -0.11582   -0.49281
 46 O    -0.62635   -0.11582   -0.49281
 47 O     0.00000   -0.01868    0.07767
 48 O     0.00000   -0.02004    0.12977
 49 Re    0.00000   -0.10816   -2.95434
 50 Re   -0.00000    0.02796    1.95147
 51 O     3.38327    0.04337   -0.45663
 52 O    -3.38327    0.04337   -0.45663
 53 O     0.00000   -0.00347    3.48967
 54 O     0.00000   -0.06945   -3.00801
 55 Re   -0.00000    0.06417   -0.16835
 56 Re    0.00000   -0.00422   -0.37760
 57 O     3.45877    0.09289   -0.15299
 58 O    -3.45877    0.09289   -0.15299
 59 O     0.00000   -0.10609    2.65839
 60 O     0.00000   -0.02469   -0.12948
 61 Re    0.00000   -0.16256    0.27362
 62 Re   -0.00000    0.02519    0.02579
 63 O    -0.00795   -0.00138   -0.03956
 64 O     0.00795   -0.00138   -0.03956
 65 O    -0.00000    0.02402    0.09532
 66 O     0.00000   -0.00905   -0.01079
 67 Re   -0.00000    0.21716    0.07365
 68 Re    0.00000   -0.62170    0.14869
 69 O     0.40902    0.17144    0.11771
 70 O    -0.40902    0.17144    0.11771
 71 O     0.00000   -0.01025   -0.09919
 72 N    -0.00000    2.74231   -0.40886
 73 N     0.00000   -1.93204   -1.41911
 74 O     0.00000   -0.35553   -1.44169
 75 O     0.00000   -0.49179    1.54515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.086482   24.497765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.666280   24.722648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.790168   25.898546    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.493831   25.600842    ( 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  22:43:30  -3.41   +inf  -611.188001    3      1      
iter:   2  22:46:13  -2.26  -2.34  -621.184728    4      1      
iter:   3  22:48:57  -2.57  -1.56  -610.993672    3      1      
iter:   4  22:51:40  -3.31  -2.90  -610.990067    3      1      
iter:   5  22:54:24  -3.93  -3.00  -610.984208    3      1      
iter:   6  22:57:08  -4.25  -3.43  -610.981961    2      1      
iter:   7  22:59:52  -4.63  -3.70  -610.982429    2      1      
iter:   8  23:02:36  -4.85  -3.87  -610.982246    2      1      
iter:   9  23:05:20  -5.13  -3.95  -610.981775    2      1      
iter:  10  23:08:04  -5.46  -4.18  -610.982072    2      1      
iter:  11  23:10:45  -5.78  -4.01  -610.981811    2      1      
iter:  12  23:13:22  -5.72  -4.16  -610.981267    2      1      
iter:  13  23:16:07  -6.16  -3.86  -610.981661    2      1      
iter:  14  23:18:53  -6.32  -4.40  -610.981528    2      1      
iter:  15  23:21:37  -6.44  -4.57  -610.981325    2      1      
iter:  16  23:24:22  -6.83  -4.36  -610.981547    2      1      
iter:  17  23:27:05  -6.94  -4.64  -610.981415    2      1      
iter:  18  23:29:49  -6.94  -4.60  -610.981479    2      1      
iter:  19  23:32:33  -7.18  -4.74  -610.981540    2      1      
iter:  20  23:35:14  -7.52  -4.95  -610.981531    2      1      

Converged after 20 iterations.

Dipole moment: (-55.730193, -34.839782, -0.300878) |e|*Ang

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

Kinetic:       +573.717786
Potential:     -664.251143
External:        +0.000000
XC:            -546.755558
Entropy (-ST):   -1.672113
Local:          +27.143440
--------------------------
Free energy:   -611.817588
Extrapolated:  -610.981531

Fermi level: -5.44462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53054    0.15611
  0   310     -5.49105    0.13645
  0   311     -5.47847    0.12974
  0   312     -5.45302    0.11577

  1   309     -5.65679    0.39688
  1   310     -5.61086    0.37358
  1   311     -5.60412    0.36947
  1   312     -5.56718    0.34358



Forces in eV/Ang:
  0 O     0.00000   -0.00455    0.08379
  1 Re   -0.00000    0.14074   -2.95520
  2 Re    0.00000   -0.02354    1.95909
  3 O     3.38337    0.00159   -0.49469
  4 O    -3.38337    0.00159   -0.49469
  5 O     0.00000   -0.13707    3.51480
  6 O    -0.00000    0.10020   -3.02483
  7 Re    0.00000   -0.04310   -0.25559
  8 Re   -0.00000    0.32604   -0.95244
  9 O     3.44628   -0.06357   -0.16226
 10 O    -3.44628   -0.06357   -0.16226
 11 O    -0.00000    0.19978    2.73658
 12 O     0.00000   -0.00986   -0.10651
 13 Re    0.00000    0.00763   -0.04709
 14 Re    0.00000   -0.03246   -0.01850
 15 O     0.02117    0.01948    0.00577
 16 O    -0.02117    0.01948    0.00577
 17 O     0.00000   -0.56904    0.30926
 18 O     0.00000   -0.01775    0.04412
 19 Re    0.00000   -0.00811    0.08136
 20 Re   -0.00000    2.32517    3.83472
 21 O     0.08083   -0.08965   -0.15214
 22 O    -0.08083   -0.08965   -0.15214
 23 O    -0.00000    0.11926   -0.15078
 24 O    -0.00000    0.02066    0.10722
 25 Re   -0.00000    0.00337   -2.99986
 26 Re    0.00000   -0.00580    2.06264
 27 O     3.38837   -0.04334   -0.45670
 28 O    -3.38837   -0.04334   -0.45670
 29 O    -0.00000    0.06836    3.51911
 30 O     0.00000   -0.03157   -3.06282
 31 Re    0.00000   -0.03644   -0.22614
 32 Re    0.00000   -0.21419   -1.10698
 33 O     3.58155   -0.04667   -0.26550
 34 O    -3.58155   -0.04667   -0.26550
 35 O     0.00000   -0.04965    2.95871
 36 O     0.00000   -0.04218   -0.04358
 37 Re   -0.00000    0.27311    0.25807
 38 Re    0.00000   -0.00685   -0.03720
 39 O     0.02146   -0.03018   -0.01088
 40 O    -0.02146   -0.03018   -0.01088
 41 O    -0.00000    0.23676   -0.68870
 42 O     0.00000   -0.00392   -0.01612
 43 Re    0.00000   -0.30385    0.09677
 44 Re    0.00000   -1.11899   -1.21821
 45 O     0.63971   -0.10859   -0.49914
 46 O    -0.63971   -0.10859   -0.49914
 47 O     0.00000   -0.01811    0.07849
 48 O     0.00000   -0.01999    0.12868
 49 Re    0.00000   -0.10821   -2.95305
 50 Re   -0.00000    0.02800    1.95490
 51 O     3.38390    0.04337   -0.45664
 52 O    -3.38390    0.04337   -0.45664
 53 O     0.00000   -0.00338    3.49216
 54 O     0.00000   -0.06944   -3.00278
 55 Re   -0.00000    0.06394   -0.16704
 56 Re    0.00000   -0.00447   -0.37697
 57 O     3.45868    0.09306   -0.15284
 58 O    -3.45868    0.09306   -0.15284
 59 O     0.00000   -0.10584    2.65853
 60 O     0.00000   -0.02582   -0.12819
 61 Re    0.00000   -0.16153    0.27541
 62 Re   -0.00000    0.02521    0.02464
 63 O    -0.00789   -0.00142   -0.04040
 64 O     0.00789   -0.00142   -0.04040
 65 O    -0.00000    0.02451    0.09400
 66 O     0.00000   -0.00928   -0.01036
 67 Re   -0.00000    0.21784    0.07692
 68 Re    0.00000   -0.63100    0.14724
 69 O     0.40918    0.17557    0.11709
 70 O    -0.40918    0.17557    0.11709
 71 O     0.00000   -0.01081   -0.09996
 72 N    -0.00000    2.65921   -0.37958
 73 N     0.00000   -1.99960   -1.56581
 74 O     0.00000   -0.32458   -1.37655
 75 O     0.00000   -0.48543    1.53326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.084072   24.496119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.662600   24.713310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.782271   25.889345    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.491210   25.599049    ( 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  23:41:02  -3.18   +inf  -611.055456    3      1      
iter:   2  23:43:45  -3.03  -2.73  -612.300911    4      1      
iter:   3  23:46:28  -3.12  -1.98  -611.267379    4      1      
iter:   4  23:49:12  -3.69  -2.29  -611.018640    3      1      
iter:   5  23:51:56  -4.40  -3.02  -611.014631    3      1      
iter:   6  23:54:39  -5.13  -3.50  -611.012523    2      1      
iter:   7  23:57:23  -5.22  -3.93  -611.012764    2      1      
iter:   8  00:00:07  -5.34  -3.78  -611.011735    2      1      
iter:   9  00:02:51  -5.70  -4.33  -611.011893    2      1      
iter:  10  00:05:33  -6.15  -4.25  -611.011666    2      1      
iter:  11  00:08:09  -6.36  -4.19  -611.011649    2      1      
iter:  12  00:10:53  -6.60  -4.36  -611.011669    2      1      
iter:  13  00:13:36  -6.59  -4.48  -611.011696    2      1      
iter:  14  00:16:20  -6.87  -4.71  -611.011596    2      1      
iter:  15  00:19:04  -7.12  -4.50  -611.011904    2      1      
iter:  16  00:21:48  -7.35  -4.41  -611.011663    2      1      
iter:  17  00:24:31  -7.50  -4.70  -611.011628    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730090, -34.838221, -0.304695) |e|*Ang

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

Kinetic:       +574.062835
Potential:     -664.535676
External:        +0.000000
XC:            -546.847725
Entropy (-ST):   -1.670702
Local:          +27.144290
--------------------------
Free energy:   -611.846979
Extrapolated:  -611.011628

Fermi level: -5.44801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53412    0.15620
  0   310     -5.49439    0.13642
  0   311     -5.48198    0.12980
  0   312     -5.45617    0.11564

  1   309     -5.66027    0.39693
  1   310     -5.61505    0.37406
  1   311     -5.60731    0.36935
  1   312     -5.57052    0.34353



Forces in eV/Ang:
  0 O     0.00000   -0.00449    0.08419
  1 Re   -0.00000    0.14088   -2.95473
  2 Re    0.00000   -0.02359    1.96023
  3 O     3.38346    0.00160   -0.49401
  4 O    -3.38346    0.00160   -0.49401
  5 O     0.00000   -0.13714    3.51489
  6 O    -0.00000    0.10035   -3.02556
  7 Re    0.00000   -0.04306   -0.25543
  8 Re   -0.00000    0.32699   -0.95185
  9 O     3.44667   -0.06360   -0.16203
 10 O    -3.44667   -0.06360   -0.16203
 11 O    -0.00000    0.19970    2.73723
 12 O     0.00000   -0.01096   -0.10843
 13 Re   -0.00000    0.01107   -0.04790
 14 Re    0.00000   -0.03257   -0.01740
 15 O     0.02148    0.01955    0.00665
 16 O    -0.02148    0.01955    0.00665
 17 O     0.00000   -0.57041    0.29176
 18 O     0.00000   -0.01870    0.04625
 19 Re    0.00000   -0.00717    0.08131
 20 Re   -0.00000    2.34969    3.89902
 21 O     0.07992   -0.09431   -0.15878
 22 O    -0.07992   -0.09431   -0.15878
 23 O    -0.00000    0.12092   -0.15358
 24 O    -0.00000    0.02068    0.10757
 25 Re   -0.00000    0.00349   -2.99936
 26 Re    0.00000   -0.00580    2.06391
 27 O     3.38850   -0.04337   -0.45599
 28 O    -3.38850   -0.04337   -0.45599
 29 O    -0.00000    0.06821    3.51949
 30 O     0.00000   -0.03160   -3.06350
 31 Re    0.00000   -0.03631   -0.22627
 32 Re    0.00000   -0.21464   -1.10632
 33 O     3.58195   -0.04666   -0.26542
 34 O    -3.58195   -0.04666   -0.26542
 35 O     0.00000   -0.04959    2.95984
 36 O     0.00000   -0.04067   -0.04522
 37 Re   -0.00000    0.26943    0.26465
 38 Re    0.00000   -0.00653   -0.03644
 39 O     0.02176   -0.03013   -0.01046
 40 O    -0.02176   -0.03013   -0.01046
 41 O    -0.00000    0.24004   -0.69958
 42 O     0.00000   -0.00296   -0.01577
 43 Re    0.00000   -0.30719    0.09938
 44 Re    0.00000   -1.13417   -1.28320
 45 O     0.65361   -0.10092   -0.51074
 46 O    -0.65361   -0.10092   -0.51074
 47 O     0.00000   -0.01854    0.07712
 48 O     0.00000   -0.02006    0.12901
 49 Re    0.00000   -0.10855   -2.95265
 50 Re   -0.00000    0.02803    1.95607
 51 O     3.38402    0.04339   -0.45595
 52 O    -3.38402    0.04339   -0.45595
 53 O     0.00000   -0.00303    3.49173
 54 O     0.00000   -0.06956   -3.00340
 55 Re   -0.00000    0.06382   -0.16687
 56 Re    0.00000   -0.00493   -0.37700
 57 O     3.45915    0.09318   -0.15271
 58 O    -3.45915    0.09318   -0.15271
 59 O     0.00000   -0.10587    2.65911
 60 O     0.00000   -0.02613   -0.12790
 61 Re    0.00000   -0.16271    0.27785
 62 Re   -0.00000    0.02523    0.02610
 63 O    -0.00828   -0.00158   -0.04002
 64 O     0.00828   -0.00158   -0.04002
 65 O    -0.00000    0.02556    0.09748
 66 O     0.00000   -0.00875   -0.00874
 67 Re   -0.00000    0.21871    0.07833
 68 Re    0.00000   -0.63945    0.14492
 69 O     0.40847    0.17487    0.11972
 70 O    -0.40847    0.17487    0.11972
 71 O     0.00000   -0.01106   -0.10234
 72 N    -0.00000    2.73129   -0.34267
 73 N     0.00000   -2.01369   -1.57821
 74 O     0.00000   -0.24725   -1.34683
 75 O     0.00000   -0.47676    1.55767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.082301   24.495729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.665632   24.714434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.785634   25.891734    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.491758   25.597355    ( 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  00:38:02  -3.85   +inf  -611.137168    3      1      
iter:   2  00:40:46  -2.55  -2.46  -616.917555    3      1      
iter:   3  00:43:29  -2.78  -1.63  -611.059705    3      1      
iter:   4  00:46:13  -3.49  -2.64  -611.004208    2      1      
iter:   5  00:48:57  -4.36  -3.04  -610.992591    3      1      
iter:   6  00:51:40  -4.65  -3.56  -610.992916    2      1      
iter:   7  00:54:24  -4.95  -3.90  -610.992133    2      1      
iter:   8  00:57:08  -5.22  -4.17  -610.991658    2      1      
iter:   9  00:59:52  -5.56  -4.32  -610.991565    2      1      
iter:  10  01:02:34  -5.83  -4.39  -610.991501    2      1      
iter:  11  01:05:10  -5.99  -4.32  -610.992110    2      1      
iter:  12  01:07:54  -6.40  -4.05  -610.991441    2      1      
iter:  13  01:10:38  -6.59  -4.31  -610.991590    2      1      
iter:  14  01:13:21  -6.75  -4.62  -610.991569    2      1      
iter:  15  01:16:06  -6.90  -4.81  -610.991612    2      1      
iter:  16  01:18:49  -7.17  -4.93  -610.991614    2      1      
iter:  17  01:21:33  -7.36  -4.97  -610.991641    2      1      
iter:  18  01:24:17  -7.56  -4.91  -610.991490    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730185, -34.834737, -0.307204) |e|*Ang

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

Kinetic:       +574.165838
Potential:     -664.633117
External:        +0.000000
XC:            -546.836113
Entropy (-ST):   -1.671399
Local:          +27.147602
--------------------------
Free energy:   -611.827189
Extrapolated:  -610.991490

Fermi level: -5.45000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53569    0.15600
  0   310     -5.49626    0.13636
  0   311     -5.48393    0.12978
  0   312     -5.45827    0.11570

  1   309     -5.66242    0.39699
  1   310     -5.61677    0.37389
  1   311     -5.60926    0.36932
  1   312     -5.57253    0.34355



Forces in eV/Ang:
  0 O     0.00000   -0.00460    0.08409
  1 Re   -0.00000    0.14104   -2.95341
  2 Re    0.00000   -0.02353    1.96098
  3 O     3.38348    0.00157   -0.49301
  4 O    -3.38348    0.00157   -0.49301
  5 O     0.00000   -0.13740    3.51579
  6 O    -0.00000    0.10043   -3.02397
  7 Re    0.00000   -0.04311   -0.25488
  8 Re   -0.00000    0.32675   -0.95058
  9 O     3.44644   -0.06359   -0.16149
 10 O    -3.44644   -0.06359   -0.16149
 11 O    -0.00000    0.19980    2.73686
 12 O     0.00000   -0.01052   -0.10777
 13 Re   -0.00000    0.01130   -0.04864
 14 Re    0.00000   -0.03246   -0.01798
 15 O     0.02115    0.01960    0.00683
 16 O    -0.02115    0.01960    0.00683
 17 O     0.00000   -0.57178    0.29102
 18 O     0.00000   -0.01834    0.04565
 19 Re    0.00000   -0.00841    0.08329
 20 Re   -0.00000    2.34836    3.88937
 21 O     0.08013   -0.09228   -0.15548
 22 O    -0.08013   -0.09228   -0.15548
 23 O    -0.00000    0.12019   -0.15413
 24 O    -0.00000    0.02065    0.10747
 25 Re   -0.00000    0.00348   -2.99814
 26 Re    0.00000   -0.00586    2.06439
 27 O     3.38852   -0.04335   -0.45500
 28 O    -3.38852   -0.04335   -0.45500
 29 O    -0.00000    0.06847    3.52036
 30 O     0.00000   -0.03161   -3.06196
 31 Re    0.00000   -0.03647   -0.22571
 32 Re    0.00000   -0.21451   -1.10510
 33 O     3.58174   -0.04667   -0.26471
 34 O    -3.58174   -0.04667   -0.26471
 35 O     0.00000   -0.04961    2.95927
 36 O     0.00000   -0.04076   -0.04499
 37 Re   -0.00000    0.27040    0.26445
 38 Re    0.00000   -0.00666   -0.03647
 39 O     0.02134   -0.03025   -0.01008
 40 O    -0.02134   -0.03025   -0.01008
 41 O    -0.00000    0.24289   -0.70487
 42 O     0.00000   -0.00367   -0.01633
 43 Re    0.00000   -0.30470    0.09951
 44 Re    0.00000   -1.15006   -1.31559
 45 O     0.64955   -0.10389   -0.51072
 46 O    -0.64955   -0.10389   -0.51072
 47 O     0.00000   -0.01860    0.07766
 48 O     0.00000   -0.01993    0.12890
 49 Re    0.00000   -0.10870   -2.95132
 50 Re   -0.00000    0.02805    1.95680
 51 O     3.38406    0.04340   -0.45495
 52 O    -3.38406    0.04340   -0.45495
 53 O     0.00000   -0.00307    3.49252
 54 O     0.00000   -0.06964   -3.00190
 55 Re   -0.00000    0.06398   -0.16641
 56 Re    0.00000   -0.00483   -0.37572
 57 O     3.45894    0.09316   -0.15205
 58 O    -3.45894    0.09316   -0.15205
 59 O     0.00000   -0.10590    2.65904
 60 O     0.00000   -0.02601   -0.12907
 61 Re    0.00000   -0.16443    0.27696
 62 Re   -0.00000    0.02503    0.02548
 63 O    -0.00823   -0.00148   -0.03941
 64 O     0.00823   -0.00148   -0.03941
 65 O    -0.00000    0.02480    0.09767
 66 O     0.00000   -0.00858   -0.00932
 67 Re   -0.00000    0.21848    0.07890
 68 Re    0.00000   -0.63513    0.14838
 69 O     0.40846    0.17393    0.12061
 70 O    -0.40846    0.17393    0.12061
 71 O     0.00000   -0.01072   -0.10224
 72 N    -0.00000    2.74994   -0.34798
 73 N     0.00000   -2.07536   -1.45879
 74 O     0.00000   -0.28999   -1.42375
 75 O     0.00000   -0.47739    1.60144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.078402   24.494963    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.669073   24.717853    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.788904   25.895561    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.492148   25.594710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:34  -3.57   +inf  -611.205067    3      1      
iter:   2  01:43:18  -2.25  -2.34  -621.715289    3      1      
iter:   3  01:46:01  -2.57  -1.51  -610.964423    3      1      
iter:   4  01:48:45  -3.44  -3.13  -610.959981    3      1      
iter:   5  01:51:28  -3.83  -3.29  -610.958762    3      1      
iter:   6  01:54:12  -4.20  -3.52  -610.958622    2      1      
iter:   7  01:56:56  -4.52  -3.81  -610.957934    2      1      
iter:   8  01:59:31  -4.82  -4.06  -610.957445    2      1      
iter:   9  02:02:13  -5.12  -4.23  -610.957593    2      1      
iter:  10  02:04:57  -5.52  -4.24  -610.957096    2      1      
iter:  11  02:07:40  -5.76  -4.03  -610.957359    2      1      
iter:  12  02:10:24  -6.02  -4.34  -610.957366    2      1      
iter:  13  02:13:08  -6.28  -4.37  -610.957157    2      1      
iter:  14  02:15:51  -6.31  -4.19  -610.957391    2      1      
iter:  15  02:18:35  -6.52  -4.74  -610.957355    2      1      
iter:  16  02:21:18  -6.81  -4.85  -610.957374    2      1      
iter:  17  02:24:02  -6.95  -4.90  -610.957413    2      1      
iter:  18  02:26:46  -7.19  -4.84  -610.957367    2      1      
iter:  19  02:29:22  -7.39  -5.10  -610.957375    2      1      
iter:  20  02:31:48  -7.57  -5.05  -610.957395    2      1      

Converged after 20 iterations.

Dipole moment: (-55.730215, -34.834028, -0.306593) |e|*Ang

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

Kinetic:       +574.308833
Potential:     -664.741191
External:        +0.000000
XC:            -546.837657
Entropy (-ST):   -1.672290
Local:          +27.148764
--------------------------
Free energy:   -611.793540
Extrapolated:  -610.957395

Fermi level: -5.45010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53529    0.15577
  0   310     -5.49663    0.13650
  0   311     -5.48374    0.12963
  0   312     -5.45847    0.11576

  1   309     -5.66211    0.39682
  1   310     -5.61664    0.37376
  1   311     -5.60942    0.36936
  1   312     -5.57281    0.34369



Forces in eV/Ang:
  0 O     0.00000   -0.00459    0.08446
  1 Re   -0.00000    0.14091   -2.95492
  2 Re    0.00000   -0.02343    1.95726
  3 O     3.38317    0.00155   -0.49427
  4 O    -3.38317    0.00155   -0.49427
  5 O     0.00000   -0.13736    3.51466
  6 O    -0.00000    0.10026   -3.02685
  7 Re    0.00000   -0.04313   -0.25614
  8 Re   -0.00000    0.32588   -0.95184
  9 O     3.44619   -0.06360   -0.16189
 10 O    -3.44619   -0.06360   -0.16189
 11 O    -0.00000    0.20007    2.73627
 12 O     0.00000   -0.00981   -0.10719
 13 Re   -0.00000    0.01003   -0.04917
 14 Re    0.00000   -0.03271   -0.01887
 15 O     0.02104    0.01960    0.00629
 16 O    -0.02104    0.01960    0.00629
 17 O     0.00000   -0.57352    0.29502
 18 O     0.00000   -0.01783    0.04468
 19 Re    0.00000   -0.00852    0.08308
 20 Re   -0.00000    2.34041    3.85126
 21 O     0.08224   -0.08952   -0.15286
 22 O    -0.08224   -0.08952   -0.15286
 23 O    -0.00000    0.11925   -0.15339
 24 O    -0.00000    0.02066    0.10790
 25 Re   -0.00000    0.00338   -2.99958
 26 Re    0.00000   -0.00587    2.06074
 27 O     3.38820   -0.04333   -0.45627
 28 O    -3.38820   -0.04333   -0.45627
 29 O    -0.00000    0.06851    3.51906
 30 O     0.00000   -0.03159   -3.06482
 31 Re    0.00000   -0.03654   -0.22679
 32 Re    0.00000   -0.21391   -1.10638
 33 O     3.58128   -0.04664   -0.26506
 34 O    -3.58128   -0.04664   -0.26506
 35 O     0.00000   -0.04962    2.95841
 36 O     0.00000   -0.04155   -0.04474
 37 Re   -0.00000    0.27239    0.26189
 38 Re    0.00000   -0.00681   -0.03761
 39 O     0.02125   -0.03017   -0.01018
 40 O    -0.02125   -0.03017   -0.01018
 41 O    -0.00000    0.24880   -0.71273
 42 O     0.00000   -0.00411   -0.01624
 43 Re    0.00000   -0.30209    0.09439
 44 Re    0.00000   -1.17667   -1.37537
 45 O     0.64279   -0.10890   -0.50787
 46 O    -0.64279   -0.10890   -0.50787
 47 O     0.00000   -0.01835    0.07777
 48 O     0.00000   -0.01996    0.12935
 49 Re    0.00000   -0.10849   -2.95280
 50 Re   -0.00000    0.02796    1.95305
 51 O     3.38374    0.04339   -0.45621
 52 O    -3.38374    0.04339   -0.45621
 53 O     0.00000   -0.00317    3.49150
 54 O     0.00000   -0.06953   -3.00488
 55 Re   -0.00000    0.06410   -0.16768
 56 Re    0.00000   -0.00470   -0.37599
 57 O     3.45863    0.09310   -0.15243
 58 O    -3.45863    0.09310   -0.15243
 59 O     0.00000   -0.10607    2.65856
 60 O     0.00000   -0.02508   -0.13048
 61 Re    0.00000   -0.16606    0.27489
 62 Re   -0.00000    0.02516    0.02494
 63 O    -0.00804   -0.00147   -0.03972
 64 O     0.00804   -0.00147   -0.03972
 65 O    -0.00000    0.02402    0.09707
 66 O     0.00000   -0.00944   -0.01082
 67 Re   -0.00000    0.21824    0.07665
 68 Re    0.00000   -0.62824    0.15183
 69 O     0.40867    0.17057    0.12367
 70 O    -0.40867    0.17057    0.12367
 71 O     0.00000   -0.01033   -0.10074
 72 N    -0.00000    2.80968   -0.35425
 73 N     0.00000   -2.08654   -1.40816
 74 O     0.00000   -0.32550   -1.44748
 75 O     0.00000   -0.47818    1.64393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.057676   24.491331    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.689918   24.738867    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.800716   25.917928    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.492895   25.581907    ( 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  02:42:02  -2.28   +inf  -610.897682    3      1      
iter:   2  02:44:34  -2.53  -2.54  -614.653635    3      1      
iter:   3  02:47:06  -2.62  -1.72  -611.549343    4      1      
iter:   4  02:49:37  -3.27  -2.09  -610.824298    3      1      
iter:   5  02:52:09  -3.73  -2.75  -610.774166    3      1      
iter:   6  02:54:35  -4.37  -3.11  -610.769143    3      1      
iter:   7  02:57:05  -4.38  -3.47  -610.768894    2      1      
iter:   8  02:59:38  -4.49  -3.42  -610.766062    2      1      
iter:   9  03:02:09  -4.70  -3.72  -610.765510    2      1      
iter:  10  03:04:41  -5.13  -3.55  -610.768813    2      1      
iter:  11  03:07:13  -5.28  -3.39  -610.766088    2      1      
iter:  12  03:09:45  -5.40  -3.68  -610.765807    2      1      
iter:  13  03:12:17  -5.67  -3.80  -610.765817    2      1      
iter:  14  03:14:49  -5.60  -3.97  -610.766160    2      1      
iter:  15  03:17:20  -5.76  -4.13  -610.765764    2      1      
iter:  16  03:19:52  -5.97  -4.07  -610.766723    2      1      
iter:  17  03:22:16  -6.43  -3.87  -610.766089    2      1      
iter:  18  03:24:47  -6.57  -4.18  -610.766038    2      1      
iter:  19  03:27:18  -6.63  -4.20  -610.766000    2      1      
iter:  20  03:29:50  -6.52  -4.44  -610.766276    2      1      
iter:  21  03:32:22  -6.66  -4.18  -610.766043    2      1      
iter:  22  03:34:53  -6.97  -4.57  -610.766086    2      1      
iter:  23  03:37:26  -6.67  -4.59  -610.766047    2      1      
iter:  24  03:39:58  -6.63  -4.69  -610.766006    2      1      
iter:  25  03:42:30  -7.37  -4.67  -610.765980    2      1      
iter:  26  03:45:02  -7.61  -4.76  -610.766117    2      1      

Converged after 26 iterations.

Dipole moment: (-55.730628, -34.832723, -0.305843) |e|*Ang

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

Kinetic:       +575.365989
Potential:     -665.571665
External:        +0.000000
XC:            -546.865284
Entropy (-ST):   -1.679992
Local:          +27.144839
--------------------------
Free energy:   -611.606114
Extrapolated:  -610.766117

Fermi level: -5.44975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.52930    0.15312
  0   310     -5.49525    0.13596
  0   311     -5.48316    0.12951
  0   312     -5.45858    0.11602

  1   309     -5.66103    0.39651
  1   310     -5.61295    0.37176
  1   311     -5.60881    0.36921
  1   312     -5.57226    0.34354



Forces in eV/Ang:
  0 O     0.00000   -0.00461    0.08425
  1 Re   -0.00000    0.14165   -2.95621
  2 Re    0.00000   -0.02311    1.95585
  3 O     3.38310    0.00144   -0.49511
  4 O    -3.38310    0.00144   -0.49511
  5 O     0.00000   -0.13746    3.51309
  6 O    -0.00000    0.10037   -3.02874
  7 Re    0.00000   -0.04359   -0.25634
  8 Re   -0.00000    0.32237   -0.95353
  9 O     3.44580   -0.06348   -0.16260
 10 O    -3.44580   -0.06348   -0.16260
 11 O    -0.00000    0.20065    2.73481
 12 O     0.00000   -0.00737   -0.10041
 13 Re    0.00000    0.00513   -0.04858
 14 Re    0.00000   -0.03233   -0.01743
 15 O     0.01959    0.01909    0.00554
 16 O    -0.01959    0.01909    0.00554
 17 O     0.00000   -0.58537    0.31498
 18 O     0.00000   -0.01733    0.04528
 19 Re    0.00000   -0.01178    0.07704
 20 Re   -0.00000    2.27072    3.58509
 21 O     0.09421   -0.07001   -0.13689
 22 O    -0.09421   -0.07001   -0.13689
 23 O    -0.00000    0.11313   -0.14908
 24 O    -0.00000    0.02077    0.10794
 25 Re   -0.00000    0.00292   -3.00015
 26 Re    0.00000   -0.00594    2.05926
 27 O     3.38811   -0.04325   -0.45703
 28 O    -3.38811   -0.04325   -0.45703
 29 O    -0.00000    0.06901    3.51676
 30 O     0.00000   -0.03179   -3.06706
 31 Re    0.00000   -0.03694   -0.22649
 32 Re    0.00000   -0.21215   -1.10854
 33 O     3.57967   -0.04646   -0.26530
 34 O    -3.57967   -0.04646   -0.26530
 35 O     0.00000   -0.04977    2.95628
 36 O     0.00000   -0.04485   -0.03888
 37 Re   -0.00000    0.28724    0.25498
 38 Re    0.00000   -0.00713   -0.03603
 39 O     0.01969   -0.03012   -0.00946
 40 O    -0.01969   -0.03012   -0.00946
 41 O    -0.00000    0.27684   -0.75682
 42 O     0.00000   -0.00606   -0.01618
 43 Re    0.00000   -0.28562    0.07439
 44 Re    0.00000   -1.29041   -1.69098
 45 O     0.59608   -0.13989   -0.48179
 46 O    -0.59608   -0.13989   -0.48179
 47 O     0.00000   -0.01907    0.07543
 48 O     0.00000   -0.02003    0.12992
 49 Re    0.00000   -0.10865   -2.95394
 50 Re   -0.00000    0.02781    1.95160
 51 O     3.38369    0.04342   -0.45703
 52 O    -3.38369    0.04342   -0.45703
 53 O     0.00000   -0.00383    3.49013
 54 O     0.00000   -0.06966   -3.00728
 55 Re   -0.00000    0.06490   -0.16846
 56 Re    0.00000   -0.00386   -0.37352
 57 O     3.45794    0.09258   -0.15288
 58 O    -3.45794    0.09258   -0.15288
 59 O     0.00000   -0.10595    2.65846
 60 O     0.00000   -0.01889   -0.13662
 61 Re    0.00000   -0.17765    0.26897
 62 Re   -0.00000    0.02381    0.02730
 63 O    -0.00716   -0.00107   -0.03987
 64 O     0.00716   -0.00107   -0.03987
 65 O    -0.00000    0.02491    0.10574
 66 O     0.00000   -0.00963   -0.01379
 67 Re   -0.00000    0.21625    0.06788
 68 Re    0.00000   -0.59155    0.16333
 69 O     0.40772    0.15014    0.14247
 70 O    -0.40772    0.15014    0.14247
 71 O     0.00000   -0.00816   -0.09457
 72 N    -0.00000    2.93675   -0.32022
 73 N     0.00000   -2.03954   -1.17173
 74 O     0.00000   -0.37366   -1.50716
 75 O     0.00000   -0.50764    1.82087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.045262   24.489767    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.705693   24.756272    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.809531   25.933428    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.491826   25.575081    ( 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  04:00:24  -2.62   +inf  -610.665869    3      1      
iter:   2  04:02:55  -2.94  -2.74  -612.094996    3      1      
iter:   3  04:05:27  -3.36  -1.96  -610.653582    3      1      
iter:   4  04:07:59  -3.77  -2.88  -610.647116    3      1      
iter:   5  04:10:23  -4.15  -3.11  -610.637458    3      1      
iter:   6  04:12:55  -4.52  -3.53  -610.637200    2      1      
iter:   7  04:15:27  -4.69  -3.68  -610.637851    2      1      
iter:   8  04:17:59  -4.88  -3.70  -610.636960    2      1      
iter:   9  04:20:31  -5.37  -4.00  -610.637489    2      1      
iter:  10  04:23:03  -5.55  -3.80  -610.637625    2      1      
iter:  11  04:25:35  -5.65  -3.90  -610.636761    2      1      
iter:  12  04:28:07  -5.75  -3.92  -610.637198    2      1      
iter:  13  04:30:39  -5.94  -4.29  -610.637655    2      1      
iter:  14  04:33:09  -6.29  -3.93  -610.637081    2      1      
iter:  15  04:35:35  -6.65  -4.37  -610.637296    2      1      
iter:  16  04:38:07  -6.74  -4.20  -610.637194    2      1      
iter:  17  04:40:38  -6.78  -4.40  -610.637108    2      1      
iter:  18  04:43:10  -6.91  -4.60  -610.637039    2      1      
iter:  19  04:45:42  -7.15  -4.71  -610.637192    2      1      
iter:  20  04:48:13  -7.15  -4.53  -610.637012    2      1      
iter:  21  04:50:45  -7.39  -4.64  -610.637069    2      1      
iter:  22  04:53:17  -7.57  -4.79  -610.637042    2      1      

Converged after 22 iterations.

Dipole moment: (-55.731029, -34.837474, -0.299673) |e|*Ang

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

Kinetic:       +576.283627
Potential:     -666.294471
External:        +0.000000
XC:            -546.931784
Entropy (-ST):   -1.686493
Local:          +27.148832
--------------------------
Free energy:   -611.480289
Extrapolated:  -610.637042

Fermi level: -5.44329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.51776    0.15067
  0   310     -5.48731    0.13518
  0   311     -5.47699    0.12966
  0   312     -5.45229    0.11611

  1   309     -5.65205    0.39542
  1   310     -5.60320    0.36973
  1   311     -5.60205    0.36901
  1   312     -5.56512    0.34300



Forces in eV/Ang:
  0 O     0.00000   -0.00462    0.08298
  1 Re   -0.00000    0.14251   -2.95387
  2 Re    0.00000   -0.02295    1.95954
  3 O     3.38364    0.00135   -0.49365
  4 O    -3.38364    0.00135   -0.49365
  5 O     0.00000   -0.13773    3.51468
  6 O    -0.00000    0.10072   -3.02450
  7 Re    0.00000   -0.04408   -0.25454
  8 Re   -0.00000    0.32021   -0.95272
  9 O     3.44520   -0.06341   -0.16228
 10 O    -3.44520   -0.06341   -0.16228
 11 O    -0.00000    0.20095    2.73445
 12 O     0.00000   -0.00548   -0.09404
 13 Re    0.00000    0.00073   -0.04640
 14 Re    0.00000   -0.03181   -0.01473
 15 O     0.01831    0.01864    0.00562
 16 O    -0.01831    0.01864    0.00562
 17 O     0.00000   -0.59143    0.33196
 18 O     0.00000   -0.01741    0.04633
 19 Re    0.00000   -0.01522    0.07234
 20 Re   -0.00000    2.19965    3.36732
 21 O     0.10161   -0.05510   -0.12033
 22 O    -0.10161   -0.05510   -0.12033
 23 O    -0.00000    0.10656   -0.14186
 24 O    -0.00000    0.02083    0.10686
 25 Re   -0.00000    0.00258   -2.99722
 26 Re    0.00000   -0.00602    2.06274
 27 O     3.38857   -0.04320   -0.45553
 28 O    -3.38857   -0.04320   -0.45553
 29 O    -0.00000    0.06951    3.51783
 30 O     0.00000   -0.03207   -3.06332
 31 Re    0.00000   -0.03689   -0.22439
 32 Re    0.00000   -0.21144   -1.10815
 33 O     3.57829   -0.04629   -0.26461
 34 O    -3.57829   -0.04629   -0.26461
 35 O     0.00000   -0.04989    2.95581
 36 O     0.00000   -0.04699   -0.03334
 37 Re   -0.00000    0.29874    0.25095
 38 Re    0.00000   -0.00707   -0.03326
 39 O     0.01830   -0.03008   -0.00889
 40 O    -0.01830   -0.03008   -0.00889
 41 O    -0.00000    0.28920   -0.78344
 42 O     0.00000   -0.00712   -0.01742
 43 Re    0.00000   -0.27210    0.05941
 44 Re    0.00000   -1.32798   -1.86961
 45 O     0.56121   -0.16368   -0.45887
 46 O    -0.56121   -0.16368   -0.45887
 47 O     0.00000   -0.02034    0.07477
 48 O     0.00000   -0.02007    0.12920
 49 Re    0.00000   -0.10903   -2.95147
 50 Re   -0.00000    0.02784    1.95526
 51 O     3.38423    0.04344   -0.45558
 52 O    -3.38423    0.04344   -0.45558
 53 O     0.00000   -0.00434    3.49147
 54 O     0.00000   -0.06991   -3.00357
 55 Re   -0.00000    0.06525   -0.16709
 56 Re    0.00000   -0.00307   -0.37029
 57 O     3.45715    0.09214   -0.15227
 58 O    -3.45715    0.09214   -0.15227
 59 O     0.00000   -0.10578    2.65940
 60 O     0.00000   -0.01464   -0.14010
 61 Re    0.00000   -0.18417    0.26415
 62 Re   -0.00000    0.02232    0.02940
 63 O    -0.00678   -0.00083   -0.03958
 64 O     0.00678   -0.00083   -0.03958
 65 O    -0.00000    0.02692    0.11223
 66 O     0.00000   -0.00832   -0.01481
 67 Re   -0.00000    0.21451    0.06094
 68 Re    0.00000   -0.56651    0.17258
 69 O     0.40801    0.13805    0.15492
 70 O    -0.40801    0.13805    0.15492
 71 O     0.00000   -0.00570   -0.08834
 72 N    -0.00000    2.96285   -0.24803
 73 N     0.00000   -1.97116   -1.24940
 74 O     0.00000   -0.37824   -1.31954
 75 O     0.00000   -0.51375    1.94826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.026428   24.486531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.728142   24.780239    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.822407   25.957379    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.491372   25.563393    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:34  -2.25   +inf  -610.800651    3      1      
iter:   2  05:21:06  -2.08  -2.27  -624.561272    35     1      
iter:   3  05:23:37  -2.34  -1.45  -610.750252    4      1      
iter:   4  05:26:02  -3.06  -2.30  -610.522676    3      1      
iter:   5  05:28:34  -3.69  -2.56  -610.462609    3      1      
iter:   6  05:31:06  -4.02  -2.88  -610.449659    2      1      
iter:   7  05:33:38  -4.31  -3.45  -610.447167    2      1      
iter:   8  05:36:10  -4.33  -3.56  -610.447725    2      1      
iter:   9  05:38:42  -4.60  -3.47  -610.447660    2      1      
iter:  10  05:41:14  -4.79  -3.46  -610.446316    2      1      
iter:  11  05:43:47  -4.98  -3.31  -610.445568    2      1      
iter:  12  05:46:19  -5.28  -3.48  -610.446445    2      1      
iter:  13  05:48:47  -5.63  -3.73  -610.445892    2      1      
iter:  14  05:51:17  -5.54  -3.99  -610.445473    2      1      
iter:  15  05:53:49  -5.49  -3.85  -610.446455    2      1      
iter:  16  05:56:20  -5.87  -3.84  -610.445851    2      1      
iter:  17  05:58:53  -6.10  -4.14  -610.445801    2      1      
iter:  18  06:01:25  -6.17  -4.11  -610.445915    2      1      
iter:  19  06:03:57  -6.41  -4.29  -610.445982    2      1      
iter:  20  06:06:29  -6.42  -4.22  -610.445728    2      1      
iter:  21  06:09:01  -6.78  -4.52  -610.445876    2      1      
iter:  22  06:11:25  -6.92  -4.48  -610.445821    2      1      
iter:  23  06:13:58  -6.88  -4.61  -610.445749    2      1      
iter:  24  06:16:29  -7.02  -4.47  -610.445723    2      1      
iter:  25  06:19:00  -7.06  -4.55  -610.445864    2      1      
iter:  26  06:21:27  -7.31  -4.74  -610.445782    2      1      
iter:  27  06:23:53  -7.68  -4.94  -610.445816    2      1      

Converged after 27 iterations.

Dipole moment: (-55.731614, -34.839533, -0.298216) |e|*Ang

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

Kinetic:       +577.491900
Potential:     -667.250648
External:        +0.000000
XC:            -546.985541
Entropy (-ST):   -1.695777
Local:          +27.146362
--------------------------
Free energy:   -611.293704
Extrapolated:  -610.445816

Fermi level: -5.44249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.50987    0.14719
  0   310     -5.48502    0.13438
  0   311     -5.47599    0.12955
  0   312     -5.45120    0.11594

  1   309     -5.64830    0.39411
  1   310     -5.60085    0.36876
  1   311     -5.59815    0.36705
  1   312     -5.56332    0.34222



Forces in eV/Ang:
  0 O     0.00000   -0.00465    0.08256
  1 Re   -0.00000    0.14315   -2.95498
  2 Re    0.00000   -0.02264    1.95621
  3 O     3.38377    0.00123   -0.49466
  4 O    -3.38377    0.00123   -0.49466
  5 O     0.00000   -0.13804    3.51308
  6 O    -0.00000    0.10096   -3.02645
  7 Re    0.00000   -0.04477   -0.25508
  8 Re   -0.00000    0.31629   -0.95412
  9 O     3.44441   -0.06326   -0.16244
 10 O    -3.44441   -0.06326   -0.16244
 11 O    -0.00000    0.20171    2.73327
 12 O     0.00000   -0.00401   -0.08664
 13 Re    0.00000   -0.00679   -0.04565
 14 Re    0.00000   -0.03117   -0.01322
 15 O     0.01645    0.01789    0.00516
 16 O    -0.01645    0.01789    0.00516
 17 O     0.00000   -0.59384    0.35245
 18 O     0.00000   -0.01596    0.04692
 19 Re    0.00000   -0.01984    0.06958
 20 Re   -0.00000    2.09406    3.04247
 21 O     0.11329   -0.03460   -0.10014
 22 O    -0.11329   -0.03460   -0.10014
 23 O    -0.00000    0.09447   -0.13554
 24 O    -0.00000    0.02092    0.10668
 25 Re   -0.00000    0.00229   -2.99757
 26 Re    0.00000   -0.00609    2.05917
 27 O     3.38865   -0.04310   -0.45647
 28 O    -3.38865   -0.04310   -0.45647
 29 O    -0.00000    0.07010    3.51570
 30 O     0.00000   -0.03226   -3.06572
 31 Re    0.00000   -0.03721   -0.22467
 32 Re    0.00000   -0.20988   -1.11049
 33 O     3.57622   -0.04606   -0.26429
 34 O    -3.57622   -0.04606   -0.26429
 35 O     0.00000   -0.05013    2.95396
 36 O     0.00000   -0.04968   -0.02643
 37 Re   -0.00000    0.31718    0.24381
 38 Re    0.00000   -0.00762   -0.03019
 39 O     0.01640   -0.02991   -0.00798
 40 O    -0.01640   -0.02991   -0.00798
 41 O    -0.00000    0.30568   -0.83339
 42 O     0.00000   -0.00838   -0.01915
 43 Re    0.00000   -0.25077    0.03713
 44 Re    0.00000   -1.37802   -2.19056
 45 O     0.51404   -0.19568   -0.42259
 46 O    -0.51404   -0.19568   -0.42259
 47 O     0.00000   -0.02148    0.07121
 48 O     0.00000   -0.02008    0.12951
 49 Re    0.00000   -0.10927   -2.95235
 50 Re   -0.00000    0.02767    1.95180
 51 O     3.38437    0.04345   -0.45659
 52 O    -3.38437    0.04345   -0.45659
 53 O     0.00000   -0.00489    3.48973
 54 O     0.00000   -0.07003   -3.00633
 55 Re   -0.00000    0.06617   -0.16838
 56 Re    0.00000   -0.00199   -0.36839
 57 O     3.45590    0.09155   -0.15207
 58 O    -3.45590    0.09155   -0.15207
 59 O     0.00000   -0.10580    2.66008
 60 O     0.00000   -0.00747   -0.14500
 61 Re    0.00000   -0.19617    0.25699
 62 Re   -0.00000    0.02058    0.03114
 63 O    -0.00602   -0.00036   -0.03943
 64 O     0.00602   -0.00036   -0.03943
 65 O    -0.00000    0.03033    0.11892
 66 O     0.00000   -0.00797   -0.01802
 67 Re   -0.00000    0.21127    0.05063
 68 Re    0.00000   -0.53843    0.18855
 69 O     0.41032    0.11929    0.17435
 70 O    -0.41032    0.11929    0.17435
 71 O     0.00000   -0.00192   -0.08215
 72 N    -0.00000    3.04610   -0.12584
 73 N     0.00000   -1.85732   -0.99924
 74 O     0.00000   -0.43183   -1.22790
 75 O     0.00000   -0.49130    2.16345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.030581   24.500700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.730732   24.781065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.798867   25.947536    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.481724   25.582503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:23  -2.40   +inf  -610.668816    3      1      
iter:   2  06:31:54  -2.63  -2.62  -612.768489    4      1      
iter:   3  06:34:19  -2.53  -1.86  -612.859050    3      1      
iter:   4  06:36:52  -3.12  -1.82  -610.599047    3      1      
iter:   5  06:39:24  -3.48  -2.57  -610.522071    3      1      
iter:   6  06:41:56  -4.05  -3.02  -610.511903    3      1      
iter:   7  06:44:29  -4.17  -3.34  -610.512909    2      1      
iter:   8  06:47:01  -4.42  -3.27  -610.508065    2      1      
iter:   9  06:49:34  -4.64  -3.67  -610.508701    2      1      
iter:  10  06:52:06  -4.85  -3.55  -610.510877    2      1      
iter:  11  06:54:35  -4.81  -3.32  -610.507435    2      1      
iter:  12  06:57:05  -4.96  -3.33  -610.506729    2      1      
iter:  13  06:59:37  -5.30  -3.70  -610.506631    2      1      
iter:  14  07:02:09  -5.55  -3.99  -610.506803    2      1      
iter:  15  07:04:41  -5.78  -4.18  -610.506532    2      1      
iter:  16  07:07:13  -5.97  -4.09  -610.506887    2      1      
iter:  17  07:09:45  -6.25  -4.32  -610.506769    2      1      
iter:  18  07:12:17  -6.41  -4.42  -610.506749    2      1      
iter:  19  07:14:48  -6.57  -4.37  -610.506718    2      1      
iter:  20  07:17:13  -6.65  -4.23  -610.506852    2      1      
iter:  21  07:19:45  -6.78  -4.58  -610.506745    2      1      
iter:  22  07:22:17  -6.93  -4.54  -610.506787    2      1      
iter:  23  07:24:49  -7.17  -4.73  -610.506862    2      1      
iter:  24  07:27:21  -6.97  -4.73  -610.506687    2      1      
iter:  25  07:29:53  -6.87  -4.38  -610.506768    2      1      
iter:  26  07:32:19  -7.21  -4.57  -610.506848    2      1      
iter:  27  07:34:52  -7.50  -4.90  -610.506813    2      1      

Converged after 27 iterations.

Dipole moment: (-55.731440, -34.858067, -0.267206) |e|*Ang

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

Kinetic:       +577.159100
Potential:     -666.916218
External:        +0.000000
XC:            -547.046802
Entropy (-ST):   -1.697882
Local:          +27.146049
--------------------------
Free energy:   -611.355754
Extrapolated:  -610.506813

Fermi level: -5.41315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.47829    0.14607
  0   310     -5.45536    0.13422
  0   311     -5.44695    0.12971
  0   312     -5.42175    0.11589

  1   309     -5.61837    0.39385
  1   310     -5.57169    0.36887
  1   311     -5.56756    0.36625
  1   312     -5.53307    0.34150



Forces in eV/Ang:
  0 O     0.00000   -0.00454    0.08142
  1 Re   -0.00000    0.14329   -2.95302
  2 Re    0.00000   -0.02261    1.95698
  3 O     3.38396    0.00120   -0.49401
  4 O    -3.38396    0.00120   -0.49401
  5 O     0.00000   -0.13814    3.51342
  6 O    -0.00000    0.10111   -3.02455
  7 Re    0.00000   -0.04494   -0.25540
  8 Re   -0.00000    0.31551   -0.95498
  9 O     3.44398   -0.06304   -0.16227
 10 O    -3.44398   -0.06304   -0.16227
 11 O    -0.00000    0.20187    2.73291
 12 O     0.00000   -0.00118   -0.08322
 13 Re    0.00000   -0.00529   -0.04590
 14 Re    0.00000   -0.03100   -0.01195
 15 O     0.01693    0.01750    0.00459
 16 O    -0.01693    0.01750    0.00459
 17 O     0.00000   -0.60400    0.33520
 18 O     0.00000   -0.01644    0.04467
 19 Re    0.00000   -0.02137    0.06060
 20 Re   -0.00000    2.07185    2.97652
 21 O     0.11947   -0.03403   -0.09511
 22 O    -0.11947   -0.03403   -0.09511
 23 O    -0.00000    0.09104   -0.11906
 24 O    -0.00000    0.02098    0.10540
 25 Re   -0.00000    0.00222   -2.99538
 26 Re    0.00000   -0.00608    2.05998
 27 O     3.38878   -0.04310   -0.45581
 28 O    -3.38878   -0.04310   -0.45581
 29 O    -0.00000    0.06975    3.51611
 30 O     0.00000   -0.03245   -3.06399
 31 Re    0.00000   -0.03714   -0.22473
 32 Re    0.00000   -0.20865   -1.11054
 33 O     3.57580   -0.04627   -0.26419
 34 O    -3.57580   -0.04627   -0.26419
 35 O     0.00000   -0.05019    2.95305
 36 O     0.00000   -0.05122   -0.02395
 37 Re   -0.00000    0.30991    0.23569
 38 Re    0.00000   -0.00725   -0.02912
 39 O     0.01593   -0.02968   -0.00746
 40 O    -0.01593   -0.02968   -0.00746
 41 O    -0.00000    0.29331   -0.75976
 42 O     0.00000   -0.00901   -0.01891
 43 Re    0.00000   -0.24622    0.01989
 44 Re    0.00000   -1.27426   -1.62471
 45 O     0.50157   -0.19228   -0.40658
 46 O    -0.50157   -0.19228   -0.40658
 47 O     0.00000   -0.02090    0.07832
 48 O     0.00000   -0.02018    0.12827
 49 Re    0.00000   -0.10908   -2.95046
 50 Re   -0.00000    0.02769    1.95264
 51 O     3.38453    0.04346   -0.45598
 52 O    -3.38453    0.04346   -0.45598
 53 O     0.00000   -0.00487    3.49043
 54 O     0.00000   -0.07013   -3.00458
 55 Re   -0.00000    0.06622   -0.16858
 56 Re    0.00000   -0.00281   -0.36768
 57 O     3.45597    0.09132   -0.15208
 58 O    -3.45597    0.09132   -0.15208
 59 O     0.00000   -0.10570    2.65999
 60 O     0.00000   -0.01106   -0.14548
 61 Re    0.00000   -0.18348    0.25412
 62 Re   -0.00000    0.02039    0.03136
 63 O    -0.00646   -0.00058   -0.03927
 64 O     0.00646   -0.00058   -0.03927
 65 O    -0.00000    0.03138    0.11669
 66 O     0.00000   -0.00736   -0.01901
 67 Re   -0.00000    0.21105    0.04003
 68 Re    0.00000   -0.53162    0.18853
 69 O     0.41435    0.12162    0.16800
 70 O    -0.41435    0.12162    0.16800
 71 O     0.00000   -0.00148   -0.07087
 72 N    -0.00000    2.82422   -0.72661
 73 N     0.00000   -1.92933   -1.95897
 74 O     0.00000   -0.27988   -0.27235
 75 O     0.00000   -0.41931    2.11540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.024379   24.492281    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.732674   24.775506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.804077   25.950091    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.478917   25.572849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:12  -3.06   +inf  -610.563991    2      1      
iter:   2  07:52:44  -2.98  -2.68  -612.350710    3      1      
iter:   3  07:55:16  -2.69  -1.87  -612.221064    4      1      
iter:   4  07:57:48  -3.31  -1.91  -610.562770    3      1      
iter:   5  08:00:20  -3.67  -2.61  -610.488717    3      1      
iter:   6  08:02:52  -4.34  -3.00  -610.479341    3      1      
iter:   7  08:05:24  -4.62  -3.52  -610.477624    2      1      
iter:   8  08:07:49  -4.95  -3.58  -610.478733    2      1      
iter:   9  08:10:22  -5.11  -3.51  -610.476950    2      1      
iter:  10  08:12:54  -5.29  -3.82  -610.476129    2      1      
iter:  11  08:15:26  -5.45  -3.84  -610.476105    2      1      
iter:  12  08:17:58  -5.49  -3.75  -610.476373    2      1      
iter:  13  08:20:30  -5.50  -4.14  -610.475743    2      1      
iter:  14  08:23:03  -5.63  -3.77  -610.476157    2      1      
iter:  15  08:25:30  -6.08  -4.45  -610.476335    2      1      
iter:  16  08:28:00  -6.29  -4.22  -610.476102    2      1      
iter:  17  08:30:32  -6.49  -4.52  -610.476074    2      1      
iter:  18  08:33:04  -6.84  -4.59  -610.476171    2      1      
iter:  19  08:35:36  -6.97  -4.59  -610.476137    2      1      
iter:  20  08:38:07  -6.91  -4.89  -610.476101    2      1      
iter:  21  08:40:39  -7.12  -4.73  -610.476257    2      1      
iter:  22  08:43:11  -7.31  -4.60  -610.476180    2      1      
iter:  23  08:45:36  -7.60  -5.12  -610.476135    2      1      

Converged after 23 iterations.

Dipole moment: (-55.731710, -34.841055, -0.291083) |e|*Ang

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

Kinetic:       +577.382896
Potential:     -667.143049
External:        +0.000000
XC:            -547.015482
Entropy (-ST):   -1.697590
Local:          +27.148295
--------------------------
Free energy:   -611.324930
Extrapolated:  -610.476135

Fermi level: -5.43568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.50114    0.14623
  0   310     -5.47788    0.13421
  0   311     -5.46925    0.12959
  0   312     -5.44435    0.11592

  1   309     -5.64065    0.39374
  1   310     -5.59399    0.36873
  1   311     -5.59056    0.36655
  1   312     -5.55593    0.34176



Forces in eV/Ang:
  0 O     0.00000   -0.00466    0.08225
  1 Re   -0.00000    0.14344   -2.95396
  2 Re    0.00000   -0.02257    1.95601
  3 O     3.38375    0.00121   -0.49449
  4 O    -3.38375    0.00121   -0.49449
  5 O     0.00000   -0.13830    3.51368
  6 O    -0.00000    0.10113   -3.02538
  7 Re    0.00000   -0.04488   -0.25477
  8 Re   -0.00000    0.31596   -0.95322
  9 O     3.44397   -0.06310   -0.16215
 10 O    -3.44397   -0.06310   -0.16215
 11 O    -0.00000    0.20177    2.73285
 12 O     0.00000   -0.00304   -0.08600
 13 Re    0.00000   -0.00307   -0.04878
 14 Re    0.00000   -0.03125   -0.01317
 15 O     0.01661    0.01767    0.00491
 16 O    -0.01661    0.01767    0.00491
 17 O     0.00000   -0.60373    0.32403
 18 O     0.00000   -0.01579    0.04632
 19 Re    0.00000   -0.02077    0.06736
 20 Re   -0.00000    2.09242    3.02791
 21 O     0.11794   -0.03365   -0.09569
 22 O    -0.11794   -0.03365   -0.09569
 23 O    -0.00000    0.09181   -0.13271
 24 O    -0.00000    0.02096    0.10624
 25 Re   -0.00000    0.00247   -2.99641
 26 Re    0.00000   -0.00609    2.05895
 27 O     3.38860   -0.04310   -0.45629
 28 O    -3.38860   -0.04310   -0.45629
 29 O    -0.00000    0.06996    3.51649
 30 O     0.00000   -0.03241   -3.06478
 31 Re    0.00000   -0.03731   -0.22427
 32 Re    0.00000   -0.20910   -1.10927
 33 O     3.57565   -0.04625   -0.26397
 34 O    -3.57565   -0.04625   -0.26397
 35 O     0.00000   -0.05016    2.95346
 36 O     0.00000   -0.04969   -0.02590
 37 Re   -0.00000    0.31318    0.24316
 38 Re    0.00000   -0.00729   -0.02931
 39 O     0.01640   -0.02979   -0.00763
 40 O    -0.01640   -0.02979   -0.00763
 41 O    -0.00000    0.29963   -0.81124
 42 O     0.00000   -0.00821   -0.02027
 43 Re    0.00000   -0.24688    0.03016
 44 Re    0.00000   -1.31940   -1.96820
 45 O     0.50901   -0.19318   -0.41540
 46 O    -0.50901   -0.19318   -0.41540
 47 O     0.00000   -0.02068    0.07346
 48 O     0.00000   -0.02007    0.12920
 49 Re    0.00000   -0.10959   -2.95135
 50 Re   -0.00000    0.02762    1.95163
 51 O     3.38434    0.04346   -0.45641
 52 O    -3.38434    0.04346   -0.45641
 53 O     0.00000   -0.00473    3.49036
 54 O     0.00000   -0.07017   -3.00539
 55 Re   -0.00000    0.06632   -0.16813
 56 Re    0.00000   -0.00286   -0.36638
 57 O     3.45569    0.09147   -0.15189
 58 O    -3.45569    0.09147   -0.15189
 59 O     0.00000   -0.10567    2.66017
 60 O     0.00000   -0.00969   -0.14661
 61 Re    0.00000   -0.19084    0.25507
 62 Re   -0.00000    0.02039    0.03113
 63 O    -0.00630   -0.00053   -0.03928
 64 O     0.00630   -0.00053   -0.03928
 65 O    -0.00000    0.03265    0.12044
 66 O     0.00000   -0.00780   -0.01850
 67 Re   -0.00000    0.21116    0.04693
 68 Re    0.00000   -0.53329    0.19273
 69 O     0.41403    0.11899    0.17553
 70 O    -0.41403    0.11899    0.17553
 71 O     0.00000   -0.00260   -0.07770
 72 N    -0.00000    2.92320   -0.30223
 73 N     0.00000   -1.89014   -1.32295
 74 O     0.00000   -0.35851   -0.93168
 75 O     0.00000   -0.41196    2.14164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.019513   24.491962    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.733404   24.768597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.798398   25.945823    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.470572   25.574471    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:03:17  -3.31   +inf  -610.494825    2      1      
iter:   2  09:05:49  -3.51  -3.01  -610.929734    3      1      
iter:   3  09:08:21  -3.76  -2.17  -610.497389    3      1      
iter:   4  09:10:53  -4.41  -2.99  -610.489095    2      1      
iter:   5  09:13:25  -4.97  -3.20  -610.482836    2      1      
iter:   6  09:15:57  -5.29  -4.12  -610.482873    2      1      
iter:   7  09:18:29  -5.38  -4.20  -610.482762    2      1      
iter:   8  09:21:01  -5.59  -4.33  -610.482679    2      1      
iter:   9  09:23:33  -5.92  -4.39  -610.482498    2      1      
iter:  10  09:25:59  -6.08  -4.10  -610.483790    2      1      
iter:  11  09:28:30  -6.15  -3.72  -610.482662    2      1      
iter:  12  09:31:02  -6.49  -4.65  -610.482721    2      1      
iter:  13  09:33:35  -6.79  -4.61  -610.482636    2      1      
iter:  14  09:36:06  -7.20  -4.72  -610.482767    2      1      
iter:  15  09:38:38  -7.46  -4.62  -610.482638    2      1      

Converged after 15 iterations.

Dipole moment: (-55.731832, -34.833299, -0.300901) |e|*Ang

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

Kinetic:       +577.188464
Potential:     -666.982018
External:        +0.000000
XC:            -546.986674
Entropy (-ST):   -1.697649
Local:          +27.146414
--------------------------
Free energy:   -611.331463
Extrapolated:  -610.482638

Fermi level: -5.44443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.50946    0.14602
  0   310     -5.48653    0.13416
  0   311     -5.47801    0.12959
  0   312     -5.45306    0.11590

  1   309     -5.64903    0.39357
  1   310     -5.60251    0.36859
  1   311     -5.59941    0.36661
  1   312     -5.56463    0.34172



Forces in eV/Ang:
  0 O     0.00000   -0.00468    0.08282
  1 Re   -0.00000    0.14377   -2.95334
  2 Re    0.00000   -0.02253    1.96006
  3 O     3.38368    0.00120   -0.49327
  4 O    -3.38368    0.00120   -0.49327
  5 O     0.00000   -0.13862    3.51441
  6 O    -0.00000    0.10126   -3.02393
  7 Re    0.00000   -0.04501   -0.25430
  8 Re   -0.00000    0.31628   -0.95235
  9 O     3.44397   -0.06314   -0.16195
 10 O    -3.44397   -0.06314   -0.16195
 11 O    -0.00000    0.20170    2.73335
 12 O     0.00000   -0.00345   -0.08667
 13 Re    0.00000    0.00023   -0.05162
 14 Re    0.00000   -0.03115   -0.01313
 15 O     0.01653    0.01777    0.00501
 16 O    -0.01653    0.01777    0.00501
 17 O     0.00000   -0.60650    0.30815
 18 O     0.00000   -0.01593    0.04795
 19 Re    0.00000   -0.02072    0.06865
 20 Re   -0.00000    2.09933    3.05212
 21 O     0.11981   -0.03421   -0.09881
 22 O    -0.11981   -0.03421   -0.09881
 23 O    -0.00000    0.09112   -0.13705
 24 O    -0.00000    0.02097    0.10675
 25 Re   -0.00000    0.00259   -2.99574
 26 Re    0.00000   -0.00613    2.06294
 27 O     3.38851   -0.04312   -0.45506
 28 O    -3.38851   -0.04312   -0.45506
 29 O    -0.00000    0.07007    3.51750
 30 O     0.00000   -0.03248   -3.06332
 31 Re    0.00000   -0.03732   -0.22403
 32 Re    0.00000   -0.20925   -1.10857
 33 O     3.57552   -0.04618   -0.26372
 34 O    -3.57552   -0.04618   -0.26372
 35 O     0.00000   -0.05014    2.95417
 36 O     0.00000   -0.04875   -0.02661
 37 Re   -0.00000    0.31082    0.24718
 38 Re    0.00000   -0.00706   -0.02866
 39 O     0.01649   -0.02983   -0.00748
 40 O    -0.01649   -0.02983   -0.00748
 41 O    -0.00000    0.30071   -0.81712
 42 O     0.00000   -0.00766   -0.02058
 43 Re    0.00000   -0.24635    0.03159
 44 Re    0.00000   -1.30361   -1.98597
 45 O     0.51506   -0.18913   -0.42789
 46 O    -0.51506   -0.18913   -0.42789
 47 O     0.00000   -0.02068    0.07022
 48 O     0.00000   -0.02008    0.12984
 49 Re    0.00000   -0.11006   -2.95077
 50 Re   -0.00000    0.02760    1.95560
 51 O     3.38430    0.04351   -0.45519
 52 O    -3.38430    0.04351   -0.45519
 53 O     0.00000   -0.00445    3.49069
 54 O     0.00000   -0.07024   -3.00392
 55 Re   -0.00000    0.06647   -0.16780
 56 Re    0.00000   -0.00319   -0.36552
 57 O     3.45575    0.09151   -0.15173
 58 O    -3.45575    0.09151   -0.15173
 59 O     0.00000   -0.10559    2.66086
 60 O     0.00000   -0.01012   -0.14746
 61 Re    0.00000   -0.19185    0.25495
 62 Re   -0.00000    0.02008    0.03185
 63 O    -0.00669   -0.00066   -0.03914
 64 O     0.00669   -0.00066   -0.03914
 65 O    -0.00000    0.03467    0.12509
 66 O     0.00000   -0.00728   -0.01803
 67 Re   -0.00000    0.21084    0.04831
 68 Re    0.00000   -0.53602    0.19490
 69 O     0.41313    0.11677    0.17753
 70 O    -0.41313    0.11677    0.17753
 71 O     0.00000   -0.00256   -0.07966
 72 N    -0.00000    2.95494   -0.21832
 73 N     0.00000   -1.92855   -1.25225
 74 O     0.00000   -0.32162   -1.09394
 75 O     0.00000   -0.41639    2.09652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    4.004229   24.492951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.732298   24.742856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.783052   25.926526    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.448705   25.577872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:46  -2.33   +inf  -610.542691    3      1      
iter:   2  10:03:18  -3.01  -2.79  -610.644875    3      1      
iter:   3  10:05:50  -3.43  -2.43  -610.558389    3      1      
iter:   4  10:08:22  -3.89  -2.74  -610.522077    3      1      
iter:   5  10:10:54  -4.26  -3.01  -610.524737    2      1      
iter:   6  10:13:27  -4.35  -3.12  -610.517260    2      1      
iter:   7  10:15:59  -4.42  -3.73  -610.517228    2      1      
iter:   8  10:18:24  -4.81  -3.81  -610.516579    2      1      
iter:   9  10:20:56  -5.03  -3.49  -610.516620    2      1      
iter:  10  10:23:28  -5.27  -3.65  -610.516794    2      1      
iter:  11  10:26:00  -5.38  -4.01  -610.516373    2      1      
iter:  12  10:28:32  -5.48  -4.03  -610.516275    2      1      
iter:  13  10:31:05  -5.68  -3.94  -610.517370    2      1      
iter:  14  10:33:30  -6.10  -3.81  -610.516512    2      1      
iter:  15  10:36:02  -6.46  -4.30  -610.516513    2      1      
iter:  16  10:38:34  -6.74  -4.24  -610.516528    2      1      
iter:  17  10:41:06  -6.89  -4.33  -610.516612    2      1      
iter:  18  10:43:38  -6.69  -4.60  -610.516468    2      1      
iter:  19  10:46:10  -6.79  -4.32  -610.516692    2      1      
iter:  20  10:48:41  -7.23  -4.57  -610.516601    2      1      
iter:  21  10:51:13  -7.15  -4.76  -610.516553    2      1      
iter:  22  10:53:46  -7.05  -4.54  -610.516521    2      1      
iter:  23  10:56:18  -7.15  -4.48  -610.516698    2      1      
iter:  24  10:58:48  -7.46  -4.62  -610.516628    2      1      

Converged after 24 iterations.

Dipole moment: (-55.732041, -34.810098, -0.324202) |e|*Ang

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

Kinetic:       +576.763755
Potential:     -666.636980
External:        +0.000000
XC:            -546.952920
Entropy (-ST):   -1.695837
Local:          +27.157435
--------------------------
Free energy:   -611.364546
Extrapolated:  -610.516628

Fermi level: -5.46682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.53165    0.14591
  0   310     -5.50929    0.13435
  0   311     -5.49998    0.12937
  0   312     -5.47514    0.11573

  1   309     -5.67129    0.39351
  1   310     -5.62437    0.36825
  1   311     -5.62307    0.36743
  1   312     -5.58737    0.34200



Forces in eV/Ang:
  0 O     0.00000   -0.00490    0.08376
  1 Re   -0.00000    0.14435   -2.95575
  2 Re    0.00000   -0.02238    1.95839
  3 O     3.38297    0.00118   -0.49422
  4 O    -3.38297    0.00118   -0.49422
  5 O     0.00000   -0.13875    3.51382
  6 O    -0.00000    0.10123   -3.02756
  7 Re    0.00000   -0.04501   -0.25573
  8 Re   -0.00000    0.31704   -0.95179
  9 O     3.44413   -0.06307   -0.16295
 10 O    -3.44413   -0.06307   -0.16295
 11 O    -0.00000    0.20156    2.73263
 12 O     0.00000   -0.00460   -0.09200
 13 Re   -0.00000    0.01075   -0.06035
 14 Re    0.00000   -0.03156   -0.01592
 15 O     0.01723    0.01830    0.00420
 16 O    -0.01723    0.01830    0.00420
 17 O     0.00000   -0.61403    0.24668
 18 O     0.00000   -0.01558    0.05013
 19 Re    0.00000   -0.01978    0.07709
 20 Re   -0.00000    2.15789    3.22562
 21 O     0.12438   -0.03956   -0.10525
 22 O    -0.12438   -0.03956   -0.10525
 23 O    -0.00000    0.09185   -0.14907
 24 O    -0.00000    0.02111    0.10756
 25 Re   -0.00000    0.00281   -2.99837
 26 Re    0.00000   -0.00623    2.06142
 27 O     3.38785   -0.04315   -0.45607
 28 O    -3.38785   -0.04315   -0.45607
 29 O    -0.00000    0.07005    3.51731
 30 O     0.00000   -0.03252   -3.06673
 31 Re    0.00000   -0.03772   -0.22568
 32 Re    0.00000   -0.20892   -1.10805
 33 O     3.57533   -0.04616   -0.26457
 34 O    -3.57533   -0.04616   -0.26457
 35 O     0.00000   -0.05015    2.95367
 36 O     0.00000   -0.04523   -0.03170
 37 Re   -0.00000    0.29678    0.25775
 38 Re    0.00000   -0.00686   -0.02964
 39 O     0.01776   -0.02993   -0.00777
 40 O    -0.01776   -0.02993   -0.00777
 41 O    -0.00000    0.31082   -0.82996
 42 O     0.00000   -0.00636   -0.02082
 43 Re    0.00000   -0.24750    0.03927
 44 Re    0.00000   -1.33461   -1.98562
 45 O     0.52993   -0.17195   -0.44982
 46 O    -0.52993   -0.17195   -0.44982
 47 O     0.00000   -0.02198    0.06724
 48 O     0.00000   -0.02004    0.13090
 49 Re    0.00000   -0.11105   -2.95338
 50 Re   -0.00000    0.02743    1.95388
 51 O     3.38367    0.04360   -0.45614
 52 O    -3.38367    0.04360   -0.45614
 53 O     0.00000   -0.00386    3.48955
 54 O     0.00000   -0.07018   -3.00737
 55 Re   -0.00000    0.06697   -0.16932
 56 Re    0.00000   -0.00452   -0.36403
 57 O     3.45594    0.09171   -0.15288
 58 O    -3.45594    0.09171   -0.15288
 59 O     0.00000   -0.10548    2.66037
 60 O     0.00000   -0.01249   -0.15067
 61 Re    0.00000   -0.19385    0.25390
 62 Re   -0.00000    0.02026    0.03193
 63 O    -0.00721   -0.00090   -0.03967
 64 O     0.00721   -0.00090   -0.03967
 65 O    -0.00000    0.03844    0.13364
 66 O     0.00000   -0.00759   -0.01823
 67 Re   -0.00000    0.21192    0.04901
 68 Re    0.00000   -0.53934    0.19290
 69 O     0.41617    0.11023    0.18153
 70 O    -0.41617    0.11023    0.18153
 71 O     0.00000   -0.00209   -0.08308
 72 N    -0.00000    2.94700   -0.26008
 73 N     0.00000   -1.97391   -0.93422
 74 O     0.00000   -0.37566   -1.50670
 75 O     0.00000   -0.46441    2.08866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.987607   24.493108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.729895   24.715365    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.768322   25.899986    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.427818   25.580505    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:27  -2.27   +inf  -610.964595    4      1      
iter:   2  11:18:56  -1.98  -2.24  -625.440759    36     1      
iter:   3  11:21:28  -2.29  -1.48  -610.972348    4      1      
iter:   4  11:24:00  -3.14  -2.19  -610.635420    3      1      
iter:   5  11:26:32  -3.72  -2.56  -610.574882    3      1      
iter:   6  11:29:05  -4.11  -2.97  -610.560505    2      1      
