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

User:   hao@node246.cluster
Date:   Tue Jun  1 16:35:13 2021
Arch:   x86_64
Pid:    21589
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Re as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -10991898.170130

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 109.14 MiB
  Calculator: 745.36 MiB
    Density: 21.29 MiB
      Arrays: 4.10 MiB
      Localized functions: 15.65 MiB
      Mixer: 1.54 MiB
    Hamiltonian: 3.80 MiB
      Arrays: 2.68 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.12 MiB
    Wavefunctions: 720.27 MiB
      Arrays psit_nG: 577.53 MiB
      Eigensolver: 138.40 MiB
      Projections: 1.95 MiB
      Projectors: 2.39 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
            O    N                 
                   O               
          ORe   O   Re O           
        O          Re              
         Re O O     O O            
          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  Re OO             
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re         O               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474929    1.948736   26.339191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.486083    2.494339   27.300433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482152    4.261955   24.434600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:01  +0.87   +inf  -671.378294    3      1      
iter:   2  16:43:52  -0.05  -0.98  -650.449560    35     1      
iter:   3  16:47:45  +0.31  -1.03  -699.631951    35     1      
iter:   4  16:51:36  -0.08  -1.10  -641.576288    3      1      
iter:   5  16:55:30  -0.74  -1.17  -610.780367    37     1      
iter:   6  16:59:22  -1.41  -1.38  -606.022289    36     1      
iter:   7  17:03:14  -1.59  -1.44  -606.232320    3      1      
iter:   8  17:07:07  -1.41  -1.46  -606.543475    35     1      
iter:   9  17:10:58  -1.43  -1.53  -606.809983    3      1      
iter:  10  17:14:50  -1.59  -1.62  -608.905343    3      1      
iter:  11  17:18:42  -1.86  -1.61  -606.541180    4      1      
iter:  12  17:22:34  -1.76  -1.88  -606.920934    4      1      
iter:  13  17:26:25  -1.94  -2.02  -606.606446    3      1      
iter:  14  17:30:16  -2.18  -2.25  -606.513454    3      1      
iter:  15  17:34:08  -2.44  -2.35  -606.494190    3      1      
iter:  16  17:37:59  -2.46  -2.40  -606.431480    3      1      
iter:  17  17:41:51  -2.63  -2.62  -606.426609    2      1      
iter:  18  17:45:42  -2.87  -2.69  -606.424049    3      1      
iter:  19  17:49:34  -3.09  -2.76  -606.422208    3      1      
iter:  20  17:53:27  -3.31  -2.78  -606.420714    3      1      
iter:  21  17:57:20  -3.37  -2.87  -606.424461    3      1      
iter:  22  18:01:14  -3.51  -2.84  -606.426124    3      1      
iter:  23  18:05:06  -3.54  -2.88  -606.424872    3      1      
iter:  24  18:08:59  -3.60  -3.03  -606.428782    2      1      
iter:  25  18:12:52  -3.75  -3.08  -606.428676    2      1      
iter:  26  18:16:45  -3.79  -3.09  -606.429655    2      1      
iter:  27  18:20:38  -3.94  -3.24  -606.430058    3      1      
iter:  28  18:24:30  -3.97  -3.25  -606.430105    2      1      
iter:  29  18:28:22  -4.07  -3.42  -606.429954    2      1      
iter:  30  18:32:15  -4.17  -3.53  -606.430040    2      1      
iter:  31  18:36:07  -4.32  -3.62  -606.429958    2      1      
iter:  32  18:39:45  -4.49  -3.59  -606.429935    2      1      
iter:  33  18:43:19  -4.65  -3.76  -606.429921    2      1      
iter:  34  18:46:54  -4.86  -3.67  -606.429740    2      1      
iter:  35  18:50:28  -5.01  -3.90  -606.429748    2      1      
iter:  36  18:54:02  -5.11  -3.90  -606.429738    2      1      
iter:  37  18:57:37  -5.26  -3.94  -606.429686    2      1      
iter:  38  19:01:30  -5.48  -3.96  -606.429778    2      1      
iter:  39  19:05:23  -5.67  -3.95  -606.429759    2      1      
iter:  40  19:09:16  -5.83  -3.91  -606.429749    2      1      
iter:  41  19:13:10  -6.05  -3.99  -606.429733    2      1      
iter:  42  19:17:02  -6.19  -4.08  -606.429725    2      1      
iter:  43  19:20:55  -6.37  -4.12  -606.429711    2      1      
iter:  44  19:24:48  -6.59  -4.14  -606.429763    2      1      
iter:  45  19:28:41  -6.66  -4.21  -606.429704    2      1      
iter:  46  19:32:35  -6.82  -4.23  -606.429712    2      1      
iter:  47  19:36:28  -7.03  -4.27  -606.429716    2      1      
iter:  48  19:40:17  -7.31  -4.49  -606.429707    2      1      
iter:  49  19:43:52  -7.38  -4.54  -606.429709    2      1      
iter:  50  19:47:27  -7.35  -4.61  -606.429734    2      1      
iter:  51  19:50:57  -7.66  -4.78  -606.429716    2      1      

Converged after 51 iterations.

Dipole moment: (-56.484290, -36.845881, -0.216141) |e|*Ang

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

Kinetic:       +571.089948
Potential:     -662.915899
External:        +0.000000
XC:            -540.408675
Entropy (-ST):   -1.675261
Local:          +26.642540
--------------------------
Free energy:   -607.267347
Extrapolated:  -606.429716

Fermi level: -5.36447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.40816    0.13501
  0   307     -5.39912    0.13017
  0   308     -5.39489    0.12788
  0   309     -5.36231    0.10991

  1   306     -5.57711    0.39709
  1   307     -5.53568    0.37650
  1   308     -5.48508    0.34205
  1   309     -5.45829    0.31944



Forces in eV/Ang:
  0 O    -0.00007    0.01006    0.07565
  1 Re    0.00016    0.12393   -2.92988
  2 Re    0.00005   -0.02660    1.94075
  3 O     3.38035    0.00179   -0.48843
  4 O    -3.38040    0.00176   -0.48846
  5 O    -0.00023   -0.10411    3.48968
  6 O     0.00009    0.10548   -3.00990
  7 Re   -0.00053   -0.04419   -0.26031
  8 Re    0.00060    0.28197   -1.12170
  9 O     3.44247   -0.06598   -0.16015
 10 O    -3.44202   -0.06579   -0.15905
 11 O     0.00039    0.22323    2.73684
 12 O    -0.00112    0.02427    0.20320
 13 Re    0.00368   -0.43390    0.18050
 14 Re   -0.00493   -0.00186    0.01898
 15 O    -0.03314    0.00370    0.02776
 16 O     0.03656    0.00352    0.02648
 17 O    -0.00057   -0.12937    0.99019
 18 O     0.00274   -0.00124   -0.05122
 19 Re   -0.00159   -0.05123   -0.08310
 20 Re    0.00343   -0.18100   -2.57993
 21 O    -0.07333    0.27290    0.39078
 22 O     0.07578    0.27908    0.39064
 23 O    -0.00205   -0.01617    0.06062
 24 O     0.00001    0.01796    0.12334
 25 Re    0.00012   -0.07117   -2.98103
 26 Re   -0.00009   -0.00329    2.04699
 27 O     3.38496   -0.04314   -0.44934
 28 O    -3.38495   -0.04310   -0.44941
 29 O    -0.00014    0.07906    3.42155
 30 O     0.00013   -0.02824   -3.05395
 31 Re   -0.00043   -0.03684   -0.22408
 32 Re    0.00065   -0.23478   -1.09594
 33 O     3.57311   -0.03735   -0.26875
 34 O    -3.57279   -0.03757   -0.26796
 35 O     0.00058   -0.03398    2.89661
 36 O    -0.00038   -0.15393    0.20777
 37 Re    0.00256    0.52349   -0.46531
 38 Re   -0.00494   -0.03275    0.00495
 39 O    -0.01926   -0.00844    0.02917
 40 O     0.02185   -0.00828    0.02742
 41 O     0.00393   -0.05195    0.08367
 42 O     0.00224   -0.01136   -0.00626
 43 Re    0.00564   -0.01245   -0.10360
 44 Re   -0.00266    0.14226   -0.04457
 45 O    -0.26631   -0.28890    0.32309
 46 O     0.26621   -0.30460    0.31828
 47 O    -0.00235    0.03275    0.01501
 48 O    -0.00001   -0.03136    0.11665
 49 Re    0.00001   -0.02288   -2.93201
 50 Re    0.00000    0.02867    1.94075
 51 O     3.37935    0.04213   -0.45065
 52 O    -3.37931    0.04211   -0.45068
 53 O    -0.00023   -0.04283    3.49581
 54 O     0.00005   -0.06780   -3.00563
 55 Re   -0.00035    0.06253   -0.16921
 56 Re    0.00123    0.06761   -0.41920
 57 O     3.42522    0.09237   -0.14983
 58 O    -3.42501    0.09241   -0.14905
 59 O     0.00019   -0.08471    2.61009
 60 O    -0.00022    0.08894   -0.06929
 61 Re    0.00021    0.04375   -0.01318
 62 Re   -0.00370   -0.00047    0.00970
 63 O     0.00866   -0.00961    0.01014
 64 O    -0.00687   -0.00929    0.00973
 65 O    -0.00105    0.07696   -0.15918
 66 O     0.00208    0.01720   -0.02706
 67 Re    0.00839   -0.00985   -0.03718
 68 Re    0.00341    0.22809    0.32025
 69 O    -0.04392   -0.01286    0.00102
 70 O     0.02528    0.01395   -0.01850
 71 O     0.00009    0.00531    0.06727
 72 N     0.01564    0.00580    0.09064
 73 N    -0.00461   -0.15899   -0.12415
 74 O     0.02046   -0.03821    0.02687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475106    1.949505   26.341421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485915    2.493266   27.299106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482436    4.261373   24.434987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:25:42  -3.85   +inf  -606.556599    3      1      
iter:   2  20:29:17  -2.53  -2.49  -611.890767    4      1      
iter:   3  20:33:02  -2.90  -1.66  -606.445075    3      1      
iter:   4  20:36:56  -3.50  -2.90  -606.435853    3      1      
iter:   5  20:40:49  -4.10  -3.20  -606.431410    3      1      
iter:   6  20:44:44  -4.47  -3.77  -606.430823    3      1      
iter:   7  20:48:36  -4.70  -3.83  -606.430067    3      1      
iter:   8  20:52:29  -4.92  -3.98  -606.429905    2      1      
iter:   9  20:56:22  -5.44  -3.92  -606.430276    2      1      
iter:  10  21:00:15  -5.34  -3.58  -606.429469    3      1      
iter:  11  21:04:09  -5.70  -3.89  -606.429202    2      1      
iter:  12  21:08:02  -5.75  -4.02  -606.429214    2      1      
iter:  13  21:11:56  -6.00  -4.16  -606.429171    2      1      
iter:  14  21:15:35  -6.20  -4.39  -606.429174    2      1      
iter:  15  21:19:10  -6.59  -4.45  -606.429225    2      1      
iter:  16  21:22:44  -6.54  -4.15  -606.429186    2      1      
iter:  17  21:26:17  -6.74  -4.59  -606.429171    2      1      
iter:  18  21:29:52  -6.94  -4.70  -606.429189    2      1      
iter:  19  21:33:26  -7.15  -4.71  -606.429159    2      1      
iter:  20  21:37:01  -7.35  -5.02  -606.429148    2      1      
iter:  21  21:40:31  -7.65  -4.99  -606.429148    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484246, -36.845663, -0.217678) |e|*Ang

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

Kinetic:       +571.856963
Potential:     -663.553634
External:        +0.000000
XC:            -540.541333
Entropy (-ST):   -1.675250
Local:          +26.646480
--------------------------
Free energy:   -607.266773
Extrapolated:  -606.429148

Fermi level: -5.36596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.40972    0.13504
  0   307     -5.40055    0.13014
  0   308     -5.39648    0.12794
  0   309     -5.36367    0.10984

  1   306     -5.57864    0.39710
  1   307     -5.53724    0.37653
  1   308     -5.48649    0.34199
  1   309     -5.45979    0.31945



Forces in eV/Ang:
  0 O    -0.00007    0.01002    0.07430
  1 Re    0.00016    0.12407   -2.93144
  2 Re    0.00005   -0.02650    1.93607
  3 O     3.38206    0.00179   -0.49109
  4 O    -3.38211    0.00176   -0.49112
  5 O    -0.00023   -0.10412    3.49124
  6 O     0.00009    0.10540   -3.00754
  7 Re   -0.00053   -0.04421   -0.25946
  8 Re    0.00060    0.28202   -1.12206
  9 O     3.44340   -0.06581   -0.15999
 10 O    -3.44295   -0.06563   -0.15889
 11 O     0.00039    0.22298    2.73758
 12 O    -0.00112    0.02459    0.20619
 13 Re    0.00366   -0.43275    0.18061
 14 Re   -0.00493   -0.00158    0.01962
 15 O    -0.03478    0.00372    0.02747
 16 O     0.03820    0.00353    0.02618
 17 O    -0.00059   -0.12890    0.99011
 18 O     0.00276   -0.00113   -0.05025
 19 Re   -0.00160   -0.05330   -0.07994
 20 Re    0.00365   -0.18120   -2.57392
 21 O    -0.07489    0.27209    0.39422
 22 O     0.07729    0.27825    0.39409
 23 O    -0.00203   -0.01620    0.05973
 24 O     0.00001    0.01795    0.12187
 25 Re    0.00011   -0.07111   -2.98244
 26 Re   -0.00009   -0.00332    2.04237
 27 O     3.38674   -0.04305   -0.45203
 28 O    -3.38673   -0.04301   -0.45211
 29 O    -0.00014    0.07909    3.42334
 30 O     0.00013   -0.02821   -3.05163
 31 Re   -0.00043   -0.03679   -0.22344
 32 Re    0.00065   -0.23483   -1.09634
 33 O     3.57389   -0.03730   -0.26891
 34 O    -3.57357   -0.03752   -0.26812
 35 O     0.00058   -0.03403    2.89801
 36 O    -0.00038   -0.15396    0.21091
 37 Re    0.00259    0.52343   -0.46453
 38 Re   -0.00495   -0.03286    0.00597
 39 O    -0.02026   -0.00825    0.03004
 40 O     0.02286   -0.00810    0.02827
 41 O     0.00382   -0.05232    0.08062
 42 O     0.00228   -0.01166   -0.00619
 43 Re    0.00540   -0.01270   -0.10000
 44 Re   -0.00236    0.14293   -0.02651
 45 O    -0.26576   -0.28799    0.32660
 46 O     0.26584   -0.30326    0.32214
 47 O    -0.00234    0.03135    0.01660
 48 O    -0.00001   -0.03131    0.11544
 49 Re    0.00001   -0.02308   -2.93355
 50 Re    0.00000    0.02859    1.93607
 51 O     3.38111    0.04204   -0.45336
 52 O    -3.38108    0.04202   -0.45339
 53 O    -0.00023   -0.04282    3.49764
 54 O     0.00005   -0.06770   -3.00335
 55 Re   -0.00035    0.06253   -0.16847
 56 Re    0.00123    0.06756   -0.41939
 57 O     3.42616    0.09218   -0.14966
 58 O    -3.42595    0.09222   -0.14888
 59 O     0.00019   -0.08449    2.61018
 60 O    -0.00023    0.08906   -0.06802
 61 Re    0.00028    0.04313   -0.01250
 62 Re   -0.00370   -0.00068    0.01011
 63 O     0.00778   -0.00986    0.01047
 64 O    -0.00599   -0.00953    0.01005
 65 O    -0.00108    0.07675   -0.15953
 66 O     0.00209    0.01789   -0.02487
 67 Re    0.00817   -0.00723   -0.03451
 68 Re    0.00359    0.22677    0.32744
 69 O    -0.04230   -0.01334    0.00453
 70 O     0.02391    0.01296   -0.01447
 71 O     0.00011    0.00676    0.06622
 72 N     0.00703   -0.27527   -0.41747
 73 N     0.00077    0.13963    0.38331
 74 O     0.01909   -0.04007    0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475184    1.948785   26.340677    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485808    2.494110   27.300680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482632    4.260945   24.435186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:00:11  -4.34   +inf  -606.435481    3      1      
iter:   2  22:04:04  -4.11  -3.17  -606.496399    3      1      
iter:   3  22:07:55  -4.27  -2.64  -606.456436    3      1      
iter:   4  22:11:48  -4.72  -2.81  -606.430161    2      1      
iter:   5  22:15:40  -5.29  -3.91  -606.430120    2      1      
iter:   6  22:19:33  -5.52  -3.93  -606.430025    2      1      
iter:   7  22:23:24  -5.69  -4.08  -606.430008    2      1      
iter:   8  22:27:07  -5.73  -4.08  -606.429790    2      1      
iter:   9  22:30:41  -5.55  -4.20  -606.430603    2      1      
iter:  10  22:34:15  -6.00  -3.61  -606.429864    2      1      
iter:  11  22:37:50  -6.41  -4.23  -606.429803    2      1      
iter:  12  22:41:24  -7.03  -4.48  -606.429816    2      1      
iter:  13  22:44:59  -7.01  -4.42  -606.429806    2      1      
iter:  14  22:48:35  -6.69  -4.73  -606.429785    2      1      
iter:  15  22:52:09  -6.88  -4.78  -606.429794    2      1      
iter:  16  22:55:48  -7.33  -4.59  -606.429784    2      1      
iter:  17  22:59:23  -7.42  -4.60  -606.429771    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484248, -36.846522, -0.215701) |e|*Ang

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

Kinetic:       +571.436420
Potential:     -663.225238
External:        +0.000000
XC:            -540.448981
Entropy (-ST):   -1.675342
Local:          +26.645700
--------------------------
Free energy:   -607.267442
Extrapolated:  -606.429771

Fermi level: -5.36396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.40768    0.13502
  0   307     -5.39858    0.13015
  0   308     -5.39442    0.12790
  0   309     -5.36173    0.10987

  1   306     -5.57661    0.39709
  1   307     -5.53520    0.37651
  1   308     -5.48453    0.34201
  1   309     -5.45777    0.31943



Forces in eV/Ang:
  0 O    -0.00007    0.01003    0.07460
  1 Re    0.00016    0.12405   -2.92997
  2 Re    0.00005   -0.02652    1.94086
  3 O     3.38185    0.00178   -0.48934
  4 O    -3.38190    0.00176   -0.48937
  5 O    -0.00023   -0.10413    3.49162
  6 O     0.00009    0.10539   -3.00705
  7 Re   -0.00053   -0.04423   -0.25945
  8 Re    0.00060    0.28193   -1.12188
  9 O     3.44349   -0.06582   -0.16013
 10 O    -3.44305   -0.06564   -0.15903
 11 O     0.00039    0.22305    2.73757
 12 O    -0.00112    0.02482    0.20608
 13 Re    0.00365   -0.43266    0.18111
 14 Re   -0.00493   -0.00158    0.01934
 15 O    -0.03492    0.00371    0.02756
 16 O     0.03835    0.00353    0.02628
 17 O    -0.00058   -0.12960    0.99206
 18 O     0.00276   -0.00099   -0.04984
 19 Re   -0.00159   -0.05283   -0.08373
 20 Re    0.00376   -0.18045   -2.57630
 21 O    -0.07438    0.27275    0.38875
 22 O     0.07674    0.27891    0.38867
 23 O    -0.00198   -0.01634    0.05974
 24 O     0.00001    0.01795    0.12219
 25 Re    0.00011   -0.07114   -2.98099
 26 Re   -0.00009   -0.00332    2.04707
 27 O     3.38651   -0.04307   -0.45029
 28 O    -3.38650   -0.04303   -0.45036
 29 O    -0.00014    0.07909    3.42369
 30 O     0.00013   -0.02821   -3.05122
 31 Re   -0.00043   -0.03680   -0.22335
 32 Re    0.00064   -0.23477   -1.09609
 33 O     3.57398   -0.03728   -0.26905
 34 O    -3.57366   -0.03750   -0.26826
 35 O     0.00058   -0.03403    2.89800
 36 O    -0.00038   -0.15412    0.21062
 37 Re    0.00262    0.52354   -0.46492
 38 Re   -0.00495   -0.03285    0.00554
 39 O    -0.02026   -0.00826    0.03001
 40 O     0.02286   -0.00811    0.02823
 41 O     0.00377   -0.05256    0.08112
 42 O     0.00230   -0.01162   -0.00604
 43 Re    0.00525   -0.01259   -0.10316
 44 Re   -0.00215    0.14308   -0.02533
 45 O    -0.26545   -0.28864    0.32160
 46 O     0.26565   -0.30359    0.31746
 47 O    -0.00228    0.03179    0.01466
 48 O    -0.00001   -0.03132    0.11570
 49 Re    0.00001   -0.02304   -2.93210
 50 Re    0.00000    0.02862    1.94082
 51 O     3.38089    0.04206   -0.45162
 52 O    -3.38085    0.04204   -0.45165
 53 O    -0.00023   -0.04282    3.49817
 54 O     0.00005   -0.06771   -3.00285
 55 Re   -0.00034    0.06255   -0.16836
 56 Re    0.00123    0.06763   -0.41934
 57 O     3.42626    0.09217   -0.14978
 58 O    -3.42605    0.09221   -0.14900
 59 O     0.00019   -0.08460    2.61015
 60 O    -0.00024    0.08887   -0.06817
 61 Re    0.00033    0.04323   -0.01294
 62 Re   -0.00370   -0.00067    0.00981
 63 O     0.00773   -0.00985    0.01053
 64 O    -0.00594   -0.00951    0.01010
 65 O    -0.00108    0.07690   -0.15855
 66 O     0.00210    0.01775   -0.02468
 67 Re    0.00803   -0.00767   -0.03770
 68 Re    0.00371    0.22799    0.32154
 69 O    -0.04246   -0.01417    0.00141
 70 O     0.02423    0.01176   -0.01719
 71 O     0.00014    0.00651    0.06544
 72 N     0.01302   -0.08184   -0.06269
 73 N    -0.00279   -0.08334    0.02189
 74 O     0.01831   -0.04452    0.00945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475444    1.948484   26.341716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485501    2.494261   27.301675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483129    4.259717   24.435584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:53  -4.78   +inf  -606.446167    2      1      
iter:   2  23:21:46  -3.38  -2.91  -607.269365    3      1      
iter:   3  23:25:38  -3.66  -2.06  -606.430729    3      1      
iter:   4  23:29:30  -4.31  -3.44  -606.430035    3      1      
iter:   5  23:33:23  -4.88  -4.12  -606.429855    2      1      
iter:   6  23:37:15  -5.28  -4.57  -606.429846    2      1      
iter:   7  23:41:06  -5.59  -4.78  -606.429817    2      1      
iter:   8  23:44:58  -5.93  -4.78  -606.429808    2      1      
iter:   9  23:48:31  -6.22  -5.03  -606.429804    2      1      
iter:  10  23:52:05  -6.60  -4.75  -606.429791    2      1      
iter:  11  23:55:38  -6.80  -4.84  -606.429806    2      1      
iter:  12  23:59:12  -7.06  -4.97  -606.429794    2      1      
iter:  13  00:02:45  -7.29  -5.09  -606.429793    2      1      
iter:  14  00:06:13  -7.51  -5.29  -606.429797    2      1      

Converged after 14 iterations.

Dipole moment: (-56.484308, -36.845679, -0.217347) |e|*Ang

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

Kinetic:       +571.372804
Potential:     -663.173827
External:        +0.000000
XC:            -540.437389
Entropy (-ST):   -1.675358
Local:          +26.646294
--------------------------
Free energy:   -607.267476
Extrapolated:  -606.429797

Fermi level: -5.36555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.40932    0.13505
  0   307     -5.40012    0.13013
  0   308     -5.39608    0.12794
  0   309     -5.36324    0.10983

  1   306     -5.57823    0.39711
  1   307     -5.53680    0.37652
  1   308     -5.48607    0.34198
  1   309     -5.45937    0.31944



Forces in eV/Ang:
  0 O    -0.00008    0.01001    0.07444
  1 Re    0.00016    0.12414   -2.93037
  2 Re    0.00005   -0.02650    1.93958
  3 O     3.38195    0.00178   -0.48977
  4 O    -3.38200    0.00176   -0.48980
  5 O    -0.00023   -0.10411    3.49157
  6 O     0.00008    0.10536   -3.00718
  7 Re   -0.00053   -0.04422   -0.25972
  8 Re    0.00060    0.28200   -1.12199
  9 O     3.44339   -0.06581   -0.16011
 10 O    -3.44295   -0.06563   -0.15901
 11 O     0.00039    0.22304    2.73793
 12 O    -0.00112    0.02454    0.20647
 13 Re    0.00363   -0.43264    0.18130
 14 Re   -0.00494   -0.00158    0.02023
 15 O    -0.03480    0.00374    0.02780
 16 O     0.03823    0.00354    0.02652
 17 O    -0.00058   -0.12979    0.99179
 18 O     0.00277   -0.00110   -0.04964
 19 Re   -0.00159   -0.05278   -0.08228
 20 Re    0.00408   -0.18061   -2.57660
 21 O    -0.07451    0.27267    0.39083
 22 O     0.07678    0.27879    0.39088
 23 O    -0.00187   -0.01639    0.05832
 24 O     0.00001    0.01797    0.12204
 25 Re    0.00011   -0.07118   -2.98135
 26 Re   -0.00009   -0.00332    2.04585
 27 O     3.38660   -0.04306   -0.45069
 28 O    -3.38658   -0.04302   -0.45077
 29 O    -0.00013    0.07912    3.42362
 30 O     0.00014   -0.02825   -3.05137
 31 Re   -0.00042   -0.03681   -0.22369
 32 Re    0.00062   -0.23488   -1.09628
 33 O     3.57386   -0.03727   -0.26904
 34 O    -3.57355   -0.03748   -0.26825
 35 O     0.00057   -0.03403    2.89833
 36 O    -0.00038   -0.15396    0.21115
 37 Re    0.00270    0.52400   -0.46363
 38 Re   -0.00497   -0.03279    0.00698
 39 O    -0.02023   -0.00821    0.03015
 40 O     0.02283   -0.00808    0.02836
 41 O     0.00367   -0.05318    0.08067
 42 O     0.00237   -0.01156   -0.00600
 43 Re    0.00492   -0.01260   -0.10137
 44 Re   -0.00208    0.14603   -0.01096
 45 O    -0.26495   -0.28962    0.32205
 46 O     0.26543   -0.30365    0.31889
 47 O    -0.00203    0.03155    0.01474
 48 O    -0.00001   -0.03131    0.11556
 49 Re    0.00000   -0.02307   -2.93247
 50 Re    0.00000    0.02859    1.93955
 51 O     3.38098    0.04205   -0.45203
 52 O    -3.38095    0.04203   -0.45206
 53 O    -0.00023   -0.04287    3.49807
 54 O     0.00005   -0.06764   -3.00294
 55 Re   -0.00034    0.06256   -0.16872
 56 Re    0.00123    0.06766   -0.41933
 57 O     3.42616    0.09215   -0.14980
 58 O    -3.42594    0.09218   -0.14902
 59 O     0.00019   -0.08459    2.61047
 60 O    -0.00025    0.08891   -0.06763
 61 Re    0.00047    0.04309   -0.01270
 62 Re   -0.00371   -0.00075    0.01088
 63 O     0.00771   -0.00993    0.01071
 64 O    -0.00593   -0.00956    0.01026
 65 O    -0.00110    0.07694   -0.15830
 66 O     0.00211    0.01784   -0.02467
 67 Re    0.00775   -0.00767   -0.03638
 68 Re    0.00401    0.22739    0.32483
 69 O    -0.04323   -0.01442    0.00416
 70 O     0.02544    0.01052   -0.01320
 71 O     0.00023    0.00661    0.06489
 72 N     0.01480   -0.06549   -0.04926
 73 N    -0.00312   -0.09762    0.00609
 74 O     0.01745   -0.04812   -0.00689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476701    1.946701   26.345684    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484035    2.495568   27.307484    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485484    4.253771   24.437106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:10  -3.58   +inf  -606.439354    3      1      
iter:   2  00:48:03  -3.73  -3.06  -606.645446    3      1      
iter:   3  00:51:55  -3.96  -2.36  -606.454479    3      1      
iter:   4  00:55:46  -4.44  -2.82  -606.429812    3      1      
iter:   5  00:59:38  -4.96  -3.80  -606.429674    2      1      
iter:   6  01:03:30  -5.18  -3.74  -606.429449    3      1      
iter:   7  01:07:12  -5.44  -4.03  -606.429443    2      1      
iter:   8  01:10:47  -5.49  -3.97  -606.429194    2      1      
iter:   9  01:14:20  -5.79  -4.02  -606.429446    2      1      
iter:  10  01:17:55  -5.82  -3.90  -606.429160    2      1      
iter:  11  01:21:29  -6.15  -4.21  -606.429173    2      1      
iter:  12  01:25:03  -6.59  -4.35  -606.429122    2      1      
iter:  13  01:28:37  -6.45  -4.38  -606.429150    2      1      
iter:  14  01:32:12  -6.60  -4.48  -606.429136    2      1      
iter:  15  01:35:46  -6.99  -4.66  -606.429141    2      1      
iter:  16  01:39:19  -7.23  -4.74  -606.429125    2      1      
iter:  17  01:42:53  -7.33  -4.74  -606.429143    2      1      
iter:  18  01:46:27  -7.42  -4.74  -606.429123    2      1      

Converged after 18 iterations.

Dipole moment: (-56.484537, -36.844850, -0.219226) |e|*Ang

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

Kinetic:       +570.785510
Potential:     -662.704826
External:        +0.000000
XC:            -540.319413
Entropy (-ST):   -1.675595
Local:          +26.647403
--------------------------
Free energy:   -607.266920
Extrapolated:  -606.429123

Fermi level: -5.36666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41054    0.13510
  0   307     -5.40085    0.12992
  0   308     -5.39734    0.12802
  0   309     -5.36388    0.10957

  1   306     -5.57981    0.39730
  1   307     -5.53818    0.37667
  1   308     -5.48692    0.34177
  1   309     -5.46044    0.31940



Forces in eV/Ang:
  0 O    -0.00009    0.01001    0.07407
  1 Re    0.00018    0.12455   -2.92858
  2 Re    0.00005   -0.02652    1.94262
  3 O     3.38279    0.00177   -0.48879
  4 O    -3.38284    0.00175   -0.48882
  5 O    -0.00024   -0.10423    3.49352
  6 O     0.00007    0.10559   -3.00291
  7 Re   -0.00052   -0.04420   -0.25778
  8 Re    0.00060    0.28211   -1.12024
  9 O     3.44341   -0.06581   -0.15952
 10 O    -3.44298   -0.06562   -0.15842
 11 O     0.00039    0.22296    2.73784
 12 O    -0.00112    0.02417    0.20589
 13 Re    0.00351   -0.43187    0.18205
 14 Re   -0.00496   -0.00117    0.02025
 15 O    -0.03495    0.00371    0.02807
 16 O     0.03841    0.00350    0.02679
 17 O    -0.00073   -0.13031    0.99269
 18 O     0.00288   -0.00126   -0.04840
 19 Re   -0.00163   -0.05316   -0.08422
 20 Re    0.00575   -0.17970   -2.58069
 21 O    -0.07464    0.27315    0.38808
 22 O     0.07654    0.27914    0.38840
 23 O    -0.00168   -0.01641    0.05572
 24 O     0.00001    0.01798    0.12181
 25 Re    0.00010   -0.07135   -2.97950
 26 Re   -0.00009   -0.00337    2.04880
 27 O     3.38744   -0.04305   -0.44974
 28 O    -3.38742   -0.04301   -0.44981
 29 O    -0.00012    0.07929    3.42533
 30 O     0.00014   -0.02822   -3.04721
 31 Re   -0.00040   -0.03677   -0.22174
 32 Re    0.00055   -0.23522   -1.09474
 33 O     3.57381   -0.03730   -0.26843
 34 O    -3.57350   -0.03748   -0.26764
 35 O     0.00056   -0.03408    2.89848
 36 O    -0.00041   -0.15378    0.21121
 37 Re    0.00301    0.52563   -0.46121
 38 Re   -0.00500   -0.03281    0.00671
 39 O    -0.02025   -0.00826    0.03012
 40 O     0.02289   -0.00821    0.02824
 41 O     0.00275   -0.05594    0.08062
 42 O     0.00267   -0.01198   -0.00641
 43 Re    0.00287   -0.01264   -0.09899
 44 Re    0.00139    0.14751    0.03071
 45 O    -0.26346   -0.29431    0.31472
 46 O     0.26537   -0.30489    0.31429
 47 O    -0.00202    0.03127    0.01190
 48 O    -0.00001   -0.03130    0.11539
 49 Re   -0.00001   -0.02329   -2.93068
 50 Re   -0.00000    0.02865    1.94264
 51 O     3.38184    0.04206   -0.45108
 52 O    -3.38180    0.04204   -0.45110
 53 O    -0.00022   -0.04298    3.49953
 54 O     0.00005   -0.06792   -2.99885
 55 Re   -0.00032    0.06251   -0.16691
 56 Re    0.00124    0.06795   -0.41817
 57 O     3.42604    0.09219   -0.14912
 58 O    -3.42583    0.09219   -0.14833
 59 O     0.00020   -0.08442    2.61051
 60 O    -0.00034    0.08881   -0.06792
 61 Re    0.00106    0.04316   -0.01441
 62 Re   -0.00373   -0.00125    0.01093
 63 O     0.00776   -0.00989    0.01106
 64 O    -0.00601   -0.00943    0.01049
 65 O    -0.00126    0.07729   -0.15532
 66 O     0.00224    0.01835   -0.02400
 67 Re    0.00591   -0.00746   -0.03735
 68 Re    0.00542    0.22946    0.32116
 69 O    -0.04535   -0.01693    0.00575
 70 O     0.02951    0.00405   -0.00776
 71 O     0.00033    0.00677    0.06292
 72 N     0.01710    0.16021    0.32665
 73 N    -0.00445   -0.35204   -0.36210
 74 O     0.00296   -0.03874   -0.04846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476726    1.947439   26.346731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484016    2.494725   27.306772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.485394    4.253681   24.436526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:08:50  -4.09   +inf  -606.520846    3      1      
iter:   2  02:12:44  -2.62  -2.54  -610.415071    2      1      
iter:   3  02:16:35  -2.99  -1.74  -606.448803    3      1      
iter:   4  02:20:27  -3.66  -2.91  -606.433556    3      1      
iter:   5  02:24:07  -4.18  -3.37  -606.430920    3      1      
iter:   6  02:27:40  -4.52  -3.91  -606.430612    2      1      
iter:   7  02:31:14  -4.83  -4.01  -606.430402    2      1      
iter:   8  02:34:48  -5.19  -3.98  -606.430087    2      1      
iter:   9  02:38:22  -5.34  -4.23  -606.430225    2      1      
iter:  10  02:41:56  -5.70  -3.94  -606.430013    2      1      
iter:  11  02:45:30  -5.82  -4.03  -606.429890    2      1      
iter:  12  02:49:05  -6.02  -4.44  -606.429861    2      1      
iter:  13  02:52:39  -6.41  -4.57  -606.429853    2      1      
iter:  14  02:56:13  -6.66  -4.57  -606.429840    2      1      
iter:  15  02:59:48  -6.81  -4.56  -606.429867    2      1      
iter:  16  03:03:23  -7.11  -4.60  -606.429833    2      1      
iter:  17  03:07:13  -7.22  -4.67  -606.429842    2      1      
iter:  18  03:11:04  -7.07  -4.63  -606.429847    2      1      
iter:  19  03:14:51  -7.44  -4.83  -606.429842    2      1      

Converged after 19 iterations.

Dipole moment: (-56.484530, -36.843694, -0.220271) |e|*Ang

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

Kinetic:       +571.223434
Potential:     -663.056388
External:        +0.000000
XC:            -540.407886
Entropy (-ST):   -1.675460
Local:          +26.648728
--------------------------
Free energy:   -607.267572
Extrapolated:  -606.429842

Fermi level: -5.36795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41171    0.13505
  0   307     -5.40241    0.13007
  0   308     -5.39850    0.12796
  0   309     -5.36553    0.10977

  1   306     -5.58076    0.39716
  1   307     -5.53921    0.37653
  1   308     -5.48844    0.34195
  1   309     -5.46177    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01002    0.07494
  1 Re    0.00018    0.12436   -2.93020
  2 Re    0.00005   -0.02651    1.93884
  3 O     3.38231    0.00177   -0.49012
  4 O    -3.38236    0.00175   -0.49015
  5 O    -0.00024   -0.10426    3.49204
  6 O     0.00007    0.10554   -3.00587
  7 Re   -0.00052   -0.04425   -0.25908
  8 Re    0.00061    0.28190   -1.12159
  9 O     3.44322   -0.06585   -0.15968
 10 O    -3.44279   -0.06567   -0.15859
 11 O     0.00039    0.22303    2.73756
 12 O    -0.00112    0.02407    0.20566
 13 Re    0.00353   -0.43244    0.18161
 14 Re   -0.00497   -0.00163    0.01970
 15 O    -0.03482    0.00379    0.02773
 16 O     0.03828    0.00358    0.02647
 17 O    -0.00067   -0.13067    0.98995
 18 O     0.00285   -0.00108   -0.04953
 19 Re   -0.00163   -0.05284   -0.08234
 20 Re    0.00570   -0.18074   -2.58491
 21 O    -0.07478    0.27237    0.39120
 22 O     0.07667    0.27835    0.39161
 23 O    -0.00162   -0.01693    0.05546
 24 O     0.00001    0.01796    0.12266
 25 Re    0.00010   -0.07139   -2.98114
 26 Re   -0.00009   -0.00337    2.04503
 27 O     3.38696   -0.04304   -0.45105
 28 O    -3.38694   -0.04300   -0.45112
 29 O    -0.00012    0.07923    3.42385
 30 O     0.00014   -0.02823   -3.05013
 31 Re   -0.00040   -0.03669   -0.22305
 32 Re    0.00055   -0.23497   -1.09599
 33 O     3.57360   -0.03730   -0.26862
 34 O    -3.57328   -0.03748   -0.26783
 35 O     0.00056   -0.03409    2.89812
 36 O    -0.00040   -0.15401    0.21096
 37 Re    0.00302    0.52591   -0.46210
 38 Re   -0.00501   -0.03277    0.00640
 39 O    -0.02021   -0.00816    0.03012
 40 O     0.02285   -0.00810    0.02826
 41 O     0.00284   -0.05582    0.07891
 42 O     0.00267   -0.01191   -0.00629
 43 Re    0.00299   -0.01201   -0.10094
 44 Re    0.00190    0.14480    0.00607
 45 O    -0.26351   -0.29415    0.31717
 46 O     0.26530   -0.30469    0.31685
 47 O    -0.00186    0.03148    0.01298
 48 O    -0.00001   -0.03129    0.11615
 49 Re   -0.00001   -0.02307   -2.93229
 50 Re   -0.00000    0.02865    1.93881
 51 O     3.38136    0.04205   -0.45239
 52 O    -3.38133    0.04203   -0.45241
 53 O    -0.00022   -0.04290    3.49805
 54 O     0.00005   -0.06789   -3.00178
 55 Re   -0.00032    0.06251   -0.16812
 56 Re    0.00124    0.06786   -0.41925
 57 O     3.42587    0.09222   -0.14932
 58 O    -3.42566    0.09222   -0.14853
 59 O     0.00020   -0.08449    2.61026
 60 O    -0.00034    0.08880   -0.06817
 61 Re    0.00105    0.04319   -0.01482
 62 Re   -0.00374   -0.00071    0.01048
 63 O     0.00769   -0.01006    0.01092
 64 O    -0.00595   -0.00961    0.01036
 65 O    -0.00123    0.07595   -0.15881
 66 O     0.00221    0.01783   -0.02496
 67 Re    0.00603   -0.00771   -0.03756
 68 Re    0.00541    0.23099    0.32420
 69 O    -0.04542   -0.01665    0.00789
 70 O     0.02945    0.00437   -0.00554
 71 O     0.00040    0.00704    0.06338
 72 N     0.01503    0.00618    0.04332
 73 N    -0.00196   -0.18250   -0.07136
 74 O     0.00306   -0.03047   -0.02332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477356    1.948009   26.350101    ( 0.0000,  0.0000,  0.0000)
  73 N      3.483324    2.493820   27.308902    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486162    4.250988   24.436132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:38:13  -4.10   +inf  -606.444896    3      1      
iter:   2  03:42:05  -3.56  -3.00  -606.883470    3      1      
iter:   3  03:45:57  -3.82  -2.19  -606.441730    3      1      
iter:   4  03:49:33  -4.28  -2.96  -606.430756    3      1      
iter:   5  03:53:06  -4.97  -3.94  -606.430449    2      1      
iter:   6  03:56:39  -5.32  -4.14  -606.430135    2      1      
iter:   7  04:00:14  -5.60  -4.18  -606.430051    2      1      
iter:   8  04:03:48  -5.92  -4.22  -606.430031    2      1      
iter:   9  04:07:23  -5.82  -4.07  -606.430155    2      1      
iter:  10  04:10:57  -6.05  -3.75  -606.429925    2      1      
iter:  11  04:14:31  -6.69  -4.52  -606.429883    2      1      
iter:  12  04:18:05  -6.78  -4.40  -606.429886    2      1      
iter:  13  04:21:39  -6.98  -4.61  -606.429866    2      1      
iter:  14  04:25:14  -7.04  -4.79  -606.429877    2      1      
iter:  15  04:28:46  -7.25  -4.88  -606.429877    2      1      
iter:  16  04:32:29  -7.61  -4.77  -606.429889    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484518, -36.843336, -0.219882) |e|*Ang

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

Kinetic:       +571.616378
Potential:     -663.377627
External:        +0.000000
XC:            -540.480666
Entropy (-ST):   -1.675410
Local:          +26.649731
--------------------------
Free energy:   -607.267594
Extrapolated:  -606.429889

Fermi level: -5.36775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41156    0.13507
  0   307     -5.40226    0.13010
  0   308     -5.39839    0.12800
  0   309     -5.36529    0.10975

  1   306     -5.58042    0.39710
  1   307     -5.53909    0.37657
  1   308     -5.48823    0.34194
  1   309     -5.46157    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01004    0.07456
  1 Re    0.00018    0.12458   -2.93120
  2 Re    0.00005   -0.02652    1.93796
  3 O     3.38191    0.00177   -0.49074
  4 O    -3.38197    0.00175   -0.49077
  5 O    -0.00024   -0.10415    3.49138
  6 O     0.00007    0.10541   -3.00759
  7 Re   -0.00052   -0.04418   -0.25938
  8 Re    0.00061    0.28191   -1.12210
  9 O     3.44367   -0.06578   -0.16006
 10 O    -3.44325   -0.06559   -0.15897
 11 O     0.00039    0.22303    2.73807
 12 O    -0.00112    0.02370    0.20592
 13 Re    0.00349   -0.43230    0.18213
 14 Re   -0.00498   -0.00154    0.02042
 15 O    -0.03489    0.00380    0.02788
 16 O     0.03836    0.00359    0.02662
 17 O    -0.00069   -0.13085    0.99016
 18 O     0.00287   -0.00115   -0.04880
 19 Re   -0.00163   -0.05290   -0.08271
 20 Re    0.00625   -0.18277   -2.58700
 21 O    -0.07488    0.27264    0.39094
 22 O     0.07663    0.27856    0.39151
 23 O    -0.00146   -0.01653    0.05506
 24 O     0.00002    0.01803    0.12237
 25 Re    0.00010   -0.07154   -2.98212
 26 Re   -0.00009   -0.00337    2.04431
 27 O     3.38658   -0.04305   -0.45166
 28 O    -3.38656   -0.04301   -0.45172
 29 O    -0.00011    0.07926    3.42298
 30 O     0.00014   -0.02822   -3.05176
 31 Re   -0.00039   -0.03676   -0.22336
 32 Re    0.00053   -0.23511   -1.09640
 33 O     3.57395   -0.03730   -0.26898
 34 O    -3.57363   -0.03746   -0.26819
 35 O     0.00056   -0.03409    2.89859
 36 O    -0.00040   -0.15387    0.21135
 37 Re    0.00313    0.52692   -0.46081
 38 Re   -0.00502   -0.03275    0.00701
 39 O    -0.02009   -0.00820    0.03015
 40 O     0.02273   -0.00817    0.02826
 41 O     0.00261   -0.05681    0.07802
 42 O     0.00277   -0.01207   -0.00554
 43 Re    0.00242   -0.01260   -0.10009
 44 Re    0.00212    0.14367   -0.02169
 45 O    -0.26270   -0.29687    0.31368
 46 O     0.26497   -0.30608    0.31469
 47 O    -0.00157    0.03152    0.01302
 48 O    -0.00000   -0.03136    0.11594
 49 Re   -0.00002   -0.02312   -2.93330
 50 Re   -0.00000    0.02865    1.93800
 51 O     3.38098    0.04206   -0.45300
 52 O    -3.38095    0.04204   -0.45303
 53 O    -0.00022   -0.04302    3.49733
 54 O     0.00004   -0.06777   -3.00349
 55 Re   -0.00032    0.06253   -0.16846
 56 Re    0.00125    0.06793   -0.41950
 57 O     3.42628    0.09213   -0.14971
 58 O    -3.42607    0.09212   -0.14893
 59 O     0.00020   -0.08448    2.61059
 60 O    -0.00037    0.08882   -0.06778
 61 Re    0.00125    0.04319   -0.01540
 62 Re   -0.00375   -0.00087    0.01135
 63 O     0.00775   -0.01006    0.01104
 64 O    -0.00601   -0.00958    0.01044
 65 O    -0.00126    0.07571   -0.15745
 66 O     0.00224    0.01798   -0.02436
 67 Re    0.00555   -0.00706   -0.03767
 68 Re    0.00586    0.23302    0.32526
 69 O    -0.04665   -0.01767    0.00967
 70 O     0.03134    0.00190   -0.00211
 71 O     0.00051    0.00679    0.06340
 72 N     0.01358   -0.11440   -0.18065
 73 N    -0.00021   -0.06145    0.15005
 74 O    -0.00368   -0.00553    0.01077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478377    1.948354   26.354719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.482198    2.493030   27.313069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.487415    4.246885   24.436243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:52:35  -3.89   +inf  -606.431278    2      1      
iter:   2  04:56:26  -4.35  -3.39  -606.463323    3      1      
iter:   3  05:00:18  -4.55  -2.75  -606.437043    2      1      
iter:   4  05:04:09  -5.03  -3.09  -606.429918    3      1      
iter:   5  05:08:01  -5.62  -4.05  -606.429893    2      1      
iter:   6  05:11:53  -5.59  -4.18  -606.429691    2      1      
iter:   7  05:15:46  -5.97  -4.39  -606.429683    2      1      
iter:   8  05:19:37  -6.20  -4.41  -606.429708    2      1      
iter:   9  05:23:29  -6.09  -4.46  -606.429956    2      1      
iter:  10  05:27:22  -6.51  -3.77  -606.429670    2      1      
iter:  11  05:31:08  -6.99  -4.59  -606.429696    2      1      
iter:  12  05:34:46  -7.07  -4.62  -606.429639    2      1      
iter:  13  05:38:22  -7.15  -4.56  -606.429651    2      1      
iter:  14  05:41:56  -7.43  -4.85  -606.429652    2      1      

Converged after 14 iterations.

Dipole moment: (-56.484565, -36.843187, -0.219360) |e|*Ang

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

Kinetic:       +571.841046
Potential:     -663.564561
External:        +0.000000
XC:            -540.518688
Entropy (-ST):   -1.675468
Local:          +26.650285
--------------------------
Free energy:   -607.267386
Extrapolated:  -606.429652

Fermi level: -5.36704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41083    0.13506
  0   307     -5.40148    0.13006
  0   308     -5.39766    0.12799
  0   309     -5.36451    0.10970

  1   306     -5.57984    0.39715
  1   307     -5.53839    0.37657
  1   308     -5.48749    0.34193
  1   309     -5.46086    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01001    0.07452
  1 Re    0.00019    0.12475   -2.93039
  2 Re    0.00005   -0.02651    1.93988
  3 O     3.38224    0.00176   -0.49009
  4 O    -3.38230    0.00174   -0.49012
  5 O    -0.00024   -0.10406    3.49212
  6 O     0.00006    0.10542   -3.00581
  7 Re   -0.00051   -0.04417   -0.25920
  8 Re    0.00061    0.28178   -1.12164
  9 O     3.44358   -0.06581   -0.16005
 10 O    -3.44317   -0.06562   -0.15897
 11 O     0.00040    0.22302    2.73754
 12 O    -0.00111    0.02332    0.20510
 13 Re    0.00344   -0.43211    0.18223
 14 Re   -0.00501   -0.00154    0.01991
 15 O    -0.03496    0.00383    0.02794
 16 O     0.03845    0.00361    0.02669
 17 O    -0.00069   -0.13130    0.98996
 18 O     0.00291   -0.00108   -0.04845
 19 Re   -0.00159   -0.05266   -0.08340
 20 Re    0.00709   -0.18466   -2.59073
 21 O    -0.07477    0.27276    0.38993
 22 O     0.07627    0.27860    0.39084
 23 O    -0.00114   -0.01662    0.05447
 24 O     0.00002    0.01805    0.12242
 25 Re    0.00009   -0.07171   -2.98131
 26 Re   -0.00009   -0.00339    2.04619
 27 O     3.38690   -0.04303   -0.45103
 28 O    -3.38688   -0.04300   -0.45109
 29 O    -0.00010    0.07930    3.42346
 30 O     0.00015   -0.02821   -3.05012
 31 Re   -0.00038   -0.03678   -0.22313
 32 Re    0.00048   -0.23516   -1.09596
 33 O     3.57384   -0.03732   -0.26895
 34 O    -3.57353   -0.03747   -0.26817
 35 O     0.00055   -0.03412    2.89803
 36 O    -0.00040   -0.15386    0.21090
 37 Re    0.00332    0.52843   -0.46006
 38 Re   -0.00505   -0.03277    0.00644
 39 O    -0.02004   -0.00823    0.03014
 40 O     0.02270   -0.00825    0.02821
 41 O     0.00211   -0.05873    0.07650
 42 O     0.00295   -0.01230   -0.00547
 43 Re    0.00155   -0.01237   -0.10027
 44 Re    0.00266    0.14506   -0.03472
 45 O    -0.26126   -0.30078    0.30821
 46 O     0.26435   -0.30762    0.31150
 47 O    -0.00095    0.03172    0.01272
 48 O    -0.00000   -0.03133    0.11596
 49 Re   -0.00003   -0.02310   -2.93249
 50 Re   -0.00000    0.02868    1.93995
 51 O     3.38132    0.04205   -0.45237
 52 O    -3.38128    0.04204   -0.45239
 53 O    -0.00022   -0.04320    3.49807
 54 O     0.00004   -0.06784   -3.00179
 55 Re   -0.00031    0.06255   -0.16832
 56 Re    0.00126    0.06812   -0.41914
 57 O     3.42613    0.09218   -0.14968
 58 O    -3.42592    0.09215   -0.14890
 59 O     0.00020   -0.08442    2.61008
 60 O    -0.00041    0.08882   -0.06824
 61 Re    0.00160    0.04325   -0.01724
 62 Re   -0.00378   -0.00089    0.01099
 63 O     0.00776   -0.01009    0.01124
 64 O    -0.00604   -0.00955    0.01058
 65 O    -0.00130    0.07513   -0.15711
 66 O     0.00227    0.01795   -0.02438
 67 Re    0.00484   -0.00724   -0.03861
 68 Re    0.00662    0.23572    0.32677
 69 O    -0.04870   -0.01946    0.01227
 70 O     0.03449   -0.00245    0.00326
 71 O     0.00074    0.00671    0.06354
 72 N     0.00923   -0.16903   -0.28307
 73 N     0.00255    0.03155    0.26509
 74 O    -0.01426    0.04503    0.02250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479140    1.948337   26.357482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.481379    2.492909   27.317139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488094    4.244707   24.436687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:14:03  -4.09   +inf  -606.452124    3      1      
iter:   2  06:17:55  -3.25  -2.85  -607.530061    3      1      
iter:   3  06:21:48  -3.55  -2.00  -606.436586    3      1      
iter:   4  06:25:39  -4.12  -3.12  -606.430180    3      1      
iter:   5  06:29:32  -4.75  -4.04  -606.430010    2      1      
iter:   6  06:33:23  -5.06  -4.23  -606.429874    2      1      
iter:   7  06:37:15  -5.43  -4.47  -606.429915    2      1      
iter:   8  06:41:08  -5.60  -4.36  -606.429970    2      1      
iter:   9  06:45:00  -6.19  -4.12  -606.429914    2      1      
iter:  10  06:48:43  -6.34  -4.27  -606.429857    2      1      
iter:  11  06:52:18  -6.60  -4.43  -606.429918    2      1      
iter:  12  06:55:53  -6.75  -4.43  -606.429876    2      1      
iter:  13  06:59:27  -6.74  -4.81  -606.429872    2      1      
iter:  14  07:03:04  -6.95  -4.80  -606.429892    2      1      
iter:  15  07:06:51  -7.38  -4.49  -606.429875    2      1      
iter:  16  07:10:38  -7.37  -4.71  -606.429872    2      1      
iter:  17  07:14:27  -7.61  -4.84  -606.429894    2      1      

Converged after 17 iterations.

Dipole moment: (-56.484717, -36.843472, -0.219059) |e|*Ang

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

Kinetic:       +571.583811
Potential:     -663.354050
External:        +0.000000
XC:            -540.471497
Entropy (-ST):   -1.675496
Local:          +26.649591
--------------------------
Free energy:   -607.267642
Extrapolated:  -606.429894

Fermi level: -5.36728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41110    0.13507
  0   307     -5.40175    0.13008
  0   308     -5.39794    0.12801
  0   309     -5.36478    0.10972

  1   306     -5.58003    0.39713
  1   307     -5.53860    0.37656
  1   308     -5.48777    0.34195
  1   309     -5.46112    0.31946



Forces in eV/Ang:
  0 O    -0.00010    0.01005    0.07433
  1 Re    0.00019    0.12482   -2.93124
  2 Re    0.00005   -0.02651    1.93873
  3 O     3.38221    0.00176   -0.49009
  4 O    -3.38227    0.00174   -0.49012
  5 O    -0.00024   -0.10407    3.49138
  6 O     0.00005    0.10547   -3.00661
  7 Re   -0.00051   -0.04416   -0.25885
  8 Re    0.00061    0.28171   -1.12202
  9 O     3.44368   -0.06578   -0.15983
 10 O    -3.44327   -0.06559   -0.15875
 11 O     0.00040    0.22305    2.73802
 12 O    -0.00111    0.02287    0.20506
 13 Re    0.00341   -0.43195    0.18283
 14 Re   -0.00501   -0.00171    0.02011
 15 O    -0.03501    0.00379    0.02848
 16 O     0.03850    0.00357    0.02724
 17 O    -0.00076   -0.13121    0.99077
 18 O     0.00294   -0.00116   -0.04826
 19 Re   -0.00161   -0.05260   -0.08146
 20 Re    0.00770   -0.18304   -2.58120
 21 O    -0.07449    0.27289    0.38974
 22 O     0.07587    0.27869    0.39072
 23 O    -0.00107   -0.01630    0.05857
 24 O     0.00002    0.01806    0.12228
 25 Re    0.00009   -0.07180   -2.98217
 26 Re   -0.00009   -0.00340    2.04503
 27 O     3.38687   -0.04304   -0.45102
 28 O    -3.38685   -0.04300   -0.45108
 29 O    -0.00010    0.07933    3.42266
 30 O     0.00015   -0.02821   -3.05092
 31 Re   -0.00037   -0.03678   -0.22282
 32 Re    0.00046   -0.23517   -1.09623
 33 O     3.57387   -0.03732   -0.26872
 34 O    -3.57356   -0.03746   -0.26794
 35 O     0.00054   -0.03415    2.89847
 36 O    -0.00042   -0.15368    0.21090
 37 Re    0.00340    0.52914   -0.45923
 38 Re   -0.00506   -0.03277    0.00643
 39 O    -0.02005   -0.00820    0.03074
 40 O     0.02272   -0.00824    0.02880
 41 O     0.00193   -0.05972    0.07602
 42 O     0.00305   -0.01247   -0.00582
 43 Re    0.00090   -0.01201   -0.09716
 44 Re    0.00463    0.14034   -0.02022
 45 O    -0.26108   -0.30217    0.30819
 46 O     0.26452   -0.30813    0.31211
 47 O    -0.00113    0.03117    0.01538
 48 O    -0.00000   -0.03137    0.11580
 49 Re   -0.00003   -0.02308   -2.93335
 50 Re   -0.00000    0.02868    1.93880
 51 O     3.38130    0.04206   -0.45236
 52 O    -3.38126    0.04205   -0.45239
 53 O    -0.00021   -0.04323    3.49728
 54 O     0.00004   -0.06791   -3.00262
 55 Re   -0.00030    0.06254   -0.16802
 56 Re    0.00126    0.06817   -0.41948
 57 O     3.42619    0.09215   -0.14944
 58 O    -3.42598    0.09211   -0.14865
 59 O     0.00020   -0.08439    2.61055
 60 O    -0.00044    0.08888   -0.06820
 61 Re    0.00176    0.04343   -0.01763
 62 Re   -0.00378   -0.00075    0.01117
 63 O     0.00775   -0.01014    0.01180
 64 O    -0.00604   -0.00957    0.01112
 65 O    -0.00135    0.07508   -0.15610
 66 O     0.00231    0.01815   -0.02430
 67 Re    0.00426   -0.00733   -0.03761
 68 Re    0.00702    0.23701    0.33059
 69 O    -0.04932   -0.02053    0.01350
 70 O     0.03555   -0.00446    0.00536
 71 O     0.00075    0.00723    0.06705
 72 N     0.01008   -0.11078   -0.10760
 73 N     0.00047   -0.02982    0.13285
 74 O    -0.01352    0.05214    0.01143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484279    1.948172   26.378678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.475930    2.490789   27.342519    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492577    4.230701   24.439133    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:29:59  -2.54   +inf  -606.468676    3      1      
iter:   2  07:33:52  -2.95  -2.73  -607.882187    4      1      
iter:   3  07:37:45  -3.29  -1.94  -606.462707    3      1      
iter:   4  07:41:37  -3.73  -2.74  -606.431964    3      1      
iter:   5  07:45:29  -4.19  -3.54  -606.430454    2      1      
iter:   6  07:49:23  -4.28  -3.72  -606.429889    3      1      
iter:   7  07:53:14  -4.80  -3.83  -606.430018    2      1      
iter:   8  07:57:05  -4.92  -3.81  -606.430986    2      1      
iter:   9  08:00:44  -5.40  -3.45  -606.430120    2      1      
iter:  10  08:04:19  -5.44  -3.73  -606.429755    2      1      
iter:  11  08:07:54  -5.57  -3.74  -606.429779    2      1      
iter:  12  08:11:30  -5.84  -4.05  -606.429662    2      1      
iter:  13  08:15:21  -5.91  -4.29  -606.429675    2      1      
iter:  14  08:19:12  -6.09  -4.26  -606.429884    2      1      
iter:  15  08:23:05  -6.50  -3.88  -606.429752    2      1      
iter:  16  08:26:57  -6.64  -4.18  -606.429697    2      1      
iter:  17  08:30:48  -6.94  -4.38  -606.429744    2      1      
iter:  18  08:34:40  -6.95  -4.52  -606.429718    2      1      
iter:  19  08:38:32  -7.02  -4.42  -606.429697    2      1      
iter:  20  08:42:24  -7.21  -4.63  -606.429713    2      1      
iter:  21  08:46:15  -7.25  -4.42  -606.429712    2      1      
iter:  22  08:49:57  -7.37  -4.37  -606.429678    2      1      
iter:  23  08:53:40  -7.40  -4.73  -606.429700    2      1      

Converged after 23 iterations.

Dipole moment: (-56.485026, -36.840098, -0.224680) |e|*Ang

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

Kinetic:       +571.045373
Potential:     -662.930073
External:        +0.000000
XC:            -540.360237
Entropy (-ST):   -1.675906
Local:          +26.653191
--------------------------
Free energy:   -607.267653
Extrapolated:  -606.429700

Fermi level: -5.37236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41607    0.13502
  0   307     -5.40678    0.13005
  0   308     -5.40296    0.12798
  0   309     -5.36976    0.10967

  1   306     -5.58513    0.39714
  1   307     -5.54363    0.37653
  1   308     -5.49288    0.34198
  1   309     -5.46620    0.31945



Forces in eV/Ang:
  0 O    -0.00011    0.01007    0.07456
  1 Re    0.00022    0.12528   -2.93098
  2 Re    0.00006   -0.02647    1.93969
  3 O     3.38244    0.00173   -0.49008
  4 O    -3.38250    0.00172   -0.49011
  5 O    -0.00023   -0.10402    3.49163
  6 O     0.00003    0.10533   -3.00623
  7 Re   -0.00049   -0.04411   -0.25868
  8 Re    0.00063    0.28137   -1.12120
  9 O     3.44372   -0.06581   -0.16000
 10 O    -3.44334   -0.06561   -0.15893
 11 O     0.00040    0.22315    2.73822
 12 O    -0.00110    0.02190    0.20430
 13 Re    0.00319   -0.43113    0.18367
 14 Re   -0.00505   -0.00174    0.01943
 15 O    -0.03511    0.00391    0.02842
 16 O     0.03863    0.00365    0.02720
 17 O    -0.00113   -0.13394    0.98764
 18 O     0.00312   -0.00077   -0.04716
 19 Re   -0.00179   -0.05253   -0.08232
 20 Re    0.01148   -0.18129   -2.59370
 21 O    -0.07377    0.27328    0.38709
 22 O     0.07436    0.27870    0.38850
 23 O    -0.00062   -0.01746    0.05271
 24 O     0.00003    0.01816    0.12285
 25 Re    0.00006   -0.07238   -2.98192
 26 Re   -0.00008   -0.00347    2.04603
 27 O     3.38709   -0.04300   -0.45103
 28 O    -3.38705   -0.04297   -0.45108
 29 O    -0.00006    0.07954    3.42217
 30 O     0.00016   -0.02816   -3.05070
 31 Re   -0.00033   -0.03676   -0.22262
 32 Re    0.00030   -0.23527   -1.09541
 33 O     3.57363   -0.03733   -0.26886
 34 O    -3.57332   -0.03741   -0.26809
 35 O     0.00051   -0.03422    2.89860
 36 O    -0.00046   -0.15405    0.21129
 37 Re    0.00396    0.53382   -0.45610
 38 Re   -0.00513   -0.03263    0.00701
 39 O    -0.01972   -0.00825    0.03030
 40 O     0.02247   -0.00845    0.02819
 41 O    -0.00019   -0.06472    0.07629
 42 O     0.00359   -0.01301   -0.00523
 43 Re   -0.00328   -0.01012   -0.09679
 44 Re    0.01199    0.13886    0.03663
 45 O    -0.25780   -0.31326    0.29589
 46 O     0.26418   -0.31222    0.30495
 47 O    -0.00118    0.03076    0.00993
 48 O     0.00001   -0.03143    0.11633
 49 Re   -0.00006   -0.02290   -2.93308
 50 Re   -0.00000    0.02872    1.93981
 51 O     3.38155    0.04206   -0.45237
 52 O    -3.38151    0.04206   -0.45239
 53 O    -0.00021   -0.04362    3.49719
 54 O     0.00003   -0.06794   -3.00244
 55 Re   -0.00027    0.06257   -0.16800
 56 Re    0.00129    0.06867   -0.41876
 57 O     3.42595    0.09217   -0.14956
 58 O    -3.42574    0.09206   -0.14876
 59 O     0.00020   -0.08438    2.61063
 60 O    -0.00059    0.08863   -0.06818
 61 Re    0.00290    0.04390   -0.02224
 62 Re   -0.00383   -0.00088    0.01151
 63 O     0.00785   -0.01030    0.01217
 64 O    -0.00618   -0.00954    0.01126
 65 O    -0.00163    0.07238   -0.15453
 66 O     0.00252    0.01765   -0.02428
 67 Re    0.00075   -0.00749   -0.04207
 68 Re    0.00971    0.24566    0.32985
 69 O    -0.05364   -0.02761    0.01868
 70 O     0.04337   -0.01884    0.01711
 71 O     0.00091    0.00857    0.06396
 72 N    -0.01109    0.01972    0.15900
 73 N     0.02387   -0.18661   -0.16544
 74 O    -0.00568    0.04037   -0.06304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.481581    1.947822   26.367903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.478858    2.492034   27.330563    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489981    4.238886   24.437528    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:05:43  -3.14   +inf  -606.431857    3      1      
iter:   2  09:09:17  -3.99  -3.52  -606.454617    3      1      
iter:   3  09:12:51  -4.40  -2.83  -606.431831    2      1      
iter:   4  09:16:26  -4.88  -3.45  -606.430887    2      1      
iter:   5  09:20:02  -4.84  -3.81  -606.430809    3      1      
iter:   6  09:23:50  -4.95  -3.56  -606.430162    2      1      
iter:   7  09:27:43  -5.75  -4.22  -606.430146    2      1      
iter:   8  09:31:36  -5.87  -4.37  -606.430271    2      1      
iter:   9  09:35:27  -5.84  -4.13  -606.430984    2      1      
iter:  10  09:39:19  -5.97  -3.52  -606.430215    2      1      
iter:  11  09:43:11  -6.28  -4.33  -606.430157    2      1      
iter:  12  09:47:02  -6.26  -4.36  -606.430270    2      1      
iter:  13  09:50:55  -6.70  -4.19  -606.430131    2      1      
iter:  14  09:54:47  -7.32  -4.67  -606.430147    2      1      
iter:  15  09:58:39  -7.59  -4.88  -606.430145    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484971, -36.841120, -0.221872) |e|*Ang

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

Kinetic:       +571.178263
Potential:     -663.033461
External:        +0.000000
XC:            -540.387541
Entropy (-ST):   -1.675700
Local:          +26.650444
--------------------------
Free energy:   -607.267995
Extrapolated:  -606.430145

Fermi level: -5.36892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41279    0.13510
  0   307     -5.40298    0.12985
  0   308     -5.39967    0.12806
  0   309     -5.36594    0.10946

  1   306     -5.58219    0.39735
  1   307     -5.54052    0.37672
  1   308     -5.48913    0.34174
  1   309     -5.46271    0.31941



Forces in eV/Ang:
  0 O    -0.00010    0.01001    0.07349
  1 Re    0.00020    0.12519   -2.92874
  2 Re    0.00005   -0.02651    1.94219
  3 O     3.38300    0.00175   -0.48919
  4 O    -3.38306    0.00173   -0.48921
  5 O    -0.00023   -0.10411    3.49424
  6 O     0.00005    0.10558   -3.00208
  7 Re   -0.00050   -0.04417   -0.25773
  8 Re    0.00062    0.28188   -1.12001
  9 O     3.44350   -0.06583   -0.15959
 10 O    -3.44309   -0.06564   -0.15851
 11 O     0.00039    0.22300    2.73788
 12 O    -0.00111    0.02244    0.20499
 13 Re    0.00334   -0.43113    0.18320
 14 Re   -0.00503   -0.00123    0.02036
 15 O    -0.03513    0.00387    0.02785
 16 O     0.03862    0.00363    0.02663
 17 O    -0.00106   -0.13195    0.98910
 18 O     0.00300   -0.00137   -0.04784
 19 Re   -0.00185   -0.05316   -0.08265
 20 Re    0.00980   -0.18073   -2.58751
 21 O    -0.07463    0.27332    0.38937
 22 O     0.07569    0.27896    0.39038
 23 O    -0.00117   -0.01621    0.05486
 24 O     0.00003    0.01810    0.12159
 25 Re    0.00008   -0.07206   -2.97957
 26 Re   -0.00009   -0.00344    2.04849
 27 O     3.38765   -0.04303   -0.45014
 28 O    -3.38762   -0.04299   -0.45020
 29 O    -0.00008    0.07950    3.42528
 30 O     0.00016   -0.02821   -3.04653
 31 Re   -0.00036   -0.03668   -0.22167
 32 Re    0.00040   -0.23552   -1.09439
 33 O     3.57360   -0.03733   -0.26847
 34 O    -3.57329   -0.03744   -0.26769
 35 O     0.00053   -0.03417    2.89861
 36 O    -0.00046   -0.15371    0.21123
 37 Re    0.00362    0.53098   -0.45692
 38 Re   -0.00511   -0.03281    0.00684
 39 O    -0.02002   -0.00828    0.02973
 40 O     0.02273   -0.00838    0.02774
 41 O     0.00181   -0.06238    0.07504
 42 O     0.00328   -0.01283   -0.00608
 43 Re   -0.00128   -0.01126   -0.09510
 44 Re    0.01190    0.12619   -0.00723
 45 O    -0.26120   -0.30526    0.30431
 46 O     0.26539   -0.30907    0.30975
 47 O    -0.00207    0.03076    0.01298
 48 O    -0.00000   -0.03135    0.11512
 49 Re   -0.00004   -0.02317   -2.93083
 50 Re   -0.00000    0.02872    1.94229
 51 O     3.38208    0.04206   -0.45148
 52 O    -3.38205    0.04205   -0.45150
 53 O    -0.00021   -0.04340    3.49970
 54 O     0.00003   -0.06803   -2.99821
 55 Re   -0.00029    0.06247   -0.16703
 56 Re    0.00128    0.06849   -0.41791
 57 O     3.42584    0.09221   -0.14916
 58 O    -3.42564    0.09214   -0.14837
 59 O     0.00019   -0.08427    2.61051
 60 O    -0.00052    0.08873   -0.06822
 61 Re    0.00223    0.04296   -0.01933
 62 Re   -0.00381   -0.00128    0.01138
 63 O     0.00781   -0.01017    0.01118
 64 O    -0.00612   -0.00953    0.01041
 65 O    -0.00150    0.07497   -0.15482
 66 O     0.00241    0.01851   -0.02425
 67 Re    0.00235   -0.00724   -0.03898
 68 Re    0.00822    0.24114    0.32412
 69 O    -0.05115   -0.02289    0.01605
 70 O     0.03844   -0.00908    0.01022
 71 O     0.00067    0.00733    0.06472
 72 N     0.01500   -0.03542    0.20249
 73 N    -0.01525   -0.20666   -0.11903
 74 O     0.00119    0.03042   -0.01242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.482532    1.947657   26.373874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.477779    2.490550   27.334641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.490699    4.236916   24.437493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:45:43  -3.60   +inf  -606.648088    3      1      
iter:   2  10:49:36  -2.21  -2.36  -616.404025    3      1      
iter:   3  10:53:28  -2.66  -1.55  -606.452976    3      1      
iter:   4  10:57:21  -3.34  -2.82  -606.438343    3      1      
iter:   5  11:01:14  -3.72  -3.13  -606.431465    3      1      
iter:   6  11:05:07  -4.16  -3.66  -606.431231    2      1      
iter:   7  11:09:00  -4.42  -3.87  -606.430938    2      1      
iter:   8  11:12:35  -4.74  -3.94  -606.430492    2      1      
iter:   9  11:16:11  -4.97  -4.17  -606.430567    2      1      
iter:  10  11:19:45  -5.34  -3.91  -606.430301    2      1      
iter:  11  11:23:21  -5.51  -4.30  -606.430302    2      1      
iter:  12  11:26:56  -5.88  -4.33  -606.430281    2      1      
iter:  13  11:30:31  -6.12  -4.46  -606.430309    2      1      
iter:  14  11:34:06  -6.30  -4.51  -606.430308    2      1      
iter:  15  11:37:42  -6.54  -4.65  -606.430302    2      1      
iter:  16  11:41:10  -6.57  -4.63  -606.430338    2      1      
iter:  17  11:44:52  -6.88  -4.39  -606.430276    2      1      
iter:  18  11:48:32  -7.05  -4.72  -606.430259    2      1      
iter:  19  11:52:11  -7.24  -4.91  -606.430270    2      1      
iter:  20  11:55:50  -7.43  -4.87  -606.430252    2      1      

Converged after 20 iterations.

Dipole moment: (-56.484826, -36.841280, -0.221737) |e|*Ang

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

Kinetic:       +571.513611
Potential:     -663.296787
External:        +0.000000
XC:            -540.461054
Entropy (-ST):   -1.675691
Local:          +26.651824
--------------------------
Free energy:   -607.268098
Extrapolated:  -606.430252

Fermi level: -5.36968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41330    0.13497
  0   307     -5.40422    0.13011
  0   308     -5.40015    0.12791
  0   309     -5.36727    0.10977

  1   306     -5.58237    0.39710
  1   307     -5.54091    0.37650
  1   308     -5.49027    0.34203
  1   309     -5.46351    0.31945



Forces in eV/Ang:
  0 O    -0.00010    0.01004    0.07370
  1 Re    0.00021    0.12500   -2.93093
  2 Re    0.00005   -0.02644    1.93699
  3 O     3.38215    0.00173   -0.49088
  4 O    -3.38221    0.00172   -0.49091
  5 O    -0.00023   -0.10404    3.49258
  6 O     0.00004    0.10530   -3.00582
  7 Re   -0.00050   -0.04415   -0.25867
  8 Re    0.00062    0.28138   -1.12118
  9 O     3.44349   -0.06585   -0.15965
 10 O    -3.44310   -0.06565   -0.15858
 11 O     0.00040    0.22326    2.73714
 12 O    -0.00111    0.02263    0.20426
 13 Re    0.00329   -0.43145    0.18278
 14 Re   -0.00504   -0.00168    0.01931
 15 O    -0.03485    0.00388    0.02771
 16 O     0.03836    0.00364    0.02648
 17 O    -0.00097   -0.13269    0.98602
 18 O     0.00304   -0.00058   -0.04851
 19 Re   -0.00171   -0.05288   -0.08023
 20 Re    0.01002   -0.18379   -2.59012
 21 O    -0.07463    0.27256    0.39092
 22 O     0.07550    0.27815    0.39226
 23 O    -0.00070   -0.01696    0.05591
 24 O     0.00003    0.01812    0.12188
 25 Re    0.00007   -0.07219   -2.98187
 26 Re   -0.00008   -0.00346    2.04343
 27 O     3.38678   -0.04300   -0.45183
 28 O    -3.38675   -0.04297   -0.45188
 29 O    -0.00008    0.07947    3.42340
 30 O     0.00016   -0.02816   -3.05007
 31 Re   -0.00035   -0.03670   -0.22256
 32 Re    0.00037   -0.23511   -1.09531
 33 O     3.57352   -0.03735   -0.26856
 34 O    -3.57322   -0.03745   -0.26779
 35 O     0.00053   -0.03423    2.89754
 36 O    -0.00044   -0.15444    0.21066
 37 Re    0.00373    0.53212   -0.45858
 38 Re   -0.00510   -0.03269    0.00620
 39 O    -0.01978   -0.00808    0.02989
 40 O     0.02249   -0.00821    0.02786
 41 O     0.00103   -0.06294    0.07454
 42 O     0.00340   -0.01290   -0.00575
 43 Re   -0.00146   -0.01076   -0.09740
 44 Re    0.00907    0.13649   -0.01368
 45 O    -0.25922   -0.30849    0.30298
 46 O     0.26421   -0.31034    0.31031
 47 O    -0.00100    0.03101    0.01414
 48 O     0.00000   -0.03139    0.11532
 49 Re   -0.00004   -0.02284   -2.93299
 50 Re   -0.00000    0.02869    1.93710
 51 O     3.38124    0.04205   -0.45316
 52 O    -3.38120    0.04205   -0.45318
 53 O    -0.00021   -0.04348    3.49827
 54 O     0.00003   -0.06785   -3.00195
 55 Re   -0.00028    0.06248   -0.16786
 56 Re    0.00128    0.06851   -0.41869
 57 O     3.42583    0.09222   -0.14929
 58 O    -3.42562    0.09214   -0.14849
 59 O     0.00020   -0.08448    2.60983
 60 O    -0.00053    0.08868   -0.06846
 61 Re    0.00244    0.04316   -0.02083
 62 Re   -0.00382   -0.00089    0.01083
 63 O     0.00784   -0.01034    0.01145
 64 O    -0.00615   -0.00966    0.01064
 65 O    -0.00150    0.07286   -0.15792
 66 O     0.00243    0.01751   -0.02534
 67 Re    0.00228   -0.00695   -0.03926
 68 Re    0.00859    0.24387    0.33289
 69 O    -0.05199   -0.02371    0.01836
 70 O     0.04016   -0.01194    0.01451
 71 O     0.00094    0.00799    0.06662
 72 N     0.00292   -0.17375   -0.16981
 73 N    -0.00816   -0.00423    0.15782
 74 O    -0.00473    0.04848   -0.00795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483641    1.946029   26.380346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.476325    2.489691   27.342566    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491059    4.236438   24.437256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:49  -3.63   +inf  -606.431500    3      1      
iter:   2  12:08:40  -4.26  -3.47  -606.464532    3      1      
iter:   3  12:12:32  -4.63  -2.76  -606.432053    2      1      
iter:   4  12:16:29  -5.16  -3.50  -606.430690    2      1      
iter:   5  12:20:21  -5.40  -4.03  -606.430686    2      1      
iter:   6  12:24:01  -5.38  -3.92  -606.430587    2      1      
iter:   7  12:27:36  -5.91  -4.27  -606.430566    2      1      
iter:   8  12:31:10  -6.00  -4.22  -606.430539    2      1      
iter:   9  12:34:45  -6.19  -4.25  -606.430506    2      1      
iter:  10  12:38:19  -6.30  -4.12  -606.430488    2      1      
iter:  11  12:41:53  -6.86  -4.18  -606.430494    2      1      
iter:  12  12:45:28  -6.88  -4.49  -606.430473    2      1      
iter:  13  12:49:03  -6.64  -4.72  -606.430487    2      1      
iter:  14  12:52:53  -7.02  -4.77  -606.430499    2      1      
iter:  15  12:56:43  -7.59  -4.66  -606.430475    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484884, -36.841989, -0.221158) |e|*Ang

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

Kinetic:       +571.292194
Potential:     -663.129434
External:        +0.000000
XC:            -540.407222
Entropy (-ST):   -1.675694
Local:          +26.651835
--------------------------
Free energy:   -607.268322
Extrapolated:  -606.430475

Fermi level: -5.36910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41274    0.13498
  0   307     -5.40350    0.13003
  0   308     -5.39959    0.12792
  0   309     -5.36656    0.10970

  1   306     -5.58200    0.39720
  1   307     -5.54045    0.37657
  1   308     -5.48960    0.34196
  1   309     -5.46291    0.31943



Forces in eV/Ang:
  0 O    -0.00010    0.01007    0.07343
  1 Re    0.00021    0.12507   -2.92982
  2 Re    0.00005   -0.02646    1.94006
  3 O     3.38230    0.00175   -0.48935
  4 O    -3.38236    0.00173   -0.48937
  5 O    -0.00023   -0.10390    3.49346
  6 O     0.00004    0.10534   -3.00467
  7 Re   -0.00049   -0.04412   -0.25873
  8 Re    0.00063    0.28144   -1.12067
  9 O     3.44350   -0.06585   -0.15975
 10 O    -3.44312   -0.06566   -0.15867
 11 O     0.00040    0.22312    2.73738
 12 O    -0.00110    0.02214    0.20426
 13 Re    0.00327   -0.43132    0.18296
 14 Re   -0.00505   -0.00169    0.01899
 15 O    -0.03514    0.00387    0.02775
 16 O     0.03864    0.00363    0.02654
 17 O    -0.00099   -0.13213    0.98691
 18 O     0.00304   -0.00077   -0.04838
 19 Re   -0.00169   -0.05261   -0.08000
 20 Re    0.01041   -0.18398   -2.58249
 21 O    -0.07413    0.27302    0.38943
 22 O     0.07490    0.27858    0.39092
 23 O    -0.00046   -0.01629    0.05890
 24 O     0.00003    0.01811    0.12164
 25 Re    0.00007   -0.07229   -2.98074
 26 Re   -0.00008   -0.00346    2.04640
 27 O     3.38696   -0.04302   -0.45031
 28 O    -3.38693   -0.04298   -0.45036
 29 O    -0.00008    0.07945    3.42418
 30 O     0.00016   -0.02817   -3.04913
 31 Re   -0.00034   -0.03672   -0.22258
 32 Re    0.00036   -0.23523   -1.09468
 33 O     3.57352   -0.03735   -0.26860
 34 O    -3.57321   -0.03744   -0.26783
 35 O     0.00052   -0.03417    2.89785
 36 O    -0.00044   -0.15401    0.21064
 37 Re    0.00378    0.53240   -0.45866
 38 Re   -0.00512   -0.03269    0.00572
 39 O    -0.01989   -0.00825    0.02969
 40 O     0.02261   -0.00840    0.02765
 41 O     0.00092   -0.06314    0.07387
 42 O     0.00344   -0.01280   -0.00598
 43 Re   -0.00171   -0.01005   -0.09511
 44 Re    0.00923    0.13367   -0.02486
 45 O    -0.25910   -0.30950    0.30115
 46 O     0.26430   -0.31064    0.30932
 47 O    -0.00077    0.03088    0.01592
 48 O     0.00000   -0.03140    0.11503
 49 Re   -0.00005   -0.02281   -2.93192
 50 Re   -0.00000    0.02871    1.94016
 51 O     3.38140    0.04205   -0.45164
 52 O    -3.38137    0.04205   -0.45166
 53 O    -0.00021   -0.04360    3.49921
 54 O     0.00003   -0.06789   -3.00080
 55 Re   -0.00028    0.06250   -0.16793
 56 Re    0.00128    0.06858   -0.41815
 57 O     3.42581    0.09223   -0.14932
 58 O    -3.42560    0.09215   -0.14853
 59 O     0.00020   -0.08441    2.60991
 60 O    -0.00054    0.08884   -0.06877
 61 Re    0.00254    0.04334   -0.02137
 62 Re   -0.00383   -0.00084    0.01053
 63 O     0.00782   -0.01023    0.01126
 64 O    -0.00614   -0.00954    0.01044
 65 O    -0.00150    0.07331   -0.15662
 66 O     0.00243    0.01764   -0.02500
 67 Re    0.00209   -0.00774   -0.03886
 68 Re    0.00881    0.24382    0.33474
 69 O    -0.05203   -0.02380    0.01737
 70 O     0.04051   -0.01275    0.01437
 71 O     0.00104    0.00774    0.06841
 72 N    -0.00062   -0.05594    0.01173
 73 N     0.01942   -0.13879   -0.07867
 74 O    -0.00492    0.04019    0.01499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483468    1.944108   26.385094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.476352    2.488064   27.344724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489537    4.242448   24.436624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:16:08  -3.76   +inf  -606.445849    3      1      
iter:   2  13:20:00  -3.72  -2.94  -606.516958    3      1      
iter:   3  13:23:52  -3.98  -2.55  -606.477335    3      1      
iter:   4  13:27:44  -4.51  -2.68  -606.431654    3      1      
iter:   5  13:31:36  -5.19  -3.98  -606.431524    2      1      
iter:   6  13:35:14  -5.44  -4.11  -606.431266    2      1      
iter:   7  13:38:47  -5.55  -4.18  -606.431145    2      1      
iter:   8  13:42:21  -5.77  -4.14  -606.431135    2      1      
iter:   9  13:45:56  -5.80  -4.14  -606.431020    2      1      
iter:  10  13:49:31  -6.31  -4.33  -606.431010    2      1      
iter:  11  13:53:05  -6.78  -4.53  -606.431023    2      1      
iter:  12  13:56:41  -7.16  -4.62  -606.431005    2      1      
iter:  13  14:00:27  -6.90  -4.43  -606.431018    2      1      
iter:  14  14:04:20  -7.09  -4.47  -606.431022    2      1      
iter:  15  14:08:11  -7.40  -4.89  -606.431014    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484612, -36.841506, -0.223187) |e|*Ang

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

Kinetic:       +571.678161
Potential:     -663.444885
External:        +0.000000
XC:            -540.479573
Entropy (-ST):   -1.675604
Local:          +26.653085
--------------------------
Free energy:   -607.268816
Extrapolated:  -606.431014

Fermi level: -5.37069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41445    0.13504
  0   307     -5.40501    0.12999
  0   308     -5.40131    0.12799
  0   309     -5.36803    0.10964

  1   306     -5.58366    0.39723
  1   307     -5.54208    0.37660
  1   308     -5.49109    0.34188
  1   309     -5.46451    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01008    0.07385
  1 Re    0.00020    0.12485   -2.92992
  2 Re    0.00005   -0.02649    1.93791
  3 O     3.38252    0.00176   -0.49038
  4 O    -3.38258    0.00174   -0.49041
  5 O    -0.00023   -0.10397    3.49311
  6 O     0.00005    0.10546   -3.00437
  7 Re   -0.00050   -0.04419   -0.25821
  8 Re    0.00063    0.28160   -1.12135
  9 O     3.44335   -0.06583   -0.15985
 10 O    -3.44296   -0.06564   -0.15877
 11 O     0.00039    0.22302    2.73765
 12 O    -0.00110    0.02249    0.20555
 13 Re    0.00334   -0.43166    0.18282
 14 Re   -0.00502   -0.00144    0.01993
 15 O    -0.03509    0.00389    0.02768
 16 O     0.03858    0.00366    0.02645
 17 O    -0.00099   -0.13096    0.98616
 18 O     0.00300   -0.00101   -0.04850
 19 Re   -0.00159   -0.05288   -0.08091
 20 Re    0.00946   -0.18640   -2.58686
 21 O    -0.07507    0.27303    0.39217
 22 O     0.07609    0.27866    0.39337
 23 O    -0.00066   -0.01657    0.05490
 24 O     0.00003    0.01806    0.12200
 25 Re    0.00007   -0.07213   -2.98085
 26 Re   -0.00008   -0.00342    2.04428
 27 O     3.38719   -0.04301   -0.45132
 28 O    -3.38716   -0.04298   -0.45138
 29 O    -0.00009    0.07940    3.42414
 30 O     0.00015   -0.02822   -3.04875
 31 Re   -0.00036   -0.03670   -0.22224
 32 Re    0.00041   -0.23520   -1.09540
 33 O     3.57341   -0.03734   -0.26875
 34 O    -3.57310   -0.03745   -0.26798
 35 O     0.00053   -0.03412    2.89824
 36 O    -0.00044   -0.15385    0.21155
 37 Re    0.00352    0.53073   -0.45999
 38 Re   -0.00507   -0.03276    0.00662
 39 O    -0.01997   -0.00823    0.02985
 40 O     0.02267   -0.00833    0.02785
 41 O     0.00143   -0.06037    0.07522
 42 O     0.00330   -0.01256   -0.00605
 43 Re   -0.00036   -0.01120   -0.09586
 44 Re    0.00853    0.13333   -0.02695
 45 O    -0.26013   -0.30490    0.30727
 46 O     0.26428   -0.30854    0.31289
 47 O    -0.00114    0.03133    0.01378
 48 O    -0.00001   -0.03138    0.11536
 49 Re   -0.00003   -0.02278   -2.93203
 50 Re   -0.00000    0.02869    1.93798
 51 O     3.38161    0.04203   -0.45266
 52 O    -3.38157    0.04203   -0.45268
 53 O    -0.00022   -0.04341    3.49890
 54 O     0.00003   -0.06790   -3.00040
 55 Re   -0.00030    0.06249   -0.16746
 56 Re    0.00128    0.06839   -0.41868
 57 O     3.42572    0.09221   -0.14945
 58 O    -3.42550    0.09215   -0.14866
 59 O     0.00019   -0.08436    2.61027
 60 O    -0.00048    0.08904   -0.06835
 61 Re    0.00212    0.04272   -0.01888
 62 Re   -0.00380   -0.00108    0.01097
 63 O     0.00786   -0.01018    0.01099
 64 O    -0.00616   -0.00955    0.01022
 65 O    -0.00143    0.07453   -0.15761
 66 O     0.00239    0.01797   -0.02490
 67 Re    0.00325   -0.00786   -0.03738
 68 Re    0.00781    0.24003    0.33144
 69 O    -0.04983   -0.02034    0.01519
 70 O     0.03702   -0.00666    0.00925
 71 O     0.00090    0.00722    0.06458
 72 N     0.00121   -0.21313   -0.22374
 73 N     0.02734    0.00061    0.20150
 74 O    -0.01572    0.05974    0.01707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484397    1.941382   26.392492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.475529    2.487477   27.353245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.489454    4.243756   24.436772    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:35  -3.49   +inf  -606.518066    3      1      
iter:   2  14:31:26  -2.64  -2.55  -610.770920    3      1      
iter:   3  14:35:18  -2.99  -1.72  -606.440236    3      1      
iter:   4  14:38:53  -3.63  -3.13  -606.432756    3      1      
iter:   5  14:42:27  -4.18  -3.41  -606.432058    3      1      
iter:   6  14:46:01  -4.49  -3.81  -606.431600    2      1      
iter:   7  14:49:35  -4.81  -4.06  -606.431524    2      1      
iter:   8  14:53:09  -5.02  -4.19  -606.431543    2      1      
iter:   9  14:56:43  -5.58  -3.96  -606.431745    2      1      
iter:  10  15:00:18  -5.64  -3.70  -606.431322    2      1      
iter:  11  15:03:53  -5.95  -4.14  -606.431415    2      1      
iter:  12  15:07:36  -6.19  -4.21  -606.431320    2      1      
iter:  13  15:11:26  -6.12  -4.40  -606.431298    2      1      
iter:  14  15:15:18  -6.28  -4.44  -606.431306    2      1      
iter:  15  15:19:09  -6.83  -4.55  -606.431305    2      1      
iter:  16  15:23:01  -6.70  -4.25  -606.431292    2      1      
iter:  17  15:26:53  -6.89  -4.33  -606.431326    2      1      
iter:  18  15:30:36  -7.03  -4.65  -606.431299    2      1      
iter:  19  15:34:14  -7.21  -4.70  -606.431298    2      1      
iter:  20  15:37:51  -7.43  -4.79  -606.431308    2      1      

Converged after 20 iterations.

Dipole moment: (-56.484612, -36.842772, -0.221817) |e|*Ang

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

Kinetic:       +571.271446
Potential:     -663.115363
External:        +0.000000
XC:            -540.402083
Entropy (-ST):   -1.675656
Local:          +26.652520
--------------------------
Free energy:   -607.269136
Extrapolated:  -606.431308

Fermi level: -5.37012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41371    0.13495
  0   307     -5.40486    0.13022
  0   308     -5.40053    0.12788
  0   309     -5.36791    0.10988

  1   306     -5.58256    0.39700
  1   307     -5.54126    0.37645
  1   308     -5.49082    0.34212
  1   309     -5.46397    0.31946



Forces in eV/Ang:
  0 O    -0.00009    0.01013    0.07453
  1 Re    0.00020    0.12464   -2.93139
  2 Re    0.00005   -0.02645    1.93818
  3 O     3.38165    0.00176   -0.49037
  4 O    -3.38171    0.00174   -0.49040
  5 O    -0.00023   -0.10384    3.49120
  6 O     0.00005    0.10533   -3.00852
  7 Re   -0.00049   -0.04423   -0.26000
  8 Re    0.00063    0.28133   -1.12266
  9 O     3.44381   -0.06581   -0.16001
 10 O    -3.44342   -0.06562   -0.15893
 11 O     0.00039    0.22316    2.73741
 12 O    -0.00110    0.02274    0.20532
 13 Re    0.00334   -0.43241    0.18354
 14 Re   -0.00502   -0.00200    0.01915
 15 O    -0.03524    0.00386    0.02817
 16 O     0.03872    0.00363    0.02695
 17 O    -0.00102   -0.13127    0.98632
 18 O     0.00298   -0.00056   -0.04854
 19 Re   -0.00173   -0.05296   -0.08131
 20 Re    0.00967   -0.18422   -2.58435
 21 O    -0.07475    0.27329    0.38890
 22 O     0.07571    0.27890    0.39004
 23 O    -0.00063   -0.01662    0.05748
 24 O     0.00003    0.01805    0.12266
 25 Re    0.00007   -0.07219   -2.98239
 26 Re   -0.00008   -0.00343    2.04456
 27 O     3.38631   -0.04304   -0.45130
 28 O    -3.38629   -0.04300   -0.45136
 29 O    -0.00009    0.07930    3.42212
 30 O     0.00015   -0.02821   -3.05275
 31 Re   -0.00036   -0.03673   -0.22395
 32 Re    0.00040   -0.23493   -1.09636
 33 O     3.57376   -0.03734   -0.26890
 34 O    -3.57345   -0.03745   -0.26812
 35 O     0.00053   -0.03415    2.89777
 36 O    -0.00044   -0.15435    0.21087
 37 Re    0.00352    0.53029   -0.46224
 38 Re   -0.00508   -0.03276    0.00580
 39 O    -0.01982   -0.00817    0.03060
 40 O     0.02251   -0.00826    0.02861
 41 O     0.00149   -0.05998    0.07690
 42 O     0.00323   -0.01250   -0.00541
 43 Re   -0.00052   -0.01110   -0.09788
 44 Re    0.00767    0.13552   -0.01674
 45 O    -0.26084   -0.30434    0.30629
 46 O     0.26493   -0.30820    0.31191
 47 O    -0.00118    0.03133    0.01347
 48 O    -0.00001   -0.03142    0.11590
 49 Re   -0.00003   -0.02252   -2.93352
 50 Re   -0.00000    0.02868    1.93823
 51 O     3.38074    0.04206   -0.45264
 52 O    -3.38070    0.04205   -0.45266
 53 O    -0.00022   -0.04342    3.49723
 54 O     0.00004   -0.06782   -3.00453
 55 Re   -0.00029    0.06255   -0.16909
 56 Re    0.00128    0.06829   -0.41959
 57 O     3.42619    0.09219   -0.14961
 58 O    -3.42597    0.09212   -0.14882
 59 O     0.00020   -0.08447    2.60995
 60 O    -0.00048    0.08894   -0.06878
 61 Re    0.00213    0.04365   -0.01859
 62 Re   -0.00380   -0.00050    0.01040
 63 O     0.00780   -0.01020    0.01172
 64 O    -0.00610   -0.00957    0.01097
 65 O    -0.00143    0.07384   -0.15791
 66 O     0.00237    0.01747   -0.02468
 67 Re    0.00313   -0.00747   -0.03855
 68 Re    0.00787    0.24106    0.33007
 69 O    -0.04885   -0.02018    0.01130
 70 O     0.03606   -0.00624    0.00525
 71 O     0.00085    0.00753    0.06608
 72 N    -0.00340   -0.04815    0.00808
 73 N     0.02748   -0.11286   -0.09936
 74 O    -0.01762    0.04291    0.01588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483463    1.940960   26.388666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.476785    2.488475   27.349008    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488491    4.246566   24.436864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:46:50  -3.90   +inf  -606.499976    2      1      
iter:   2  15:50:27  -2.74  -2.60  -610.040617    3      1      
iter:   3  15:54:02  -3.04  -1.76  -606.438547    3      1      
iter:   4  15:57:37  -3.75  -3.12  -606.432919    3      1      
iter:   5  16:01:13  -4.22  -3.50  -606.431915    2      1      
iter:   6  16:04:47  -4.61  -4.05  -606.431806    2      1      
iter:   7  16:08:22  -4.91  -4.25  -606.431668    2      1      
iter:   8  16:11:57  -5.17  -4.40  -606.431583    2      1      
iter:   9  16:15:43  -5.68  -4.35  -606.431751    2      1      
iter:  10  16:19:35  -5.83  -3.98  -606.431559    2      1      
iter:  11  16:23:27  -6.05  -4.46  -606.431598    2      1      
iter:  12  16:27:18  -6.32  -4.48  -606.431568    2      1      
iter:  13  16:31:10  -6.48  -4.56  -606.431557    2      1      
iter:  14  16:35:03  -6.69  -4.61  -606.431536    2      1      
iter:  15  16:38:50  -7.00  -4.77  -606.431537    2      1      
iter:  16  16:42:38  -7.09  -4.78  -606.431520    2      1      
iter:  17  16:46:24  -7.30  -5.01  -606.431535    2      1      
iter:  18  16:50:02  -7.61  -5.22  -606.431538    2      1      

Converged after 18 iterations.

Dipole moment: (-56.484592, -36.842762, -0.222256) |e|*Ang

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

Kinetic:       +571.190942
Potential:     -663.050149
External:        +0.000000
XC:            -540.386366
Entropy (-ST):   -1.675687
Local:          +26.651878
--------------------------
Free energy:   -607.269382
Extrapolated:  -606.431538

Fermi level: -5.37024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41390    0.13498
  0   307     -5.40483    0.13014
  0   308     -5.40072    0.12791
  0   309     -5.36787    0.10980

  1   306     -5.58286    0.39708
  1   307     -5.54148    0.37651
  1   308     -5.49082    0.34202
  1   309     -5.46407    0.31944



Forces in eV/Ang:
  0 O    -0.00009    0.01004    0.07416
  1 Re    0.00020    0.12457   -2.93096
  2 Re    0.00005   -0.02648    1.93914
  3 O     3.38177    0.00176   -0.49041
  4 O    -3.38183    0.00175   -0.49044
  5 O    -0.00023   -0.10379    3.49179
  6 O     0.00005    0.10526   -3.00673
  7 Re   -0.00050   -0.04421   -0.25923
  8 Re    0.00063    0.28149   -1.12214
  9 O     3.44358   -0.06585   -0.16034
 10 O    -3.44319   -0.06566   -0.15926
 11 O     0.00039    0.22304    2.73755
 12 O    -0.00110    0.02306    0.20584
 13 Re    0.00339   -0.43222    0.18292
 14 Re   -0.00501   -0.00181    0.01908
 15 O    -0.03514    0.00389    0.02748
 16 O     0.03861    0.00367    0.02625
 17 O    -0.00100   -0.13098    0.98610
 18 O     0.00295   -0.00076   -0.04884
 19 Re   -0.00174   -0.05307   -0.08147
 20 Re    0.00899   -0.18376   -2.58540
 21 O    -0.07474    0.27338    0.38973
 22 O     0.07588    0.27905    0.39066
 23 O    -0.00087   -0.01658    0.05633
 24 O     0.00002    0.01806    0.12224
 25 Re    0.00008   -0.07206   -2.98201
 26 Re   -0.00008   -0.00339    2.04552
 27 O     3.38642   -0.04304   -0.45134
 28 O    -3.38640   -0.04301   -0.45140
 29 O    -0.00009    0.07928    3.42292
 30 O     0.00015   -0.02822   -3.05100
 31 Re   -0.00037   -0.03676   -0.22320
 32 Re    0.00044   -0.23500   -1.09592
 33 O     3.57363   -0.03732   -0.26920
 34 O    -3.57332   -0.03745   -0.26842
 35 O     0.00054   -0.03408    2.89804
 36 O    -0.00044   -0.15428    0.21122
 37 Re    0.00339    0.52921   -0.46273
 38 Re   -0.00507   -0.03274    0.00611
 39 O    -0.01974   -0.00823    0.02972
 40 O     0.02242   -0.00828    0.02776
 41 O     0.00189   -0.05873    0.07763
 42 O     0.00311   -0.01228   -0.00577
 43 Re    0.00023   -0.01113   -0.09788
 44 Re    0.00713    0.13760   -0.00131
 45 O    -0.26155   -0.30152    0.30977
 46 O     0.26500   -0.30704    0.31382
 47 O    -0.00148    0.03136    0.01330
 48 O    -0.00001   -0.03136    0.11557
 49 Re   -0.00002   -0.02259   -2.93312
 50 Re   -0.00000    0.02866    1.93922
 51 O     3.38084    0.04206   -0.45268
 52 O    -3.38081    0.04205   -0.45270
 53 O    -0.00022   -0.04343    3.49810
 54 O     0.00004   -0.06769   -3.00263
 55 Re   -0.00030    0.06257   -0.16840
 56 Re    0.00127    0.06827   -0.41910
 57 O     3.42601    0.09220   -0.15000
 58 O    -3.42580    0.09215   -0.14921
 59 O     0.00019   -0.08442    2.61006
 60 O    -0.00045    0.08892   -0.06857
 61 Re    0.00187    0.04330   -0.01754
 62 Re   -0.00379   -0.00069    0.01041
 63 O     0.00789   -0.01016    0.01075
 64 O    -0.00618   -0.00957    0.01005
 65 O    -0.00138    0.07478   -0.15799
 66 O     0.00233    0.01765   -0.02482
 67 Re    0.00376   -0.00762   -0.03754
 68 Re    0.00730    0.23790    0.32843
 69 O    -0.04779   -0.01908    0.01064
 70 O     0.03418   -0.00337    0.00273
 71 O     0.00074    0.00717    0.06498
 72 N     0.00177   -0.05112    0.08289
 73 N     0.02943   -0.18041   -0.09992
 74 O    -0.01769    0.02489    0.00014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.482058    1.938940   26.386411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.479155    2.489321   27.344594    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486370    4.252398   24.436761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:58:33  -3.76   +inf  -606.446929    2      1      
iter:   2  17:02:07  -3.37  -2.92  -607.259714    3      1      
iter:   3  17:05:41  -3.65  -2.06  -606.431948    3      1      
iter:   4  17:09:16  -4.39  -3.88  -606.432075    2      1      
iter:   5  17:12:51  -4.82  -3.97  -606.431808    2      1      
iter:   6  17:16:27  -5.18  -4.11  -606.431800    2      1      
iter:   7  17:20:14  -5.42  -4.37  -606.431749    2      1      
iter:   8  17:24:07  -5.73  -4.55  -606.431766    2      1      
iter:   9  17:27:58  -6.30  -4.33  -606.431823    2      1      
iter:  10  17:31:49  -6.30  -4.10  -606.431807    2      1      
iter:  11  17:35:41  -6.56  -4.37  -606.431721    2      1      
iter:  12  17:39:33  -6.67  -4.44  -606.431754    2      1      
iter:  13  17:43:26  -6.77  -4.69  -606.431741    2      1      
iter:  14  17:47:18  -7.07  -4.87  -606.431738    2      1      
iter:  15  17:51:01  -7.52  -4.81  -606.431763    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484460, -36.843499, -0.221623) |e|*Ang

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

Kinetic:       +571.209536
Potential:     -663.060386
External:        +0.000000
XC:            -540.394293
Entropy (-ST):   -1.675653
Local:          +26.651207
--------------------------
Free energy:   -607.269589
Extrapolated:  -606.431763

Fermi level: -5.37005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41361    0.13494
  0   307     -5.40498    0.13032
  0   308     -5.40040    0.12784
  0   309     -5.36806    0.11000

  1   306     -5.58221    0.39688
  1   307     -5.54105    0.37637
  1   308     -5.49087    0.34221
  1   309     -5.46392    0.31948



Forces in eV/Ang:
  0 O    -0.00008    0.01006    0.07506
  1 Re    0.00018    0.12417   -2.93233
  2 Re    0.00005   -0.02645    1.93753
  3 O     3.38112    0.00177   -0.49090
  4 O    -3.38118    0.00176   -0.49093
  5 O    -0.00023   -0.10377    3.49004
  6 O     0.00007    0.10515   -3.01116
  7 Re   -0.00051   -0.04424   -0.26133
  8 Re    0.00062    0.28141   -1.12365
  9 O     3.44373   -0.06582   -0.16096
 10 O    -3.44331   -0.06564   -0.15988
 11 O     0.00039    0.22309    2.73771
 12 O    -0.00112    0.02355    0.20658
 13 Re    0.00347   -0.43291    0.18242
 14 Re   -0.00496   -0.00207    0.01914
 15 O    -0.03515    0.00394    0.02747
 16 O     0.03859    0.00373    0.02621
 17 O    -0.00103   -0.13115    0.98530
 18 O     0.00290   -0.00032   -0.04954
 19 Re   -0.00182   -0.05326   -0.08148
 20 Re    0.00765   -0.17986   -2.58406
 21 O    -0.07441    0.27325    0.38995
 22 O     0.07597    0.27906    0.39027
 23 O    -0.00145   -0.01671    0.05526
 24 O     0.00002    0.01803    0.12301
 25 Re    0.00009   -0.07185   -2.98343
 26 Re   -0.00009   -0.00335    2.04394
 27 O     3.38578   -0.04304   -0.45181
 28 O    -3.38576   -0.04301   -0.45188
 29 O    -0.00011    0.07912    3.42146
 30 O     0.00015   -0.02820   -3.05534
 31 Re   -0.00039   -0.03684   -0.22532
 32 Re    0.00051   -0.23466   -1.09733
 33 O     3.57379   -0.03729   -0.26984
 34 O    -3.57348   -0.03744   -0.26905
 35 O     0.00055   -0.03407    2.89782
 36 O    -0.00045   -0.15461    0.21161
 37 Re    0.00306    0.52731   -0.46544
 38 Re   -0.00502   -0.03278    0.00682
 39 O    -0.01977   -0.00819    0.02997
 40 O     0.02242   -0.00816    0.02809
 41 O     0.00281   -0.05576    0.08029
 42 O     0.00280   -0.01190   -0.00548
 43 Re    0.00156   -0.01121   -0.09990
 44 Re    0.00710    0.13363    0.01927
 45 O    -0.26359   -0.29561    0.31757
 46 O     0.26559   -0.30538    0.31746
 47 O    -0.00282    0.03131    0.01205
 48 O    -0.00002   -0.03139    0.11629
 49 Re   -0.00001   -0.02242   -2.93451
 50 Re    0.00000    0.02860    1.93753
 51 O     3.38017    0.04204   -0.45315
 52 O    -3.38014    0.04203   -0.45318
 53 O    -0.00023   -0.04323    3.49674
 54 O     0.00004   -0.06755   -3.00693
 55 Re   -0.00032    0.06266   -0.17038
 56 Re    0.00125    0.06797   -0.42020
 57 O     3.42626    0.09215   -0.15067
 58 O    -3.42604    0.09212   -0.14988
 59 O     0.00019   -0.08452    2.61007
 60 O    -0.00038    0.08888   -0.06824
 61 Re    0.00128    0.04341   -0.01534
 62 Re   -0.00374   -0.00033    0.01062
 63 O     0.00780   -0.01018    0.01065
 64 O    -0.00606   -0.00969    0.01004
 65 O    -0.00133    0.07475   -0.15967
 66 O     0.00228    0.01715   -0.02509
 67 Re    0.00481   -0.00743   -0.03775
 68 Re    0.00604    0.23571    0.32384
 69 O    -0.04441   -0.01709    0.00595
 70 O     0.02891    0.00312   -0.00692
 71 O     0.00028    0.00719    0.06304
 72 N     0.01075   -0.06474    0.02446
 73 N     0.00823   -0.16409   -0.01171
 74 O    -0.00001   -0.04796   -0.02074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480324    1.937768   26.381639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.482348    2.491316   27.337241    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484720    4.254796   24.436673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:58  -3.42   +inf  -606.757022    3      1      
iter:   2  18:06:33  -2.08  -2.27  -621.230341    3      1      
iter:   3  18:10:09  -2.44  -1.48  -606.585434    3      1      
iter:   4  18:13:44  -2.96  -2.43  -606.449323    3      1      
iter:   5  18:17:25  -3.48  -2.93  -606.433202    3      1      
iter:   6  18:21:17  -3.81  -3.51  -606.432148    2      1      
iter:   7  18:25:08  -4.20  -3.84  -606.431974    2      1      
iter:   8  18:28:59  -4.48  -3.91  -606.431601    2      1      
iter:   9  18:32:52  -4.81  -4.12  -606.431520    2      1      
iter:  10  18:36:44  -5.15  -4.23  -606.431502    2      1      
iter:  11  18:40:37  -5.40  -4.06  -606.431431    2      1      
iter:  12  18:44:29  -5.67  -4.36  -606.431416    2      1      
iter:  13  18:48:21  -5.86  -4.18  -606.431413    2      1      
iter:  14  18:52:01  -6.01  -4.49  -606.431370    2      1      
iter:  15  18:55:42  -6.34  -4.60  -606.431398    2      1      
iter:  16  18:59:04  -6.49  -4.77  -606.431394    2      1      
iter:  17  19:02:26  -6.64  -4.88  -606.431410    2      1      
iter:  18  19:05:49  -6.92  -4.84  -606.431415    2      1      
iter:  19  19:09:10  -7.08  -4.73  -606.431419    2      1      
iter:  20  19:12:33  -7.26  -4.84  -606.431408    2      1      
iter:  21  19:16:04  -7.45  -5.00  -606.431419    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484293, -36.844338, -0.221957) |e|*Ang

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

Kinetic:       +571.239578
Potential:     -663.074648
External:        +0.000000
XC:            -540.409089
Entropy (-ST):   -1.675606
Local:          +26.650542
--------------------------
Free energy:   -607.269221
Extrapolated:  -606.431419

Fermi level: -5.37010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41384    0.13503
  0   307     -5.40463    0.13010
  0   308     -5.40064    0.12795
  0   309     -5.36768    0.10977

  1   306     -5.58283    0.39712
  1   307     -5.54137    0.37653
  1   308     -5.49061    0.34197
  1   309     -5.46394    0.31945



Forces in eV/Ang:
  0 O    -0.00008    0.01007    0.07465
  1 Re    0.00018    0.12426   -2.93168
  2 Re    0.00005   -0.02649    1.93635
  3 O     3.38219    0.00177   -0.49129
  4 O    -3.38224    0.00175   -0.49132
  5 O    -0.00023   -0.10387    3.49072
  6 O     0.00007    0.10539   -3.00688
  7 Re   -0.00051   -0.04417   -0.25874
  8 Re    0.00061    0.28168   -1.12193
  9 O     3.44355   -0.06579   -0.15995
 10 O    -3.44313   -0.06560   -0.15886
 11 O     0.00039    0.22295    2.73764
 12 O    -0.00111    0.02345    0.20601
 13 Re    0.00355   -0.43276    0.18203
 14 Re   -0.00496   -0.00154    0.01915
 15 O    -0.03506    0.00372    0.02743
 16 O     0.03849    0.00353    0.02617
 17 O    -0.00079   -0.12881    0.98608
 18 O     0.00282   -0.00084   -0.04937
 19 Re   -0.00163   -0.05386   -0.08014
 20 Re    0.00598   -0.18331   -2.57917
 21 O    -0.07513    0.27275    0.39260
 22 O     0.07696    0.27868    0.39294
 23 O    -0.00143   -0.01643    0.05758
 24 O     0.00002    0.01797    0.12254
 25 Re    0.00010   -0.07172   -2.98273
 26 Re   -0.00009   -0.00334    2.04266
 27 O     3.38683   -0.04306   -0.45223
 28 O    -3.38682   -0.04303   -0.45230
 29 O    -0.00012    0.07919    3.42229
 30 O     0.00014   -0.02820   -3.05109
 31 Re   -0.00041   -0.03683   -0.22279
 32 Re    0.00056   -0.23487   -1.09581
 33 O     3.57371   -0.03734   -0.26883
 34 O    -3.57340   -0.03752   -0.26805
 35 O     0.00056   -0.03404    2.89811
 36 O    -0.00040   -0.15403    0.21113
 37 Re    0.00287    0.52647   -0.46486
 38 Re   -0.00499   -0.03291    0.00598
 39 O    -0.02015   -0.00818    0.02985
 40 O     0.02278   -0.00811    0.02802
 41 O     0.00310   -0.05559    0.08153
 42 O     0.00262   -0.01199   -0.00630
 43 Re    0.00349   -0.01196   -0.09749
 44 Re    0.00116    0.14434    0.02195
 45 O    -0.26380   -0.29371    0.31900
 46 O     0.26508   -0.30511    0.31797
 47 O    -0.00181    0.03135    0.01403
 48 O    -0.00002   -0.03135    0.11588
 49 Re   -0.00000   -0.02266   -2.93384
 50 Re    0.00000    0.02862    1.93639
 51 O     3.38124    0.04206   -0.45356
 52 O    -3.38120    0.04205   -0.45359
 53 O    -0.00023   -0.04318    3.49719
 54 O     0.00005   -0.06777   -3.00279
 55 Re   -0.00033    0.06254   -0.16790
 56 Re    0.00124    0.06793   -0.41891
 57 O     3.42603    0.09218   -0.14956
 58 O    -3.42581    0.09218   -0.14878
 59 O     0.00019   -0.08440    2.61019
 60 O    -0.00031    0.08920   -0.06877
 61 Re    0.00089    0.04339   -0.01470
 62 Re   -0.00374   -0.00080    0.01003
 63 O     0.00782   -0.00996    0.01046
 64 O    -0.00606   -0.00954    0.00993
 65 O    -0.00117    0.07623   -0.15879
 66 O     0.00217    0.01791   -0.02457
 67 Re    0.00658   -0.00721   -0.03475
 68 Re    0.00500    0.23072    0.32891
 69 O    -0.04546   -0.01633    0.00780
 70 O     0.02893    0.00577   -0.00672
 71 O     0.00043    0.00699    0.06463
 72 N     0.02603   -0.10030   -0.06869
 73 N    -0.00437   -0.07161    0.06411
 74 O     0.00775   -0.05126   -0.02696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479131    1.934720   26.380049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485161    2.493410   27.332984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482720    4.258784   24.436065    ( 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  19:25:04  -3.77   +inf  -606.432436    2      1      
iter:   2  19:28:56  -4.13  -3.41  -606.511550    3      1      
iter:   3  19:32:47  -4.39  -2.57  -606.431628    2      1      
iter:   4  19:36:40  -4.96  -3.82  -606.431220    2      1      
iter:   5  19:40:34  -5.23  -4.19  -606.431183    2      1      
iter:   6  19:44:26  -5.43  -4.23  -606.431174    2      1      
iter:   7  19:48:18  -6.05  -4.51  -606.431202    2      1      
iter:   8  19:52:11  -6.20  -4.68  -606.431228    2      1      
iter:   9  19:56:03  -6.56  -4.12  -606.431240    2      1      
iter:  10  19:59:37  -6.62  -4.58  -606.431228    2      1      
iter:  11  20:03:13  -7.03  -4.89  -606.431212    2      1      
iter:  12  20:06:48  -7.39  -4.71  -606.431222    2      1      
iter:  13  20:10:23  -7.63  -4.90  -606.431209    2      1      

Converged after 13 iterations.

Dipole moment: (-56.484163, -36.844924, -0.221131) |e|*Ang

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

Kinetic:       +571.234077
Potential:     -663.074025
External:        +0.000000
XC:            -540.403493
Entropy (-ST):   -1.675550
Local:          +26.650008
--------------------------
Free energy:   -607.268984
Extrapolated:  -606.431209

Fermi level: -5.36931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41300    0.13501
  0   307     -5.40392    0.13015
  0   308     -5.39978    0.12791
  0   309     -5.36699    0.10982

  1   306     -5.58192    0.39707
  1   307     -5.54057    0.37652
  1   308     -5.48986    0.34200
  1   309     -5.46314    0.31945



Forces in eV/Ang:
  0 O    -0.00007    0.01005    0.07423
  1 Re    0.00016    0.12410   -2.93079
  2 Re    0.00005   -0.02649    1.93799
  3 O     3.38176    0.00178   -0.49037
  4 O    -3.38181    0.00176   -0.49040
  5 O    -0.00023   -0.10385    3.49172
  6 O     0.00009    0.10535   -3.00774
  7 Re   -0.00052   -0.04425   -0.26014
  8 Re    0.00060    0.28178   -1.12258
  9 O     3.44364   -0.06578   -0.16014
 10 O    -3.44320   -0.06560   -0.15904
 11 O     0.00038    0.22302    2.73751
 12 O    -0.00112    0.02394    0.20675
 13 Re    0.00364   -0.43290    0.18231
 14 Re   -0.00492   -0.00162    0.01987
 15 O    -0.03510    0.00377    0.02762
 16 O     0.03851    0.00359    0.02634
 17 O    -0.00082   -0.12876    0.98744
 18 O     0.00277   -0.00096   -0.04954
 19 Re   -0.00167   -0.05364   -0.08123
 20 Re    0.00469   -0.18181   -2.57536
 21 O    -0.07482    0.27319    0.39171
 22 O     0.07707    0.27928    0.39145
 23 O    -0.00197   -0.01602    0.05784
 24 O     0.00001    0.01798    0.12204
 25 Re    0.00010   -0.07159   -2.98180
 26 Re   -0.00009   -0.00334    2.04430
 27 O     3.38642   -0.04305   -0.45130
 28 O    -3.38641   -0.04301   -0.45137
 29 O    -0.00013    0.07911    3.42345
 30 O     0.00014   -0.02823   -3.05192
 31 Re   -0.00043   -0.03680   -0.22414
 32 Re    0.00063   -0.23485   -1.09638
 33 O     3.57384   -0.03729   -0.26904
 34 O    -3.57353   -0.03750   -0.26825
 35 O     0.00057   -0.03405    2.89795
 36 O    -0.00042   -0.15407    0.21133
 37 Re    0.00256    0.52485   -0.46611
 38 Re   -0.00495   -0.03286    0.00650
 39 O    -0.02017   -0.00824    0.03009
 40 O     0.02277   -0.00810    0.02832
 41 O     0.00409   -0.05347    0.08197
 42 O     0.00232   -0.01174   -0.00632
 43 Re    0.00478   -0.01220   -0.09819
 44 Re    0.00140    0.13795    0.01144
 45 O    -0.26565   -0.28956    0.32386
 46 O     0.26552   -0.30505    0.31888
 47 O    -0.00322    0.03112    0.01393
 48 O    -0.00002   -0.03135    0.11534
 49 Re    0.00001   -0.02266   -2.93295
 50 Re    0.00000    0.02861    1.93797
 51 O     3.38081    0.04204   -0.45264
 52 O    -3.38077    0.04203   -0.45266
 53 O    -0.00023   -0.04307    3.49826
 54 O     0.00005   -0.06766   -3.00356
 55 Re   -0.00035    0.06256   -0.16916
 56 Re    0.00123    0.06782   -0.41942
 57 O     3.42623    0.09214   -0.14979
 58 O    -3.42601    0.09217   -0.14901
 59 O     0.00019   -0.08448    2.61017
 60 O    -0.00025    0.08908   -0.06830
 61 Re    0.00034    0.04335   -0.01312
 62 Re   -0.00369   -0.00077    0.01056
 63 O     0.00781   -0.00988    0.01054
 64 O    -0.00603   -0.00953    0.01011
 65 O    -0.00113    0.07681   -0.15883
 66 O     0.00212    0.01798   -0.02467
 67 Re    0.00759   -0.00750   -0.03513
 68 Re    0.00377    0.22999    0.32428
 69 O    -0.04352   -0.01544    0.00458
 70 O     0.02505    0.01111   -0.01479
 71 O    -0.00003    0.00678    0.06406
 72 N     0.02747   -0.06820   -0.02192
 73 N    -0.01355   -0.07105    0.01817
 74 O     0.02474   -0.07253   -0.01573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476973    1.929633   26.376423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490270    2.497355   27.324460    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479400    4.265082   24.435108    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:49  -3.26   +inf  -606.443946    2      1      
iter:   2  20:54:39  -3.34  -2.94  -607.161350    3      1      
iter:   3  20:58:14  -3.64  -2.09  -606.431445    3      1      
iter:   4  21:01:48  -4.30  -3.70  -606.431037    2      1      
iter:   5  21:05:23  -4.62  -3.82  -606.430921    2      1      
iter:   6  21:08:59  -4.90  -4.00  -606.430776    2      1      
iter:   7  21:12:47  -5.28  -4.38  -606.430802    2      1      
iter:   8  21:16:38  -5.69  -4.33  -606.430877    2      1      
iter:   9  21:20:30  -5.89  -4.27  -606.430849    2      1      
iter:  10  21:24:21  -6.07  -4.31  -606.430913    2      1      
iter:  11  21:28:14  -6.41  -4.40  -606.430853    2      1      
iter:  12  21:32:06  -6.78  -4.34  -606.430846    2      1      
iter:  13  21:35:58  -6.94  -4.75  -606.430813    2      1      
iter:  14  21:39:51  -7.39  -4.82  -606.430836    2      1      
iter:  15  21:43:43  -7.23  -4.60  -606.430810    2      1      
iter:  16  21:47:25  -7.49  -4.83  -606.430819    2      1      

Converged after 16 iterations.

Dipole moment: (-56.483813, -36.845921, -0.220205) |e|*Ang

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

Kinetic:       +571.203470
Potential:     -663.051008
External:        +0.000000
XC:            -540.395020
Entropy (-ST):   -1.675468
Local:          +26.649473
--------------------------
Free energy:   -607.268553
Extrapolated:  -606.430819

Fermi level: -5.36815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41201    0.13510
  0   307     -5.40258    0.13006
  0   308     -5.39879    0.12800
  0   309     -5.36562    0.10971

  1   306     -5.58091    0.39714
  1   307     -5.53954    0.37660
  1   308     -5.48851    0.34186
  1   309     -5.46194    0.31941



Forces in eV/Ang:
  0 O    -0.00005    0.01002    0.07430
  1 Re    0.00015    0.12397   -2.93047
  2 Re    0.00005   -0.02655    1.93918
  3 O     3.38198    0.00179   -0.49024
  4 O    -3.38202    0.00176   -0.49027
  5 O    -0.00023   -0.10391    3.49150
  6 O     0.00011    0.10545   -3.00629
  7 Re   -0.00054   -0.04425   -0.25844
  8 Re    0.00060    0.28206   -1.12225
  9 O     3.44367   -0.06576   -0.16019
 10 O    -3.44320   -0.06558   -0.15909
 11 O     0.00038    0.22295    2.73824
 12 O    -0.00112    0.02456    0.20813
 13 Re    0.00384   -0.43304    0.18266
 14 Re   -0.00492   -0.00125    0.02048
 15 O    -0.03508    0.00371    0.02779
 16 O     0.03846    0.00356    0.02652
 17 O    -0.00057   -0.12719    0.98939
 18 O     0.00261   -0.00130   -0.04928
 19 Re   -0.00164   -0.05395   -0.08253
 20 Re    0.00220   -0.18512   -2.57555
 21 O    -0.07566    0.27338    0.39185
 22 O     0.07842    0.27965    0.39128
 23 O    -0.00234   -0.01573    0.05738
 24 O     0.00000    0.01794    0.12200
 25 Re    0.00012   -0.07138   -2.98148
 26 Re   -0.00009   -0.00329    2.04547
 27 O     3.38663   -0.04308   -0.45115
 28 O    -3.38663   -0.04304   -0.45123
 29 O    -0.00016    0.07909    3.42358
 30 O     0.00012   -0.02825   -3.05042
 31 Re   -0.00046   -0.03676   -0.22243
 32 Re    0.00074   -0.23495   -1.09608
 33 O     3.57393   -0.03726   -0.26906
 34 O    -3.57361   -0.03752   -0.26827
 35 O     0.00060   -0.03399    2.89896
 36 O    -0.00037   -0.15395    0.21217
 37 Re    0.00217    0.52281   -0.46696
 38 Re   -0.00492   -0.03300    0.00655
 39 O    -0.02027   -0.00825    0.03013
 40 O     0.02281   -0.00800    0.02847
 41 O     0.00532   -0.05123    0.08311
 42 O     0.00193   -0.01158   -0.00634
 43 Re    0.00772   -0.01372   -0.09879
 44 Re   -0.00474    0.14290   -0.00440
 45 O    -0.26686   -0.28435    0.32734
 46 O     0.26487   -0.30436    0.31894
 47 O    -0.00286    0.03169    0.01351
 48 O    -0.00003   -0.03130    0.11537
 49 Re    0.00004   -0.02278   -2.93263
 50 Re    0.00000    0.02862    1.93916
 51 O     3.38101    0.04206   -0.45250
 52 O    -3.38097    0.04204   -0.45253
 53 O    -0.00024   -0.04292    3.49815
 54 O     0.00006   -0.06767   -3.00203
 55 Re   -0.00038    0.06248   -0.16743
 56 Re    0.00122    0.06763   -0.41917
 57 O     3.42633    0.09212   -0.14984
 58 O    -3.42611    0.09219   -0.14907
 59 O     0.00018   -0.08447    2.61091
 60 O    -0.00012    0.08927   -0.06780
 61 Re   -0.00046    0.04289   -0.01051
 62 Re   -0.00369   -0.00106    0.01061
 63 O     0.00783   -0.00977    0.01031
 64 O    -0.00600   -0.00956    0.01004
 65 O    -0.00088    0.07882   -0.15801
 66 O     0.00193    0.01849   -0.02405
 67 Re    0.01028   -0.00719   -0.03337
 68 Re    0.00182    0.22501    0.32160
 69 O    -0.04254   -0.01332    0.00289
 70 O     0.02136    0.01854   -0.02160
 71 O    -0.00012    0.00588    0.06265
 72 N     0.02814   -0.03064    0.05975
 73 N    -0.03013   -0.11245   -0.03598
 74 O     0.03631   -0.06030    0.00113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479343    1.932484   26.382772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.486134    2.495001   27.333511    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482445    4.258351   24.435717    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:16:46  -3.32   +inf  -606.438895    2      1      
iter:   2  22:20:37  -3.58  -3.05  -606.811250    3      1      
iter:   3  22:24:29  -3.87  -2.23  -606.433148    3      1      
iter:   4  22:28:22  -4.42  -3.45  -606.431532    3      1      
iter:   5  22:32:13  -4.80  -3.94  -606.431395    2      1      
iter:   6  22:36:06  -4.98  -4.02  -606.431142    2      1      
iter:   7  22:39:58  -5.63  -4.33  -606.431238    2      1      
iter:   8  22:43:51  -5.95  -4.43  -606.431257    2      1      
iter:   9  22:47:44  -5.79  -4.41  -606.431711    2      1      
iter:  10  22:51:35  -6.10  -3.66  -606.431307    2      1      
iter:  11  22:55:13  -6.47  -4.47  -606.431242    2      1      
iter:  12  22:58:47  -6.70  -4.77  -606.431239    2      1      
iter:  13  23:02:22  -7.26  -4.79  -606.431221    2      1      
iter:  14  23:05:58  -7.58  -4.92  -606.431229    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483954, -36.845243, -0.220717) |e|*Ang

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

Kinetic:       +571.299374
Potential:     -663.132050
External:        +0.000000
XC:            -540.411516
Entropy (-ST):   -1.675544
Local:          +26.650735
--------------------------
Free energy:   -607.269002
Extrapolated:  -606.431229

Fermi level: -5.36840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41223    0.13507
  0   307     -5.40283    0.13005
  0   308     -5.39901    0.12798
  0   309     -5.36589    0.10971

  1   306     -5.58123    0.39716
  1   307     -5.53973    0.37656
  1   308     -5.48882    0.34189
  1   309     -5.46221    0.31942



Forces in eV/Ang:
  0 O    -0.00007    0.01004    0.07465
  1 Re    0.00016    0.12417   -2.93030
  2 Re    0.00005   -0.02654    1.93970
  3 O     3.38237    0.00178   -0.48994
  4 O    -3.38242    0.00176   -0.48997
  5 O    -0.00023   -0.10393    3.49174
  6 O     0.00008    0.10553   -3.00578
  7 Re   -0.00052   -0.04426   -0.25853
  8 Re    0.00060    0.28177   -1.12201
  9 O     3.44348   -0.06580   -0.15961
 10 O    -3.44306   -0.06562   -0.15850
 11 O     0.00040    0.22298    2.73768
 12 O    -0.00110    0.02402    0.20685
 13 Re    0.00362   -0.43279    0.18292
 14 Re   -0.00492   -0.00148    0.02026
 15 O    -0.03511    0.00371    0.02844
 16 O     0.03852    0.00354    0.02716
 17 O    -0.00062   -0.12838    0.98747
 18 O     0.00276   -0.00129   -0.04946
 19 Re   -0.00144   -0.05355   -0.08284
 20 Re    0.00398   -0.18755   -2.58480
 21 O    -0.07538    0.27325    0.39169
 22 O     0.07759    0.27933    0.39177
 23 O    -0.00150   -0.01638    0.05606
 24 O     0.00001    0.01796    0.12251
 25 Re    0.00011   -0.07167   -2.98127
 26 Re   -0.00009   -0.00333    2.04592
 27 O     3.38702   -0.04306   -0.45086
 28 O    -3.38701   -0.04302   -0.45093
 29 O    -0.00014    0.07917    3.42344
 30 O     0.00013   -0.02822   -3.05000
 31 Re   -0.00042   -0.03680   -0.22258
 32 Re    0.00063   -0.23496   -1.09590
 33 O     3.57370   -0.03731   -0.26850
 34 O    -3.57337   -0.03752   -0.26771
 35 O     0.00058   -0.03405    2.89824
 36 O    -0.00036   -0.15411    0.21147
 37 Re    0.00255    0.52533   -0.46560
 38 Re   -0.00493   -0.03288    0.00637
 39 O    -0.02026   -0.00824    0.03072
 40 O     0.02286   -0.00810    0.02893
 41 O     0.00327   -0.05381    0.08126
 42 O     0.00231   -0.01177   -0.00668
 43 Re    0.00581   -0.01297   -0.09975
 44 Re   -0.00665    0.15379   -0.00851
 45 O    -0.26442   -0.29156    0.31980
 46 O     0.26476   -0.30592    0.31641
 47 O    -0.00124    0.03179    0.01302
 48 O    -0.00002   -0.03131    0.11580
 49 Re    0.00001   -0.02266   -2.93243
 50 Re    0.00000    0.02865    1.93968
 51 O     3.38142    0.04206   -0.45221
 52 O    -3.38139    0.04204   -0.45223
 53 O    -0.00023   -0.04307    3.49807
 54 O     0.00006   -0.06787   -3.00165
 55 Re   -0.00034    0.06254   -0.16766
 56 Re    0.00123    0.06790   -0.41921
 57 O     3.42608    0.09218   -0.14922
 58 O    -3.42586    0.09222   -0.14844
 59 O     0.00020   -0.08444    2.61033
 60 O    -0.00021    0.08931   -0.06854
 61 Re    0.00031    0.04309   -0.01320
 62 Re   -0.00369   -0.00089    0.01086
 63 O     0.00780   -0.00986    0.01137
 64 O    -0.00601   -0.00952    0.01093
 65 O    -0.00103    0.07726   -0.15836
 66 O     0.00208    0.01822   -0.02452
 67 Re    0.00867   -0.00761   -0.03488
 68 Re    0.00351    0.22805    0.32690
 69 O    -0.04522   -0.01576    0.00649
 70 O     0.02730    0.00954   -0.01149
 71 O     0.00037    0.00625    0.06308
 72 N     0.02365   -0.03515   -0.03908
 73 N     0.01360   -0.01513   -0.01870
 74 O     0.01115   -0.03414   -0.00200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479145    1.930881   26.383345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.487395    2.496238   27.332400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481699    4.259751   24.435462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:35:43  -4.45   +inf  -606.436367    2      1      
iter:   2  23:39:35  -3.84  -3.16  -606.704921    3      1      
iter:   3  23:43:29  -4.07  -2.30  -606.431367    3      1      
iter:   4  23:47:15  -4.83  -4.17  -606.431224    2      1      
iter:   5  23:50:50  -5.29  -4.39  -606.431247    2      1      
iter:   6  23:54:25  -5.67  -4.59  -606.431148    2      1      
iter:   7  23:58:02  -5.98  -4.84  -606.431162    2      1      
iter:   8  00:01:38  -6.33  -5.02  -606.431146    2      1      
iter:   9  00:05:21  -6.49  -4.61  -606.431166    2      1      
iter:  10  00:09:14  -6.80  -4.61  -606.431141    2      1      
iter:  11  00:13:07  -7.10  -5.03  -606.431162    2      1      
iter:  12  00:17:00  -7.37  -4.89  -606.431157    2      1      
iter:  13  00:20:52  -7.62  -5.23  -606.431162    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483952, -36.845130, -0.220757) |e|*Ang

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

Kinetic:       +571.305420
Potential:     -663.137124
External:        +0.000000
XC:            -540.412461
Entropy (-ST):   -1.675516
Local:          +26.650762
--------------------------
Free energy:   -607.268920
Extrapolated:  -606.431162

Fermi level: -5.36852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41230    0.13505
  0   307     -5.40304    0.13010
  0   308     -5.39909    0.12796
  0   309     -5.36609    0.10976

  1   306     -5.58123    0.39711
  1   307     -5.53984    0.37656
  1   308     -5.48898    0.34193
  1   309     -5.46233    0.31943



Forces in eV/Ang:
  0 O    -0.00006    0.01010    0.07483
  1 Re    0.00016    0.12413   -2.93059
  2 Re    0.00005   -0.02653    1.93947
  3 O     3.38182    0.00179   -0.49015
  4 O    -3.38187    0.00176   -0.49018
  5 O    -0.00023   -0.10394    3.49149
  6 O     0.00009    0.10550   -3.00676
  7 Re   -0.00052   -0.04427   -0.25959
  8 Re    0.00060    0.28178   -1.12295
  9 O     3.44367   -0.06579   -0.16014
 10 O    -3.44323   -0.06561   -0.15904
 11 O     0.00039    0.22297    2.73726
 12 O    -0.00111    0.02388    0.20670
 13 Re    0.00369   -0.43301    0.18227
 14 Re   -0.00492   -0.00154    0.01941
 15 O    -0.03521    0.00372    0.02772
 16 O     0.03861    0.00355    0.02645
 17 O    -0.00068   -0.12800    0.98767
 18 O     0.00272   -0.00121   -0.04933
 19 Re   -0.00157   -0.05356   -0.08224
 20 Re    0.00376   -0.18485   -2.57951
 21 O    -0.07507    0.27337    0.39139
 22 O     0.07741    0.27952    0.39119
 23 O    -0.00184   -0.01602    0.05726
 24 O     0.00001    0.01794    0.12266
 25 Re    0.00011   -0.07163   -2.98157
 26 Re   -0.00009   -0.00334    2.04570
 27 O     3.38649   -0.04308   -0.45107
 28 O    -3.38649   -0.04304   -0.45114
 29 O    -0.00014    0.07911    3.42328
 30 O     0.00013   -0.02825   -3.05087
 31 Re   -0.00043   -0.03680   -0.22362
 32 Re    0.00066   -0.23492   -1.09680
 33 O     3.57386   -0.03729   -0.26904
 34 O    -3.57354   -0.03751   -0.26825
 35 O     0.00058   -0.03405    2.89792
 36 O    -0.00039   -0.15408    0.21111
 37 Re    0.00244    0.52479   -0.46667
 38 Re   -0.00493   -0.03294    0.00543
 39 O    -0.02026   -0.00825    0.03020
 40 O     0.02283   -0.00807    0.02847
 41 O     0.00418   -0.05322    0.08150
 42 O     0.00222   -0.01177   -0.00663
 43 Re    0.00592   -0.01312   -0.09862
 44 Re   -0.00237    0.14182   -0.01093
 45 O    -0.26555   -0.28914    0.32267
 46 O     0.26503   -0.30558    0.31721
 47 O    -0.00251    0.03155    0.01362
 48 O    -0.00002   -0.03136    0.11593
 49 Re    0.00002   -0.02266   -2.93274
 50 Re    0.00000    0.02865    1.93946
 51 O     3.38088    0.04206   -0.45241
 52 O    -3.38084    0.04204   -0.45244
 53 O    -0.00023   -0.04296    3.49781
 54 O     0.00006   -0.06782   -3.00258
 55 Re   -0.00035    0.06254   -0.16867
 56 Re    0.00123    0.06784   -0.42007
 57 O     3.42626    0.09216   -0.14972
 58 O    -3.42604    0.09220   -0.14894
 59 O     0.00019   -0.08445    2.60994
 60 O    -0.00020    0.08940   -0.06908
 61 Re    0.00010    0.04315   -0.01310
 62 Re   -0.00369   -0.00078    0.00992
 63 O     0.00776   -0.00986    0.01060
 64 O    -0.00597   -0.00956    0.01022
 65 O    -0.00103    0.07733   -0.15863
 66 O     0.00205    0.01827   -0.02448
 67 Re    0.00864   -0.00741   -0.03455
 68 Re    0.00316    0.22869    0.32376
 69 O    -0.04422   -0.01539    0.00497
 70 O     0.02514    0.01225   -0.01548
 71 O     0.00010    0.00633    0.06348
 72 N     0.01388   -0.05032   -0.03038
 73 N    -0.01548   -0.04751   -0.01026
 74 O     0.02443   -0.05848    0.00754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478952    1.925016   26.388257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.491023    2.501143   27.330843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.480022    4.261548   24.434919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:54:46  -3.43   +inf  -606.430811    2      1      
iter:   2  00:58:23  -4.07  -3.84  -606.432123    2      1      
iter:   3  01:02:08  -4.45  -3.59  -606.431702    3      1      
iter:   4  01:06:00  -4.79  -3.58  -606.431012    2      1      
iter:   5  01:09:52  -5.02  -3.99  -606.430987    2      1      
iter:   6  01:13:44  -5.18  -4.33  -606.430923    2      1      
iter:   7  01:17:34  -5.54  -4.45  -606.430932    2      1      
iter:   8  01:21:26  -5.93  -4.70  -606.431007    2      1      
iter:   9  01:25:18  -6.12  -4.44  -606.431068    2      1      
iter:  10  01:29:10  -6.46  -4.03  -606.430959    2      1      
iter:  11  01:33:02  -6.72  -4.05  -606.430988    2      1      
iter:  12  01:36:59  -7.13  -5.00  -606.430977    2      1      
iter:  13  01:40:51  -7.45  -5.11  -606.430977    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483761, -36.845358, -0.220205) |e|*Ang

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

Kinetic:       +571.328761
Potential:     -663.160202
External:        +0.000000
XC:            -540.413586
Entropy (-ST):   -1.675457
Local:          +26.651779
--------------------------
Free energy:   -607.268705
Extrapolated:  -606.430977

Fermi level: -5.36818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41194    0.13504
  0   307     -5.40272    0.13012
  0   308     -5.39869    0.12794
  0   309     -5.36582    0.10980

  1   306     -5.58089    0.39712
  1   307     -5.53940    0.37650
  1   308     -5.48868    0.34197
  1   309     -5.46199    0.31944



Forces in eV/Ang:
  0 O    -0.00005    0.01007    0.07456
  1 Re    0.00015    0.12395   -2.93031
  2 Re    0.00005   -0.02652    1.93958
  3 O     3.38215    0.00179   -0.48994
  4 O    -3.38220    0.00176   -0.48997
  5 O    -0.00023   -0.10382    3.49115
  6 O     0.00010    0.10544   -3.00686
  7 Re   -0.00053   -0.04431   -0.25963
  8 Re    0.00060    0.28170   -1.12260
  9 O     3.44348   -0.06581   -0.16027
 10 O    -3.44301   -0.06563   -0.15916
 11 O     0.00039    0.22300    2.73769
 12 O    -0.00113    0.02407    0.20742
 13 Re    0.00375   -0.43290    0.18266
 14 Re   -0.00487   -0.00151    0.01996
 15 O    -0.03514    0.00372    0.02782
 16 O     0.03851    0.00356    0.02652
 17 O    -0.00071   -0.12747    0.98628
 18 O     0.00269   -0.00104   -0.04997
 19 Re   -0.00150   -0.05379   -0.08218
 20 Re    0.00249   -0.18529   -2.57717
 21 O    -0.07504    0.27341    0.39191
 22 O     0.07775    0.27967    0.39124
 23 O    -0.00219   -0.01567    0.05750
 24 O     0.00001    0.01795    0.12239
 25 Re    0.00011   -0.07165   -2.98134
 26 Re   -0.00009   -0.00331    2.04582
 27 O     3.38680   -0.04306   -0.45087
 28 O    -3.38680   -0.04302   -0.45094
 29 O    -0.00015    0.07909    3.42291
 30 O     0.00013   -0.02823   -3.05107
 31 Re   -0.00045   -0.03675   -0.22363
 32 Re    0.00072   -0.23479   -1.09627
 33 O     3.57366   -0.03727   -0.26914
 34 O    -3.57334   -0.03752   -0.26834
 35 O     0.00059   -0.03402    2.89824
 36 O    -0.00040   -0.15418    0.21160
 37 Re    0.00215    0.52426   -0.46763
 38 Re   -0.00487   -0.03291    0.00606
 39 O    -0.02025   -0.00827    0.03020
 40 O     0.02281   -0.00805    0.02851
 41 O     0.00489   -0.05213    0.08158
 42 O     0.00198   -0.01170   -0.00659
 43 Re    0.00721   -0.01266   -0.09947
 44 Re   -0.00284    0.13810   -0.02669
 45 O    -0.26672   -0.28694    0.32624
 46 O     0.26510   -0.30664    0.31773
 47 O    -0.00345    0.03133    0.01379
 48 O    -0.00003   -0.03135    0.11559
 49 Re    0.00003   -0.02249   -2.93247
 50 Re    0.00000    0.02862    1.93952
 51 O     3.38118    0.04205   -0.45221
 52 O    -3.38114    0.04202   -0.45224
 53 O    -0.00024   -0.04303    3.49782
 54 O     0.00006   -0.06773   -3.00265
 55 Re   -0.00037    0.06253   -0.16863
 56 Re    0.00122    0.06781   -0.41946
 57 O     3.42607    0.09217   -0.14987
 58 O    -3.42584    0.09224   -0.14909
 59 O     0.00019   -0.08449    2.61037
 60 O    -0.00015    0.08932   -0.06848
 61 Re   -0.00038    0.04286   -0.01247
 62 Re   -0.00364   -0.00083    0.01029
 63 O     0.00784   -0.00980    0.01061
 64 O    -0.00603   -0.00957    0.01030
 65 O    -0.00099    0.07715   -0.15926
 66 O     0.00203    0.01800   -0.02484
 67 Re    0.00968   -0.00742   -0.03507
 68 Re    0.00202    0.22916    0.32304
 69 O    -0.04361   -0.01567    0.00425
 70 O     0.02297    0.01551   -0.02010
 71 O    -0.00024    0.00634    0.06320
 72 N    -0.02605   -0.03592   -0.05128
 73 N    -0.06073   -0.05681   -0.02249
 74 O     0.03493   -0.06092    0.03016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479241    1.927185   26.388423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488935    2.499519   27.333154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481067    4.259960   24.435278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:55  -4.18   +inf  -606.436704    2      1      
iter:   2  02:24:48  -3.80  -3.14  -606.735072    3      1      
iter:   3  02:28:41  -4.05  -2.28  -606.431234    3      1      
iter:   4  02:32:32  -4.70  -3.65  -606.431109    2      1      
iter:   5  02:36:26  -5.24  -4.29  -606.431002    2      1      
iter:   6  02:40:18  -5.59  -4.67  -606.430983    2      1      
iter:   7  02:44:10  -5.88  -4.73  -606.431001    2      1      
iter:   8  02:47:45  -6.27  -4.92  -606.431009    2      1      
iter:   9  02:51:20  -6.35  -4.70  -606.431008    2      1      
iter:  10  02:54:56  -6.80  -4.24  -606.430987    2      1      
iter:  11  02:58:33  -7.13  -5.10  -606.430984    2      1      
iter:  12  03:02:20  -7.35  -5.02  -606.430994    2      1      
iter:  13  03:06:14  -7.69  -5.08  -606.430988    2      1      

Converged after 13 iterations.

Dipole moment: (-56.483924, -36.845018, -0.220741) |e|*Ang

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

Kinetic:       +571.338607
Potential:     -663.167180
External:        +0.000000
XC:            -540.416349
Entropy (-ST):   -1.675529
Local:          +26.651698
--------------------------
Free energy:   -607.268753
Extrapolated:  -606.430988

Fermi level: -5.36863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41239    0.13504
  0   307     -5.40313    0.13009
  0   308     -5.39916    0.12795
  0   309     -5.36620    0.10976

  1   306     -5.58136    0.39712
  1   307     -5.53994    0.37656
  1   308     -5.48908    0.34192
  1   309     -5.46242    0.31942



Forces in eV/Ang:
  0 O    -0.00006    0.01005    0.07401
  1 Re    0.00016    0.12410   -2.93006
  2 Re    0.00005   -0.02652    1.93992
  3 O     3.38195    0.00178   -0.48980
  4 O    -3.38200    0.00176   -0.48983
  5 O    -0.00023   -0.10380    3.49218
  6 O     0.00009    0.10545   -3.00667
  7 Re   -0.00053   -0.04426   -0.25917
  8 Re    0.00060    0.28179   -1.12190
  9 O     3.44363   -0.06579   -0.15998
 10 O    -3.44319   -0.06561   -0.15887
 11 O     0.00039    0.22301    2.73794
 12 O    -0.00111    0.02409    0.20764
 13 Re    0.00372   -0.43295    0.18294
 14 Re   -0.00491   -0.00149    0.02043
 15 O    -0.03511    0.00373    0.02787
 16 O     0.03851    0.00356    0.02658
 17 O    -0.00067   -0.12806    0.98684
 18 O     0.00270   -0.00099   -0.04956
 19 Re   -0.00159   -0.05379   -0.08179
 20 Re    0.00336   -0.18678   -2.58108
 21 O    -0.07536    0.27340    0.39190
 22 O     0.07784    0.27957    0.39159
 23 O    -0.00194   -0.01592    0.05636
 24 O     0.00001    0.01797    0.12187
 25 Re    0.00011   -0.07170   -2.98104
 26 Re   -0.00009   -0.00332    2.04623
 27 O     3.38661   -0.04306   -0.45072
 28 O    -3.38660   -0.04302   -0.45080
 29 O    -0.00015    0.07915    3.42392
 30 O     0.00013   -0.02823   -3.05092
 31 Re   -0.00044   -0.03677   -0.22317
 32 Re    0.00068   -0.23493   -1.09562
 33 O     3.57376   -0.03726   -0.26889
 34 O    -3.57344   -0.03749   -0.26810
 35 O     0.00059   -0.03401    2.89845
 36 O    -0.00037   -0.15422    0.21200
 37 Re    0.00237    0.52499   -0.46650
 38 Re   -0.00494   -0.03282    0.00703
 39 O    -0.02022   -0.00823    0.03003
 40 O     0.02279   -0.00804    0.02832
 41 O     0.00413   -0.05287    0.08167
 42 O     0.00208   -0.01167   -0.00622
 43 Re    0.00651   -0.01271   -0.09882
 44 Re   -0.00568    0.14559   -0.01698
 45 O    -0.26565   -0.28901    0.32305
 46 O     0.26489   -0.30627    0.31707
 47 O    -0.00224    0.03150    0.01339
 48 O    -0.00002   -0.03134    0.11511
 49 Re    0.00002   -0.02257   -2.93221
 50 Re    0.00000    0.02862    1.93987
 51 O     3.38099    0.04205   -0.45207
 52 O    -3.38095    0.04203   -0.45210
 53 O    -0.00023   -0.04313    3.49869
 54 O     0.00006   -0.06772   -3.00247
 55 Re   -0.00036    0.06252   -0.16822
 56 Re    0.00123    0.06787   -0.41873
 57 O     3.42618    0.09213   -0.14964
 58 O    -3.42596    0.09219   -0.14887
 59 O     0.00019   -0.08450    2.61052
 60 O    -0.00017    0.08930   -0.06803
 61 Re   -0.00003    0.04285   -0.01245
 62 Re   -0.00369   -0.00096    0.01107
 63 O     0.00782   -0.00986    0.01062
 64 O    -0.00601   -0.00958    0.01026
 65 O    -0.00098    0.07728   -0.15825
 66 O     0.00203    0.01795   -0.02467
 67 Re    0.00922   -0.00750   -0.03440
 68 Re    0.00278    0.22847    0.32557
 69 O    -0.04438   -0.01590    0.00564
 70 O     0.02508    0.01261   -0.01557
 71 O     0.00006    0.00630    0.06279
 72 N     0.00422   -0.07160   -0.04942
 73 N    -0.00731   -0.03544   -0.01809
 74 O     0.02392   -0.05121    0.01274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480339    1.932559   26.388531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484174    2.495778   27.338728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483798    4.255457   24.436126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:43  -3.41   +inf  -606.431134    2      1      
iter:   2  03:29:36  -4.09  -3.81  -606.440917    2      1      
iter:   3  03:33:28  -4.47  -3.01  -606.431091    2      1      
iter:   4  03:37:22  -4.82  -4.21  -606.431189    2      1      
iter:   5  03:41:14  -4.88  -4.23  -606.431165    2      1      
iter:   6  03:44:57  -5.24  -4.06  -606.431224    2      1      
iter:   7  03:48:32  -5.73  -4.32  -606.431161    2      1      
iter:   8  03:52:06  -6.15  -4.59  -606.431299    2      1      
iter:   9  03:55:41  -6.34  -3.94  -606.431129    2      1      
iter:  10  03:59:18  -6.56  -4.20  -606.431112    2      1      
iter:  11  04:03:03  -6.78  -4.73  -606.431115    2      1      
iter:  12  04:06:56  -7.00  -4.70  -606.431162    2      1      
iter:  13  04:10:49  -7.26  -4.60  -606.431124    2      1      
iter:  14  04:14:42  -7.70  -4.91  -606.431143    2      1      

Converged after 14 iterations.

Dipole moment: (-56.484177, -36.844417, -0.221472) |e|*Ang

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

Kinetic:       +571.299891
Potential:     -663.134132
External:        +0.000000
XC:            -540.411228
Entropy (-ST):   -1.675589
Local:          +26.652119
--------------------------
Free energy:   -607.268937
Extrapolated:  -606.431143

Fermi level: -5.36951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41321    0.13501
  0   307     -5.40414    0.13016
  0   308     -5.39999    0.12792
  0   309     -5.36722    0.10984

  1   306     -5.58208    0.39706
  1   307     -5.54070    0.37648
  1   308     -5.49008    0.34202
  1   309     -5.46334    0.31945



Forces in eV/Ang:
  0 O    -0.00007    0.01009    0.07473
  1 Re    0.00017    0.12420   -2.93105
  2 Re    0.00005   -0.02650    1.93831
  3 O     3.38192    0.00178   -0.49030
  4 O    -3.38197    0.00176   -0.49033
  5 O    -0.00023   -0.10384    3.49097
  6 O     0.00007    0.10535   -3.00778
  7 Re   -0.00051   -0.04424   -0.25945
  8 Re    0.00061    0.28157   -1.12260
  9 O     3.44358   -0.06582   -0.16014
 10 O    -3.44317   -0.06563   -0.15904
 11 O     0.00040    0.22308    2.73750
 12 O    -0.00110    0.02367    0.20640
 13 Re    0.00356   -0.43286    0.18257
 14 Re   -0.00494   -0.00170    0.01928
 15 O    -0.03513    0.00380    0.02775
 16 O     0.03856    0.00362    0.02648
 17 O    -0.00070   -0.12903    0.98631
 18 O     0.00279   -0.00094   -0.04953
 19 Re   -0.00152   -0.05337   -0.08135
 20 Re    0.00521   -0.18671   -2.58442
 21 O    -0.07489    0.27310    0.39125
 22 O     0.07683    0.27908    0.39158
 23 O    -0.00138   -0.01668    0.05675
 24 O     0.00001    0.01798    0.12265
 25 Re    0.00010   -0.07181   -2.98207
 26 Re   -0.00009   -0.00335    2.04460
 27 O     3.38658   -0.04305   -0.45123
 28 O    -3.38657   -0.04302   -0.45130
 29 O    -0.00013    0.07917    3.42252
 30 O     0.00014   -0.02820   -3.05199
 31 Re   -0.00041   -0.03679   -0.22344
 32 Re    0.00058   -0.23483   -1.09636
 33 O     3.57371   -0.03729   -0.26902
 34 O    -3.57339   -0.03748   -0.26823
 35 O     0.00057   -0.03407    2.89788
 36 O    -0.00037   -0.15430    0.21125
 37 Re    0.00275    0.52641   -0.46585
 38 Re   -0.00497   -0.03286    0.00596
 39 O    -0.02008   -0.00827    0.03011
 40 O     0.02269   -0.00817    0.02829
 41 O     0.00280   -0.05504    0.08088
 42 O     0.00247   -0.01178   -0.00635
 43 Re    0.00463   -0.01214   -0.09950
 44 Re   -0.00488    0.15163    0.00172
 45 O    -0.26336   -0.29395    0.31710
 46 O     0.26453   -0.30595    0.31571
 47 O    -0.00084    0.03188    0.01340
 48 O    -0.00002   -0.03137    0.11590
 49 Re    0.00000   -0.02253   -2.93319
 50 Re    0.00000    0.02863    1.93831
 51 O     3.38098    0.04205   -0.45257
 52 O    -3.38094    0.04204   -0.45259
 53 O    -0.00023   -0.04317    3.49739
 54 O     0.00005   -0.06774   -3.00363
 55 Re   -0.00033    0.06255   -0.16854
 56 Re    0.00124    0.06796   -0.41957
 57 O     3.42612    0.09217   -0.14977
 58 O    -3.42590    0.09219   -0.14899
 59 O     0.00020   -0.08452    2.60994
 60 O    -0.00026    0.08926   -0.06883
 61 Re    0.00067    0.04338   -0.01465
 62 Re   -0.00372   -0.00066    0.01028
 63 O     0.00776   -0.00996    0.01083
 64 O    -0.00599   -0.00957    0.01034
 65 O    -0.00108    0.07622   -0.15906
 66 O     0.00212    0.01778   -0.02486
 67 Re    0.00769   -0.00775   -0.03507
 68 Re    0.00440    0.23025    0.32983
 69 O    -0.04579   -0.01685    0.00754
 70 O     0.02904    0.00588   -0.00769
 71 O     0.00054    0.00659    0.06410
 72 N     0.03021   -0.06675   -0.03439
 73 N     0.03186   -0.07298   -0.01712
 74 O     0.00354   -0.03401   -0.00728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480252    1.929350   26.390606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.486599    2.498493   27.337282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.482745    4.256597   24.435760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:54:24  -3.89   +inf  -606.462134    2      1      
iter:   2  04:58:00  -3.07  -2.77  -608.133113    3      1      
iter:   3  05:01:37  -3.39  -1.91  -606.432194    3      1      
iter:   4  05:05:29  -4.15  -3.59  -606.431307    3      1      
iter:   5  05:09:21  -4.57  -3.85  -606.431243    2      1      
iter:   6  05:13:14  -4.95  -4.24  -606.431133    2      1      
iter:   7  05:17:07  -5.23  -4.45  -606.431014    2      1      
iter:   8  05:21:00  -5.48  -4.68  -606.430967    2      1      
iter:   9  05:24:53  -6.02  -4.34  -606.431075    2      1      
iter:  10  05:28:45  -6.11  -4.10  -606.430925    2      1      
iter:  11  05:32:38  -6.27  -4.62  -606.430981    2      1      
iter:  12  05:36:31  -6.55  -4.43  -606.430925    2      1      
iter:  13  05:40:22  -6.81  -4.71  -606.430924    2      1      
iter:  14  05:44:16  -7.03  -4.90  -606.430925    2      1      
iter:  15  05:48:08  -7.33  -4.96  -606.430948    2      1      
iter:  16  05:52:02  -7.44  -4.71  -606.430934    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484005, -36.844383, -0.221476) |e|*Ang

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

Kinetic:       +571.328051
Potential:     -663.158862
External:        +0.000000
XC:            -540.414827
Entropy (-ST):   -1.675634
Local:          +26.652520
--------------------------
Free energy:   -607.268752
Extrapolated:  -606.430934

Fermi level: -5.36916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41289    0.13503
  0   307     -5.40367    0.13009
  0   308     -5.39968    0.12793
  0   309     -5.36673    0.10976

  1   306     -5.58186    0.39711
  1   307     -5.54047    0.37655
  1   308     -5.48963    0.34194
  1   309     -5.46295    0.31941



Forces in eV/Ang:
  0 O    -0.00007    0.01000    0.07366
  1 Re    0.00017    0.12423   -2.93003
  2 Re    0.00005   -0.02649    1.94215
  3 O     3.38197    0.00178   -0.48967
  4 O    -3.38203    0.00176   -0.48970
  5 O    -0.00023   -0.10372    3.49262
  6 O     0.00009    0.10541   -3.00565
  7 Re   -0.00052   -0.04429   -0.25953
  8 Re    0.00060    0.28171   -1.12226
  9 O     3.44355   -0.06584   -0.16041
 10 O    -3.44311   -0.06566   -0.15931
 11 O     0.00039    0.22292    2.73754
 12 O    -0.00112    0.02384    0.20727
 13 Re    0.00365   -0.43258    0.18281
 14 Re   -0.00493   -0.00157    0.02012
 15 O    -0.03508    0.00377    0.02759
 16 O     0.03849    0.00360    0.02634
 17 O    -0.00073   -0.12872    0.98631
 18 O     0.00275   -0.00094   -0.04960
 19 Re   -0.00163   -0.05355   -0.08185
 20 Re    0.00461   -0.18565   -2.58205
 21 O    -0.07522    0.27369    0.39104
 22 O     0.07736    0.27973    0.39098
 23 O    -0.00174   -0.01600    0.05633
 24 O     0.00001    0.01799    0.12161
 25 Re    0.00010   -0.07182   -2.98104
 26 Re   -0.00009   -0.00334    2.04851
 27 O     3.38661   -0.04306   -0.45059
 28 O    -3.38660   -0.04302   -0.45066
 29 O    -0.00014    0.07921    3.42423
 30 O     0.00014   -0.02825   -3.04997
 31 Re   -0.00042   -0.03680   -0.22352
 32 Re    0.00063   -0.23498   -1.09606
 33 O     3.57367   -0.03726   -0.26933
 34 O    -3.57336   -0.03747   -0.26853
 35 O     0.00058   -0.03400    2.89799
 36 O    -0.00040   -0.15432    0.21173
 37 Re    0.00259    0.52618   -0.46587
 38 Re   -0.00496   -0.03275    0.00679
 39 O    -0.01998   -0.00814    0.02968
 40 O     0.02257   -0.00800    0.02793
 41 O     0.00406   -0.05441    0.08051
 42 O     0.00236   -0.01197   -0.00615
 43 Re    0.00502   -0.01229   -0.09839
 44 Re   -0.00059    0.14157   -0.01217
 45 O    -0.26464   -0.29208    0.31994
 46 O     0.26462   -0.30693    0.31594
 47 O    -0.00243    0.03142    0.01331
 48 O    -0.00002   -0.03131    0.11487
 49 Re    0.00001   -0.02255   -2.93216
 50 Re    0.00000    0.02862    1.94217
 51 O     3.38100    0.04205   -0.45195
 52 O    -3.38097    0.04204   -0.45197
 53 O    -0.00023   -0.04331    3.49930
 54 O     0.00005   -0.06767   -3.00141
 55 Re   -0.00034    0.06261   -0.16866
 56 Re    0.00123    0.06804   -0.41925
 57 O     3.42609    0.09217   -0.15015
 58 O    -3.42587    0.09220   -0.14936
 59 O     0.00019   -0.08440    2.61006
 60 O    -0.00024    0.08927   -0.06825
 61 Re    0.00038    0.04266   -0.01373
 62 Re   -0.00371   -0.00096    0.01095
 63 O     0.00786   -0.01005    0.01028
 64 O    -0.00609   -0.00971    0.00986
 65 O    -0.00108    0.07694   -0.15849
 66 O     0.00209    0.01796   -0.02501
 67 Re    0.00785   -0.00751   -0.03506
 68 Re    0.00381    0.23068    0.32532
 69 O    -0.04572   -0.01675    0.00732
 70 O     0.02745    0.00911   -0.01103
 71 O     0.00018    0.00649    0.06315
 72 N    -0.00373   -0.03851   -0.04347
 73 N    -0.02560   -0.07498   -0.02774
 74 O     0.02475   -0.06033    0.01373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479783    1.923747   26.394950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490121    2.503585   27.335260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.481222    4.257943   24.435339    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:10:35  -3.44   +inf  -606.431102    2      1      
iter:   2  06:14:28  -4.07  -3.81  -606.432942    3      1      
iter:   3  06:18:21  -4.44  -3.33  -606.431982    2      1      
iter:   4  06:22:13  -4.78  -3.44  -606.430977    2      1      
iter:   5  06:26:06  -5.08  -4.14  -606.430866    2      1      
iter:   6  06:29:57  -5.19  -4.25  -606.430794    2      1      
iter:   7  06:33:49  -5.48  -4.43  -606.430779    2      1      
iter:   8  06:37:41  -5.85  -4.66  -606.430849    2      1      
iter:   9  06:41:33  -6.12  -4.46  -606.430829    2      1      
iter:  10  06:45:26  -6.65  -4.51  -606.430862    2      1      
iter:  11  06:49:18  -7.11  -4.69  -606.430842    2      1      
iter:  12  06:53:07  -7.43  -4.79  -606.430844    2      1      

Converged after 12 iterations.

Dipole moment: (-56.483893, -36.844579, -0.221105) |e|*Ang

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

Kinetic:       +571.327986
Potential:     -663.162267
External:        +0.000000
XC:            -540.411978
Entropy (-ST):   -1.675537
Local:          +26.653184
--------------------------
Free energy:   -607.268612
Extrapolated:  -606.430844

Fermi level: -5.36891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41269    0.13505
  0   307     -5.40337    0.13007
  0   308     -5.39947    0.12796
  0   309     -5.36642    0.10973

  1   306     -5.58168    0.39714
  1   307     -5.54025    0.37657
  1   308     -5.48934    0.34191
  1   309     -5.46271    0.31942



Forces in eV/Ang:
  0 O    -0.00006    0.01008    0.07418
  1 Re    0.00016    0.12419   -2.93020
  2 Re    0.00005   -0.02654    1.93963
  3 O     3.38205    0.00178   -0.48985
  4 O    -3.38210    0.00176   -0.48988
  5 O    -0.00023   -0.10381    3.49195
  6 O     0.00010    0.10546   -3.00642
  7 Re   -0.00053   -0.04427   -0.25916
  8 Re    0.00060    0.28178   -1.12233
  9 O     3.44359   -0.06578   -0.16003
 10 O    -3.44314   -0.06560   -0.15892
 11 O     0.00039    0.22304    2.73776
 12 O    -0.00112    0.02373    0.20735
 13 Re    0.00370   -0.43285    0.18341
 14 Re   -0.00489   -0.00148    0.02037
 15 O    -0.03518    0.00371    0.02803
 16 O     0.03857    0.00354    0.02674
 17 O    -0.00074   -0.12784    0.98655
 18 O     0.00272   -0.00126   -0.04906
 19 Re   -0.00153   -0.05379   -0.08208
 20 Re    0.00339   -0.18699   -2.57915
 21 O    -0.07517    0.27369    0.39176
 22 O     0.07767    0.27986    0.39131
 23 O    -0.00202   -0.01560    0.05676
 24 O     0.00001    0.01798    0.12211
 25 Re    0.00011   -0.07183   -2.98115
 26 Re   -0.00009   -0.00334    2.04588
 27 O     3.38670   -0.04305   -0.45076
 28 O    -3.38670   -0.04301   -0.45083
 29 O    -0.00015    0.07918    3.42351
 30 O     0.00013   -0.02825   -3.05064
 31 Re   -0.00044   -0.03672   -0.22318
 32 Re    0.00068   -0.23501   -1.09595
 33 O     3.57367   -0.03728   -0.26891
 34 O    -3.57335   -0.03751   -0.26812
 35 O     0.00058   -0.03402    2.89843
 36 O    -0.00040   -0.15405    0.21180
 37 Re    0.00233    0.52559   -0.46635
 38 Re   -0.00490   -0.03279    0.00647
 39 O    -0.02021   -0.00824    0.03023
 40 O     0.02278   -0.00806    0.02849
 41 O     0.00434   -0.05361    0.08075
 42 O     0.00214   -0.01185   -0.00626
 43 Re    0.00625   -0.01282   -0.09816
 44 Re   -0.00158    0.13843   -0.02270
 45 O    -0.26558   -0.29018    0.32292
 46 O     0.26472   -0.30779    0.31607
 47 O    -0.00309    0.03118    0.01335
 48 O    -0.00002   -0.03138    0.11531
 49 Re    0.00003   -0.02253   -2.93235
 50 Re    0.00000    0.02866    1.93958
 51 O     3.38109    0.04205   -0.45212
 52 O    -3.38106    0.04203   -0.45214
 53 O    -0.00024   -0.04314    3.49827
 54 O     0.00006   -0.06776   -3.00222
 55 Re   -0.00036    0.06247   -0.16818
 56 Re    0.00123    0.06796   -0.41922
 57 O     3.42610    0.09214   -0.14961
 58 O    -3.42588    0.09219   -0.14883
 59 O     0.00019   -0.08452    2.61049
 60 O    -0.00018    0.08929   -0.06850
 61 Re   -0.00006    0.04289   -0.01340
 62 Re   -0.00367   -0.00103    0.01084
 63 O     0.00787   -0.00981    0.01078
 64 O    -0.00607   -0.00952    0.01040
 65 O    -0.00104    0.07710   -0.15795
 66 O     0.00207    0.01830   -0.02438
 67 Re    0.00885   -0.00720   -0.03519
 68 Re    0.00278    0.23109    0.32456
 69 O    -0.04521   -0.01712    0.00690
 70 O     0.02566    0.01174   -0.01505
 71 O    -0.00010    0.00642    0.06313
 72 N    -0.01804   -0.04007    0.00021
 73 N    -0.04124   -0.07986   -0.05728
 74 O     0.02910   -0.05959    0.02711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479453    1.917453   26.401037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.493526    2.508802   27.334403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.479727    4.259346   24.435016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:48  -3.37   +inf  -606.434413    3      1      
iter:   2  07:46:41  -3.72  -3.22  -606.630470    3      1      
iter:   3  07:50:32  -4.00  -2.37  -606.431114    3      1      
iter:   4  07:54:25  -4.52  -3.94  -606.430917    2      1      
iter:   5  07:58:05  -4.83  -4.04  -606.430910    2      1      
iter:   6  08:01:40  -5.03  -4.28  -606.430868    2      1      
iter:   7  08:05:16  -5.41  -4.44  -606.430953    2      1      
iter:   8  08:08:52  -5.85  -4.63  -606.430971    2      1      
iter:   9  08:12:29  -5.95  -4.15  -606.431037    2      1      
iter:  10  08:16:18  -6.32  -4.08  -606.430925    2      1      
iter:  11  08:20:11  -6.72  -4.43  -606.430982    2      1      
iter:  12  08:24:03  -6.96  -4.54  -606.430936    2      1      
iter:  13  08:27:55  -7.26  -4.89  -606.430941    2      1      
iter:  14  08:31:38  -7.54  -4.91  -606.430934    2      1      

Converged after 14 iterations.

Dipole moment: (-56.483753, -36.844651, -0.221746) |e|*Ang

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

Kinetic:       +571.299687
Potential:     -663.141591
External:        +0.000000
XC:            -540.404505
Entropy (-ST):   -1.675552
Local:          +26.653252
--------------------------
Free energy:   -607.268710
Extrapolated:  -606.430934

Fermi level: -5.36920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41303    0.13508
  0   307     -5.40353    0.13000
  0   308     -5.39982    0.12799
  0   309     -5.36655    0.10964

  1   306     -5.58215    0.39722
  1   307     -5.54066    0.37663
  1   308     -5.48952    0.34182
  1   309     -5.46298    0.31940



Forces in eV/Ang:
  0 O    -0.00005    0.01011    0.07414
  1 Re    0.00015    0.12421   -2.92972
  2 Re    0.00005   -0.02654    1.94038
  3 O     3.38234    0.00178   -0.48974
  4 O    -3.38239    0.00176   -0.48977
  5 O    -0.00023   -0.10379    3.49261
  6 O     0.00011    0.10557   -3.00448
  7 Re   -0.00053   -0.04430   -0.25880
  8 Re    0.00059    0.28186   -1.12239
  9 O     3.44365   -0.06578   -0.15991
 10 O    -3.44319   -0.06560   -0.15880
 11 O     0.00038    0.22299    2.73735
 12 O    -0.00112    0.02347    0.20694
 13 Re    0.00378   -0.43274    0.18305
 14 Re   -0.00489   -0.00135    0.01963
 15 O    -0.03529    0.00367    0.02788
 16 O     0.03866    0.00351    0.02660
 17 O    -0.00070   -0.12660    0.98598
 18 O     0.00266   -0.00146   -0.04926
 19 Re   -0.00162   -0.05413   -0.08214
 20 Re    0.00244   -0.18753   -2.57655
 21 O    -0.07539    0.27385    0.39206
 22 O     0.07814    0.28012    0.39132
 23 O    -0.00229   -0.01521    0.05753
 24 O     0.00001    0.01794    0.12209
 25 Re    0.00011   -0.07187   -2.98064
 26 Re   -0.00009   -0.00335    2.04661
 27 O     3.38701   -0.04308   -0.45066
 28 O    -3.38701   -0.04304   -0.45074
 29 O    -0.00016    0.07918    3.42424
 30 O     0.00013   -0.02829   -3.04865
 31 Re   -0.00046   -0.03673   -0.22284
 32 Re    0.00073   -0.23512   -1.09608
 33 O     3.57371   -0.03728   -0.26880
 34 O    -3.57339   -0.03753   -0.26800
 35 O     0.00060   -0.03403    2.89806
 36 O    -0.00039   -0.15388    0.21112
 37 Re    0.00215    0.52512   -0.46743
 38 Re   -0.00490   -0.03293    0.00517
 39 O    -0.02033   -0.00827    0.03008
 40 O     0.02289   -0.00803    0.02840
 41 O     0.00511   -0.05320    0.08059
 42 O     0.00190   -0.01182   -0.00709
 43 Re    0.00730   -0.01325   -0.09626
 44 Re   -0.00343    0.13695   -0.03011
 45 O    -0.26660   -0.28810    0.32470
 46 O     0.26474   -0.30838    0.31584
 47 O    -0.00352    0.03106    0.01402
 48 O    -0.00003   -0.03136    0.11525
 49 Re    0.00003   -0.02254   -2.93186
 50 Re    0.00001    0.02867    1.94036
 51 O     3.38140    0.04207   -0.45202
 52 O    -3.38136    0.04205   -0.45204
 53 O    -0.00024   -0.04314    3.49880
 54 O     0.00006   -0.06785   -3.00033
 55 Re   -0.00037    0.06246   -0.16794
 56 Re    0.00122    0.06798   -0.41954
 57 O     3.42613    0.09216   -0.14948
 58 O    -3.42591    0.09223   -0.14870
 59 O     0.00019   -0.08445    2.61012
 60 O    -0.00014    0.08965   -0.06941
 61 Re   -0.00042    0.04274   -0.01330
 62 Re   -0.00366   -0.00108    0.00993
 63 O     0.00789   -0.00975    0.01058
 64 O    -0.00607   -0.00953    0.01027
 65 O    -0.00097    0.07773   -0.15771
 66 O     0.00199    0.01855   -0.02434
 67 Re    0.00974   -0.00711   -0.03384
 68 Re    0.00195    0.22981    0.32340
 69 O    -0.04529   -0.01741    0.00695
 70 O     0.02447    0.01439   -0.01778
 71 O    -0.00030    0.00625    0.06317
 72 N     0.00023   -0.02699    0.07003
 73 N    -0.04373   -0.10324   -0.07097
 74 O     0.03977   -0.06507    0.03805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480427    1.918445   26.404179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.491820    2.507443   27.338629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.480772    4.257788   24.435390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:10:49  -3.95   +inf  -606.488766    2      1      
iter:   2  09:14:24  -2.80  -2.65  -609.355568    3      1      
iter:   3  09:18:00  -3.13  -1.80  -606.432311    3      1      
iter:   4  09:21:53  -3.90  -3.43  -606.432496    3      1      
iter:   5  09:25:45  -4.32  -3.60  -606.431444    2      1      
iter:   6  09:29:36  -4.70  -4.07  -606.431336    2      1      
iter:   7  09:33:29  -4.99  -4.31  -606.431249    2      1      
iter:   8  09:37:21  -5.34  -4.42  -606.431153    2      1      
iter:   9  09:41:13  -5.61  -4.63  -606.431183    2      1      
iter:  10  09:45:04  -6.01  -4.28  -606.431145    2      1      
iter:  11  09:48:47  -6.21  -4.57  -606.431113    2      1      
iter:  12  09:52:30  -6.43  -4.59  -606.431156    2      1      
iter:  13  09:56:14  -6.63  -4.56  -606.431131    2      1      
iter:  14  09:59:57  -6.91  -4.91  -606.431128    2      1      
iter:  15  10:03:39  -6.96  -4.83  -606.431151    2      1      
iter:  16  10:07:22  -7.35  -4.56  -606.431131    2      1      
iter:  17  10:11:01  -7.44  -4.95  -606.431122    2      1      

Converged after 17 iterations.

Dipole moment: (-56.483799, -36.844380, -0.221684) |e|*Ang

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

Kinetic:       +571.336529
Potential:     -663.170006
External:        +0.000000
XC:            -540.413500
Entropy (-ST):   -1.675609
Local:          +26.653660
--------------------------
Free energy:   -607.268926
Extrapolated:  -606.431122

Fermi level: -5.36936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41304    0.13500
  0   307     -5.40395    0.13014
  0   308     -5.39982    0.12790
  0   309     -5.36702    0.10981

  1   306     -5.58200    0.39708
  1   307     -5.54061    0.37652
  1   308     -5.48988    0.34198
  1   309     -5.46315    0.31941



Forces in eV/Ang:
  0 O    -0.00006    0.01012    0.07458
  1 Re    0.00016    0.12410   -2.92996
  2 Re    0.00005   -0.02651    1.93975
  3 O     3.38179    0.00178   -0.49003
  4 O    -3.38184    0.00176   -0.49006
  5 O    -0.00023   -0.10385    3.49216
  6 O     0.00009    0.10551   -3.00642
  7 Re   -0.00053   -0.04435   -0.25916
  8 Re    0.00060    0.28159   -1.12254
  9 O     3.44360   -0.06582   -0.15971
 10 O    -3.44315   -0.06564   -0.15860
 11 O     0.00039    0.22296    2.73713
 12 O    -0.00111    0.02382    0.20711
 13 Re    0.00371   -0.43312    0.18334
 14 Re   -0.00489   -0.00175    0.01966
 15 O    -0.03535    0.00376    0.02802
 16 O     0.03874    0.00359    0.02674
 17 O    -0.00068   -0.12766    0.98439
 18 O     0.00270   -0.00104   -0.04973
 19 Re   -0.00154   -0.05404   -0.08187
 20 Re    0.00312   -0.18871   -2.58409
 21 O    -0.07562    0.27343    0.39191
 22 O     0.07813    0.27963    0.39151
 23 O    -0.00195   -0.01600    0.05619
 24 O     0.00001    0.01793    0.12259
 25 Re    0.00011   -0.07195   -2.98096
 26 Re   -0.00009   -0.00336    2.04605
 27 O     3.38644   -0.04307   -0.45094
 28 O    -3.38644   -0.04303   -0.45102
 29 O    -0.00015    0.07920    3.42363
 30 O     0.00013   -0.02823   -3.05056
 31 Re   -0.00044   -0.03673   -0.22325
 32 Re    0.00068   -0.23490   -1.09609
 33 O     3.57359   -0.03727   -0.26860
 34 O    -3.57327   -0.03751   -0.26780
 35 O     0.00059   -0.03407    2.89780
 36 O    -0.00038   -0.15452    0.21154
 37 Re    0.00229    0.52607   -0.46772
 38 Re   -0.00491   -0.03285    0.00575
 39 O    -0.02015   -0.00822    0.03039
 40 O     0.02272   -0.00802    0.02868
 41 O     0.00426   -0.05384    0.08060
 42 O     0.00205   -0.01178   -0.00655
 43 Re    0.00677   -0.01261   -0.09880
 44 Re   -0.00567    0.14338   -0.01937
 45 O    -0.26543   -0.29009    0.32204
 46 O     0.26449   -0.30793    0.31546
 47 O    -0.00242    0.03148    0.01287
 48 O    -0.00002   -0.03134    0.11568
 49 Re    0.00003   -0.02233   -2.93212
 50 Re    0.00000    0.02866    1.93970
 51 O     3.38084    0.04206   -0.45229
 52 O    -3.38081    0.04204   -0.45232
 53 O    -0.00024   -0.04313    3.49848
 54 O     0.00006   -0.06785   -3.00225
 55 Re   -0.00036    0.06254   -0.16827
 56 Re    0.00122    0.06800   -0.41941
 57 O     3.42606    0.09218   -0.14931
 58 O    -3.42584    0.09224   -0.14853
 59 O     0.00019   -0.08439    2.60986
 60 O    -0.00016    0.08946   -0.06900
 61 Re   -0.00013    0.04279   -0.01381
 62 Re   -0.00367   -0.00070    0.01026
 63 O     0.00784   -0.00989    0.01102
 64 O    -0.00603   -0.00962    0.01067
 65 O    -0.00098    0.07671   -0.15921
 66 O     0.00202    0.01790   -0.02486
 67 Re    0.00939   -0.00728   -0.03477
 68 Re    0.00256    0.23157    0.32556
 69 O    -0.04564   -0.01766    0.00756
 70 O     0.02608    0.01143   -0.01435
 71 O    -0.00001    0.00655    0.06255
 72 N     0.02379   -0.08020    0.04324
 73 N    -0.00848   -0.04631   -0.05018
 74 O     0.02779   -0.05415    0.02242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
            O    N                 
                   O               
          ORe       Re             
        O       O  Re  O           
         Re O O     O O            
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485613    1.917359   26.430985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485555    2.503788   27.364438    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484790    4.252248   24.437106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:34  -2.50   +inf  -606.475422    3      1      
iter:   2  10:23:12  -2.86  -2.71  -608.247704    4      1      
iter:   3  10:27:02  -3.23  -1.89  -606.443718    3      1      
iter:   4  10:30:54  -3.79  -2.95  -606.435857    3      1      
iter:   5  10:34:47  -4.31  -3.51  -606.433881    3      1      
iter:   6  10:38:39  -4.25  -3.74  -606.432666    3      1      
iter:   7  10:42:32  -4.75  -3.73  -606.432496    2      1      
iter:   8  10:46:24  -5.12  -3.90  -606.432453    2      1      
iter:   9  10:50:16  -4.90  -3.98  -606.434818    2      1      
iter:  10  10:54:09  -5.45  -3.29  -606.432365    2      1      
iter:  11  10:58:00  -5.64  -3.80  -606.432365    2      1      
iter:  12  11:01:53  -5.89  -4.00  -606.432117    2      1      
iter:  13  11:05:46  -6.19  -4.18  -606.432132    2      1      
iter:  14  11:09:38  -6.39  -4.31  -606.432139    2      1      
iter:  15  11:13:31  -6.54  -4.49  -606.432195    2      1      
iter:  16  11:17:12  -6.76  -4.05  -606.432190    2      1      
iter:  17  11:20:48  -6.78  -4.09  -606.432228    2      1      
iter:  18  11:24:23  -6.92  -4.37  -606.432158    2      1      
iter:  19  11:27:54  -7.20  -4.52  -606.432185    2      1      
iter:  20  11:31:26  -7.25  -4.62  -606.432186    2      1      
iter:  21  11:35:10  -7.31  -4.83  -606.432187    2      1      
iter:  22  11:38:49  -7.39  -4.39  -606.432193    2      1      
iter:  23  11:42:27  -7.38  -4.49  -606.432201    2      1      
iter:  24  11:46:05  -7.55  -4.72  -606.432172    2      1      

Converged after 24 iterations.

Dipole moment: (-56.484185, -36.844066, -0.224253) |e|*Ang

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

Kinetic:       +571.458112
Potential:     -663.252771
External:        +0.000000
XC:            -540.453406
Entropy (-ST):   -1.675894
Local:          +26.653840
--------------------------
Free energy:   -607.270119
Extrapolated:  -606.432172

Fermi level: -5.37190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41558    0.13500
  0   307     -5.40629    0.13003
  0   308     -5.40239    0.12792
  0   309     -5.36933    0.10968

  1   306     -5.58478    0.39718
  1   307     -5.54323    0.37656
  1   308     -5.49233    0.34190
  1   309     -5.46570    0.31941



Forces in eV/Ang:
  0 O    -0.00007    0.01011    0.07362
  1 Re    0.00018    0.12430   -2.93004
  2 Re    0.00005   -0.02650    1.93861
  3 O     3.38248    0.00177   -0.49006
  4 O    -3.38254    0.00175   -0.49009
  5 O    -0.00023   -0.10360    3.49271
  6 O     0.00007    0.10543   -3.00508
  7 Re   -0.00051   -0.04425   -0.25873
  8 Re    0.00062    0.28146   -1.12161
  9 O     3.44344   -0.06584   -0.15987
 10 O    -3.44302   -0.06566   -0.15878
 11 O     0.00039    0.22300    2.73719
 12 O    -0.00110    0.02296    0.20669
 13 Re    0.00353   -0.43253    0.18346
 14 Re   -0.00494   -0.00142    0.01886
 15 O    -0.03540    0.00378    0.02736
 16 O     0.03882    0.00358    0.02610
 17 O    -0.00101   -0.12776    0.98106
 18 O     0.00285   -0.00080   -0.04973
 19 Re   -0.00172   -0.05428   -0.07844
 20 Re    0.00660   -0.18883   -2.58174
 21 O    -0.07527    0.27362    0.39353
 22 O     0.07704    0.27946    0.39359
 23 O    -0.00146   -0.01637    0.05823
 24 O     0.00002    0.01799    0.12182
 25 Re    0.00009   -0.07230   -2.98104
 26 Re   -0.00009   -0.00338    2.04494
 27 O     3.38715   -0.04305   -0.45101
 28 O    -3.38713   -0.04301   -0.45108
 29 O    -0.00012    0.07925    3.42383
 30 O     0.00014   -0.02819   -3.04937
 31 Re   -0.00041   -0.03675   -0.22272
 32 Re    0.00055   -0.23497   -1.09500
 33 O     3.57330   -0.03734   -0.26870
 34 O    -3.57298   -0.03751   -0.26792
 35 O     0.00056   -0.03407    2.89776
 36 O    -0.00042   -0.15436    0.21165
 37 Re    0.00282    0.52807   -0.46735
 38 Re   -0.00498   -0.03290    0.00557
 39 O    -0.02012   -0.00828    0.02944
 40 O     0.02275   -0.00821    0.02758
 41 O     0.00254   -0.05633    0.08191
 42 O     0.00257   -0.01208   -0.00746
 43 Re    0.00311   -0.01117   -0.09432
 44 Re    0.00135    0.14440    0.03652
 45 O    -0.26313   -0.29604    0.31821
 46 O     0.26457   -0.30768    0.31613
 47 O    -0.00243    0.03101    0.01433
 48 O    -0.00002   -0.03137    0.11483
 49 Re    0.00000   -0.02215   -2.93220
 50 Re    0.00000    0.02866    1.93863
 51 O     3.38155    0.04205   -0.45235
 52 O    -3.38152    0.04204   -0.45237
 53 O    -0.00023   -0.04347    3.49906
 54 O     0.00005   -0.06784   -3.00103
 55 Re   -0.00033    0.06251   -0.16792
 56 Re    0.00125    0.06827   -0.41846
 57 O     3.42572    0.09225   -0.14942
 58 O    -3.42550    0.09225   -0.14863
 59 O     0.00019   -0.08435    2.60977
 60 O    -0.00030    0.08949   -0.06947
 61 Re    0.00090    0.04312   -0.01597
 62 Re   -0.00372   -0.00103    0.00988
 63 O     0.00788   -0.00991    0.01033
 64 O    -0.00611   -0.00948    0.00978
 65 O    -0.00122    0.07629   -0.15859
 66 O     0.00221    0.01783   -0.02529
 67 Re    0.00620   -0.00775   -0.03327
 68 Re    0.00506    0.23368    0.33168
 69 O    -0.04656   -0.01834    0.00955
 70 O     0.03025    0.00394   -0.00603
 71 O     0.00020    0.00747    0.06499
 72 N    -0.00358   -0.23448   -0.20454
 73 N     0.00696    0.11195    0.36431
 74 O     0.00043   -0.03576   -0.03114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485494    1.915950   26.427118    ( 0.0000,  0.0000,  0.0000)
  73 N      3.486164    2.506372   27.361568    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484789    4.250778   24.436873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:08  -3.94   +inf  -606.463411    3      1      
iter:   2  11:59:00  -3.09  -2.79  -608.033162    3      1      
iter:   3  12:02:52  -3.41  -1.93  -606.433559    3      1      
iter:   4  12:06:45  -4.15  -3.61  -606.432790    2      1      
iter:   5  12:10:37  -4.63  -3.76  -606.432844    2      1      
iter:   6  12:14:29  -4.92  -3.87  -606.432419    2      1      
iter:   7  12:18:22  -5.22  -4.12  -606.432384    2      1      
iter:   8  12:22:14  -5.15  -4.06  -606.432954    2      1      
iter:   9  12:26:06  -5.70  -3.61  -606.432353    2      1      
iter:  10  12:29:47  -5.79  -3.90  -606.432126    2      1      
iter:  11  12:33:22  -5.96  -4.07  -606.432224    2      1      
iter:  12  12:36:59  -6.28  -4.09  -606.432137    2      1      
iter:  13  12:40:45  -6.43  -4.44  -606.432132    2      1      
iter:  14  12:44:38  -6.61  -4.43  -606.432177    2      1      
iter:  15  12:48:31  -7.02  -4.24  -606.432127    2      1      
iter:  16  12:52:25  -6.96  -4.48  -606.432110    2      1      
iter:  17  12:56:17  -7.27  -4.52  -606.432142    2      1      
iter:  18  13:00:08  -7.18  -4.58  -606.432122    2      1      
iter:  19  13:04:02  -7.09  -4.69  -606.432115    2      1      
iter:  20  13:07:46  -7.44  -4.87  -606.432120    2      1      

Converged after 20 iterations.

Dipole moment: (-56.484122, -36.843339, -0.223708) |e|*Ang

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

Kinetic:       +571.136817
Potential:     -663.013652
External:        +0.000000
XC:            -540.371234
Entropy (-ST):   -1.675837
Local:          +26.653868
--------------------------
Free energy:   -607.270039
Extrapolated:  -606.432120

Fermi level: -5.37175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41540    0.13498
  0   307     -5.40641    0.13018
  0   308     -5.40220    0.12790
  0   309     -5.36942    0.10982

  1   306     -5.58426    0.39703
  1   307     -5.54290    0.37646
  1   308     -5.49236    0.34205
  1   309     -5.46557    0.31944



Forces in eV/Ang:
  0 O    -0.00007    0.01015    0.07476
  1 Re    0.00018    0.12427   -2.93071
  2 Re    0.00005   -0.02649    1.93957
  3 O     3.38183    0.00177   -0.48982
  4 O    -3.38189    0.00175   -0.48985
  5 O    -0.00023   -0.10359    3.49105
  6 O     0.00007    0.10530   -3.00829
  7 Re   -0.00051   -0.04430   -0.25950
  8 Re    0.00062    0.28131   -1.12259
  9 O     3.44385   -0.06580   -0.16002
 10 O    -3.44343   -0.06562   -0.15892
 11 O     0.00039    0.22317    2.73776
 12 O    -0.00110    0.02302    0.20679
 13 Re    0.00353   -0.43295    0.18467
 14 Re   -0.00495   -0.00176    0.01936
 15 O    -0.03544    0.00386    0.02826
 16 O     0.03887    0.00367    0.02700
 17 O    -0.00093   -0.12887    0.98341
 18 O     0.00283   -0.00070   -0.04844
 19 Re   -0.00165   -0.05385   -0.08313
 20 Re    0.00651   -0.18770   -2.58938
 21 O    -0.07498    0.27420    0.38823
 22 O     0.07671    0.28006    0.38849
 23 O    -0.00133   -0.01622    0.05448
 24 O     0.00002    0.01802    0.12296
 25 Re    0.00009   -0.07235   -2.98174
 26 Re   -0.00009   -0.00338    2.04588
 27 O     3.38649   -0.04305   -0.45076
 28 O    -3.38648   -0.04301   -0.45082
 29 O    -0.00012    0.07920    3.42207
 30 O     0.00014   -0.02822   -3.05261
 31 Re   -0.00041   -0.03670   -0.22347
 32 Re    0.00055   -0.23485   -1.09584
 33 O     3.57364   -0.03731   -0.26884
 34 O    -3.57333   -0.03749   -0.26806
 35 O     0.00056   -0.03408    2.89810
 36 O    -0.00041   -0.15451    0.21155
 37 Re    0.00284    0.52810   -0.46661
 38 Re   -0.00499   -0.03289    0.00613
 39 O    -0.01985   -0.00831    0.03042
 40 O     0.02248   -0.00825    0.02858
 41 O     0.00306   -0.05712    0.08147
 42 O     0.00261   -0.01214   -0.00579
 43 Re    0.00336   -0.01177   -0.09906
 44 Re    0.00098    0.14308    0.01360
 45 O    -0.26314   -0.29711    0.31233
 46 O     0.26442   -0.30852    0.31123
 47 O    -0.00195    0.03160    0.01064
 48 O    -0.00002   -0.03144    0.11595
 49 Re    0.00000   -0.02208   -2.93290
 50 Re    0.00000    0.02866    1.93958
 51 O     3.38089    0.04205   -0.45210
 52 O    -3.38086    0.04203   -0.45212
 53 O    -0.00023   -0.04343    3.49742
 54 O     0.00005   -0.06772   -3.00421
 55 Re   -0.00033    0.06251   -0.16858
 56 Re    0.00125    0.06822   -0.41911
 57 O     3.42615    0.09218   -0.14957
 58 O    -3.42593    0.09218   -0.14878
 59 O     0.00019   -0.08454    2.61025
 60 O    -0.00031    0.08914   -0.06911
 61 Re    0.00091    0.04378   -0.01602
 62 Re   -0.00373   -0.00072    0.01042
 63 O     0.00788   -0.00996    0.01128
 64 O    -0.00612   -0.00953    0.01074
 65 O    -0.00119    0.07568   -0.15780
 66 O     0.00219    0.01781   -0.02425
 67 Re    0.00645   -0.00742   -0.03690
 68 Re    0.00502    0.23581    0.32493
 69 O    -0.04777   -0.01977    0.00830
 70 O     0.03135    0.00230   -0.00624
 71 O     0.00038    0.00651    0.06179
 72 N     0.00533   -0.03964    0.10955
 73 N     0.00083   -0.14794   -0.01437
 74 O     0.00674   -0.03016   -0.00633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485094    1.915513   26.426698    ( 0.0000,  0.0000,  0.0000)
  73 N      3.486384    2.506481   27.360946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484897    4.249977   24.436758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:16:49  -4.59   +inf  -606.484432    2      1      
iter:   2  13:20:42  -2.87  -2.66  -609.232880    3      1      
iter:   3  13:24:34  -3.15  -1.81  -606.435146    3      1      
iter:   4  13:28:27  -3.91  -3.35  -606.432865    3      1      
iter:   5  13:32:15  -4.35  -3.67  -606.432506    2      1      
iter:   6  13:35:50  -4.76  -4.15  -606.432391    2      1      
iter:   7  13:39:28  -5.04  -4.37  -606.432235    2      1      
iter:   8  13:43:18  -5.35  -4.61  -606.432167    2      1      
iter:   9  13:47:10  -5.65  -4.78  -606.432157    2      1      
iter:  10  13:51:03  -5.98  -4.69  -606.432143    2      1      
iter:  11  13:54:56  -6.23  -4.62  -606.432148    2      1      
iter:  12  13:58:46  -6.48  -4.84  -606.432130    2      1      
iter:  13  14:02:29  -6.68  -4.83  -606.432131    2      1      
iter:  14  14:06:10  -6.90  -4.89  -606.432120    2      1      
iter:  15  14:09:49  -7.12  -5.13  -606.432114    2      1      
iter:  16  14:13:27  -7.41  -5.33  -606.432115    2      1      

Converged after 16 iterations.

Dipole moment: (-56.484186, -36.842686, -0.224511) |e|*Ang

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

Kinetic:       +571.144615
Potential:     -663.023223
External:        +0.000000
XC:            -540.369808
Entropy (-ST):   -1.675812
Local:          +26.654207
--------------------------
Free energy:   -607.270021
Extrapolated:  -606.432115

Fermi level: -5.37241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41609    0.13499
  0   307     -5.40697    0.13012
  0   308     -5.40290    0.12792
  0   309     -5.36998    0.10976

  1   306     -5.58504    0.39708
  1   307     -5.54363    0.37650
  1   308     -5.49295    0.34199
  1   309     -5.46623    0.31944



Forces in eV/Ang:
  0 O    -0.00007    0.01008    0.07434
  1 Re    0.00018    0.12435   -2.93068
  2 Re    0.00005   -0.02650    1.93899
  3 O     3.38160    0.00177   -0.49001
  4 O    -3.38166    0.00175   -0.49004
  5 O    -0.00023   -0.10353    3.49163
  6 O     0.00007    0.10529   -3.00772
  7 Re   -0.00051   -0.04425   -0.25990
  8 Re    0.00062    0.28137   -1.12258
  9 O     3.44369   -0.06583   -0.16035
 10 O    -3.44327   -0.06565   -0.15926
 11 O     0.00039    0.22306    2.73774
 12 O    -0.00110    0.02275    0.20714
 13 Re    0.00353   -0.43272    0.18420
 14 Re   -0.00495   -0.00177    0.01958
 15 O    -0.03542    0.00389    0.02784
 16 O     0.03885    0.00370    0.02658
 17 O    -0.00091   -0.12871    0.98299
 18 O     0.00283   -0.00087   -0.04885
 19 Re   -0.00165   -0.05378   -0.08082
 20 Re    0.00651   -0.18924   -2.58599
 21 O    -0.07513    0.27400    0.39104
 22 O     0.07685    0.27986    0.39133
 23 O    -0.00134   -0.01623    0.05480
 24 O     0.00002    0.01804    0.12257
 25 Re    0.00009   -0.07239   -2.98173
 26 Re   -0.00009   -0.00337    2.04533
 27 O     3.38625   -0.04305   -0.45092
 28 O    -3.38623   -0.04301   -0.45099
 29 O    -0.00012    0.07923    3.42267
 30 O     0.00014   -0.02823   -3.05200
 31 Re   -0.00040   -0.03675   -0.22388
 32 Re    0.00055   -0.23500   -1.09590
 33 O     3.57352   -0.03729   -0.26915
 34 O    -3.57320   -0.03746   -0.26836
 35 O     0.00056   -0.03407    2.89823
 36 O    -0.00041   -0.15435    0.21199
 37 Re    0.00286    0.52860   -0.46591
 38 Re   -0.00499   -0.03283    0.00676
 39 O    -0.01980   -0.00834    0.02998
 40 O     0.02243   -0.00828    0.02813
 41 O     0.00304   -0.05738    0.07975
 42 O     0.00262   -0.01194   -0.00639
 43 Re    0.00329   -0.01136   -0.09670
 44 Re    0.00103    0.14305    0.00867
 45 O    -0.26295   -0.29752    0.31368
 46 O     0.26430   -0.30876    0.31277
 47 O    -0.00190    0.03134    0.01194
 48 O    -0.00002   -0.03138    0.11558
 49 Re    0.00000   -0.02212   -2.93286
 50 Re    0.00000    0.02866    1.93902
 51 O     3.38067    0.04205   -0.45227
 52 O    -3.38063    0.04203   -0.45230
 53 O    -0.00023   -0.04352    3.49804
 54 O     0.00005   -0.06768   -3.00355
 55 Re   -0.00033    0.06255   -0.16906
 56 Re    0.00125    0.06833   -0.41910
 57 O     3.42600    0.09219   -0.14994
 58 O    -3.42578    0.09219   -0.14915
 59 O     0.00019   -0.08443    2.61030
 60 O    -0.00031    0.08927   -0.06870
 61 Re    0.00094    0.04319   -0.01625
 62 Re   -0.00373   -0.00078    0.01086
 63 O     0.00787   -0.00998    0.01089
 64 O    -0.00611   -0.00954    0.01035
 65 O    -0.00120    0.07565   -0.15807
 66 O     0.00219    0.01784   -0.02479
 67 Re    0.00639   -0.00771   -0.03518
 68 Re    0.00509    0.23602    0.32932
 69 O    -0.04836   -0.01999    0.01091
 70 O     0.03204    0.00187   -0.00336
 71 O     0.00040    0.00673    0.06256
 72 N     0.00306   -0.02995    0.11324
 73 N     0.00207   -0.14782   -0.02305
 74 O     0.00618   -0.02149    0.00023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483158    1.913378   26.426076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.487919    2.505341   27.359529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484713    4.248135   24.436088    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:22:27  -4.23   +inf  -606.452340    2      1      
iter:   2  14:26:19  -3.28  -2.87  -607.505236    3      1      
iter:   3  14:29:54  -3.54  -2.01  -606.432767    3      1      
iter:   4  14:33:28  -4.35  -3.92  -606.432658    2      1      
iter:   5  14:37:05  -4.77  -4.26  -606.432478    2      1      
iter:   6  14:40:50  -5.11  -4.13  -606.432519    2      1      
iter:   7  14:44:40  -5.48  -4.36  -606.432383    2      1      
iter:   8  14:48:38  -5.72  -4.69  -606.432388    2      1      
iter:   9  14:52:29  -6.23  -4.29  -606.432412    2      1      
iter:  10  14:56:21  -6.36  -4.28  -606.432361    2      1      
iter:  11  15:00:13  -6.58  -4.76  -606.432339    2      1      
iter:  12  15:04:04  -6.77  -4.66  -606.432357    2      1      
iter:  13  15:07:58  -7.09  -4.81  -606.432333    2      1      
iter:  14  15:11:51  -7.14  -4.91  -606.432329    2      1      
iter:  15  15:15:43  -7.53  -4.63  -606.432347    2      1      

Converged after 15 iterations.

Dipole moment: (-56.484263, -36.842401, -0.223472) |e|*Ang

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

Kinetic:       +571.271218
Potential:     -663.128063
External:        +0.000000
XC:            -540.392310
Entropy (-ST):   -1.675746
Local:          +26.654681
--------------------------
Free energy:   -607.270220
Extrapolated:  -606.432347

Fermi level: -5.37157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41520    0.13497
  0   307     -5.40631    0.13022
  0   308     -5.40200    0.12789
  0   309     -5.36935    0.10988

  1   306     -5.58399    0.39699
  1   307     -5.54266    0.37642
  1   308     -5.49225    0.34210
  1   309     -5.46541    0.31945



Forces in eV/Ang:
  0 O    -0.00007    0.01011    0.07456
  1 Re    0.00018    0.12435   -2.93145
  2 Re    0.00005   -0.02648    1.93905
  3 O     3.38160    0.00177   -0.49030
  4 O    -3.38165    0.00175   -0.49033
  5 O    -0.00023   -0.10350    3.49076
  6 O     0.00007    0.10519   -3.00908
  7 Re   -0.00051   -0.04425   -0.26062
  8 Re    0.00061    0.28117   -1.12319
  9 O     3.44378   -0.06583   -0.16090
 10 O    -3.44336   -0.06565   -0.15980
 11 O     0.00039    0.22310    2.73755
 12 O    -0.00111    0.02257    0.20683
 13 Re    0.00355   -0.43275    0.18379
 14 Re   -0.00495   -0.00194    0.01922
 15 O    -0.03542    0.00393    0.02754
 16 O     0.03885    0.00374    0.02628
 17 O    -0.00089   -0.12902    0.98165
 18 O     0.00282   -0.00046   -0.04939
 19 Re   -0.00172   -0.05377   -0.08053
 20 Re    0.00622   -0.19097   -2.59096
 21 O    -0.07506    0.27379    0.39118
 22 O     0.07687    0.27965    0.39128
 23 O    -0.00169   -0.01632    0.05470
 24 O     0.00002    0.01806    0.12282
 25 Re    0.00009   -0.07248   -2.98255
 26 Re   -0.00009   -0.00337    2.04546
 27 O     3.38625   -0.04304   -0.45122
 28 O    -3.38623   -0.04301   -0.45129
 29 O    -0.00012    0.07925    3.42170
 30 O     0.00014   -0.02819   -3.05347
 31 Re   -0.00041   -0.03680   -0.22458
 32 Re    0.00056   -0.23486   -1.09650
 33 O     3.57356   -0.03729   -0.26971
 34 O    -3.57325   -0.03747   -0.26892
 35 O     0.00056   -0.03408    2.89779
 36 O    -0.00041   -0.15455    0.21185
 37 Re    0.00285    0.52958   -0.46604
 38 Re   -0.00499   -0.03281    0.00665
 39 O    -0.01975   -0.00827    0.02973
 40 O     0.02238   -0.00820    0.02789
 41 O     0.00306   -0.05790    0.07914
 42 O     0.00259   -0.01219   -0.00582
 43 Re    0.00333   -0.01081   -0.09831
 44 Re    0.00131    0.14111   -0.03151
 45 O    -0.26265   -0.29889    0.31148
 46 O     0.26391   -0.31048    0.30993
 47 O    -0.00211    0.03159    0.01221
 48 O    -0.00002   -0.03142    0.11584
 49 Re    0.00000   -0.02201   -2.93363
 50 Re    0.00000    0.02865    1.93910
 51 O     3.38066    0.04205   -0.45257
 52 O    -3.38063    0.04203   -0.45259
 53 O    -0.00023   -0.04358    3.49732
 54 O     0.00005   -0.06763   -3.00494
 55 Re   -0.00033    0.06262   -0.16978
 56 Re    0.00125    0.06836   -0.41971
 57 O     3.42609    0.09218   -0.15055
 58 O    -3.42588    0.09219   -0.14976
 59 O     0.00019   -0.08446    2.61001
 60 O    -0.00031    0.08934   -0.06888
 61 Re    0.00088    0.04296   -0.01721
 62 Re   -0.00373   -0.00056    0.01070
 63 O     0.00789   -0.01012    0.01066
 64 O    -0.00613   -0.00969    0.01013
 65 O    -0.00119    0.07452   -0.15914
 66 O     0.00219    0.01747   -0.02537
 67 Re    0.00643   -0.00769   -0.03618
 68 Re    0.00501    0.23852    0.32974
 69 O    -0.04946   -0.02133    0.01236
 70 O     0.03299    0.00092   -0.00245
 71 O     0.00029    0.00675    0.06279
 72 N    -0.00554   -0.03417    0.08915
 73 N     0.00412   -0.13189   -0.00391
 74 O     0.00731    0.00371    0.04292

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
            O    N                 
                   O               
          ORe       Re             
        O       O  Re  O           
         Re O O     O O            
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485625    1.912741   26.439933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484976    2.503587   27.373032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486462    4.245884   24.436957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:15  -3.07   +inf  -606.553752    3      1      
iter:   2  15:56:08  -2.49  -2.48  -612.503405    3      1      
iter:   3  16:00:01  -2.82  -1.65  -606.451216    3      1      
iter:   4  16:03:55  -3.45  -2.92  -606.438186    3      1      
iter:   5  16:07:48  -3.93  -3.28  -606.435334    3      1      
iter:   6  16:11:40  -4.30  -3.79  -606.434843    2      1      
iter:   7  16:15:33  -4.61  -3.95  -606.434474    2      1      
iter:   8  16:19:26  -4.82  -4.09  -606.434308    2      1      
iter:   9  16:23:18  -5.33  -4.13  -606.434599    2      1      
iter:  10  16:26:59  -5.52  -3.79  -606.434236    2      1      
iter:  11  16:30:35  -5.65  -4.15  -606.434524    2      1      
iter:  12  16:34:11  -5.91  -3.92  -606.434252    2      1      
iter:  13  16:37:46  -6.05  -4.18  -606.434215    2      1      
iter:  14  16:41:23  -6.29  -4.35  -606.434172    2      1      
iter:  15  16:44:59  -6.71  -4.56  -606.434201    2      1      
iter:  16  16:48:41  -6.77  -4.43  -606.434160    2      1      
iter:  17  16:52:23  -6.75  -4.66  -606.434226    2      1      
iter:  18  16:56:01  -7.05  -4.36  -606.434179    2      1      
iter:  19  16:59:40  -7.21  -4.50  -606.434198    2      1      
iter:  20  17:03:18  -7.26  -4.93  -606.434197    2      1      
iter:  21  17:06:56  -7.61  -4.75  -606.434217    2      1      

Converged after 21 iterations.

Dipole moment: (-56.484329, -36.842580, -0.224912) |e|*Ang

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

Kinetic:       +571.280327
Potential:     -663.125581
External:        +0.000000
XC:            -540.402163
Entropy (-ST):   -1.675887
Local:          +26.651143
--------------------------
Free energy:   -607.272160
Extrapolated:  -606.434217

Fermi level: -5.37285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41653    0.13500
  0   307     -5.40739    0.13011
  0   308     -5.40338    0.12794
  0   309     -5.37035    0.10972

  1   306     -5.58550    0.39709
  1   307     -5.54409    0.37651
  1   308     -5.49338    0.34198
  1   309     -5.46668    0.31945



Forces in eV/Ang:
  0 O    -0.00008    0.01011    0.07417
  1 Re    0.00019    0.12451   -2.93189
  2 Re    0.00005   -0.02650    1.93696
  3 O     3.38214    0.00176   -0.49162
  4 O    -3.38220    0.00174   -0.49165
  5 O    -0.00023   -0.10346    3.49118
  6 O     0.00006    0.10531   -3.00658
  7 Re   -0.00050   -0.04425   -0.25883
  8 Re    0.00062    0.28127   -1.12278
  9 O     3.44375   -0.06582   -0.16048
 10 O    -3.44335   -0.06563   -0.15938
 11 O     0.00039    0.22296    2.73759
 12 O    -0.00110    0.02222    0.20669
 13 Re    0.00345   -0.43251    0.18461
 14 Re   -0.00496   -0.00169    0.01919
 15 O    -0.03537    0.00390    0.02749
 16 O     0.03881    0.00370    0.02623
 17 O    -0.00097   -0.12845    0.97935
 18 O     0.00290   -0.00075   -0.04865
 19 Re   -0.00165   -0.05439   -0.08020
 20 Re    0.00749   -0.19093   -2.59090
 21 O    -0.07570    0.27391    0.39227
 22 O     0.07719    0.27969    0.39278
 23 O    -0.00114   -0.01647    0.05498
 24 O     0.00002    0.01805    0.12255
 25 Re    0.00008   -0.07263   -2.98296
 26 Re   -0.00009   -0.00339    2.04341
 27 O     3.38680   -0.04304   -0.45254
 28 O    -3.38678   -0.04301   -0.45260
 29 O    -0.00011    0.07932    3.42188
 30 O     0.00014   -0.02821   -3.05085
 31 Re   -0.00039   -0.03672   -0.22287
 32 Re    0.00050   -0.23505   -1.09597
 33 O     3.57342   -0.03733   -0.26933
 34 O    -3.57311   -0.03749   -0.26855
 35 O     0.00055   -0.03407    2.89806
 36 O    -0.00042   -0.15433    0.21188
 37 Re    0.00307    0.53025   -0.46546
 38 Re   -0.00501   -0.03283    0.00608
 39 O    -0.01963   -0.00826    0.02961
 40 O     0.02229   -0.00825    0.02770
 41 O     0.00220   -0.05897    0.07923
 42 O     0.00281   -0.01244   -0.00577
 43 Re    0.00200   -0.01124   -0.09559
 44 Re    0.00267    0.14120    0.00484
 45 O    -0.26147   -0.30143    0.31107
 46 O     0.26390   -0.31014    0.31213
 47 O    -0.00170    0.03126    0.01208
 48 O    -0.00001   -0.03140    0.11557
 49 Re   -0.00001   -0.02202   -2.93409
 50 Re    0.00000    0.02868    1.93706
 51 O     3.38123    0.04206   -0.45389
 52 O    -3.38119    0.04204   -0.45391
 53 O    -0.00022   -0.04370    3.49755
 54 O     0.00004   -0.06775   -3.00252
 55 Re   -0.00032    0.06253   -0.16807
 56 Re    0.00126    0.06848   -0.41915
 57 O     3.42593    0.09220   -0.15007
 58 O    -3.42571    0.09218   -0.14928
 59 O     0.00020   -0.08428    2.61008
 60 O    -0.00037    0.08938   -0.06921
 61 Re    0.00133    0.04332   -0.01759
 62 Re   -0.00374   -0.00087    0.01049
 63 O     0.00805   -0.01010    0.01060
 64 O    -0.00631   -0.00959    0.00998
 65 O    -0.00129    0.07492   -0.15811
 66 O     0.00226    0.01781   -0.02458
 67 Re    0.00525   -0.00710   -0.03537
 68 Re    0.00602    0.23895    0.33131
 69 O    -0.04944   -0.02109    0.01398
 70 O     0.03448   -0.00200    0.00228
 71 O     0.00050    0.00729    0.06309
 72 N    -0.01528   -0.09022    0.01739
 73 N     0.00385   -0.04623    0.09054
 74 O    -0.00939    0.02934    0.00216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
            O    N                 
                   O               
          ORe       Re             
        O       O  Re  O           
         Re O O     O O            
          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      3.484758    1.391910   17.481799    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484621    0.127635   18.992551    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000428    1.388022   19.024054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.518189    0.031485   18.982333    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451144    0.031433   18.982739    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484790    1.385985   20.560167    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001223    1.425794   20.946051    ( 0.0000,  0.0000,  0.0000)
  19 Re     0.002111   -0.066549   22.633024    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.486457    1.294306   22.590302    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039515   -0.034104   22.506710    ( 0.0000,  0.0000,  0.0000)
  22 O      1.934410   -0.034031   22.510210    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000511    1.357216   23.997535    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484627    4.095476   17.489788    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484692    2.769509   19.125830    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000473    4.100573   19.031521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.520289    2.760275   19.035675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449191    2.760182   19.036381    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484563    4.102483   20.628067    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001226    4.120202   21.079839    ( 0.0000,  0.0000,  0.0000)
  43 Re     0.001871    2.603623   22.532109    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.486425    4.081972   22.738063    ( 0.0000,  0.0000,  0.0000)
  45 O      4.973996    2.696664   22.555351    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999507    2.695787   22.558517    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001505    4.136151   23.671570    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484839    6.837559   17.591812    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484614    5.339632   19.027576    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000383    6.867774   18.991741    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509886    5.459231   19.009799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459463    5.458992   19.010228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484655    6.858881   20.387699    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001308    6.837540   20.922026    ( 0.0000,  0.0000,  0.0000)
  67 Re     0.001744    5.660708   22.505470    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.486459    6.969683   22.274874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.928870    5.570087   22.460205    ( 0.0000,  0.0000,  0.0000)
  70 O      2.044404    5.568577   22.461184    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001742    6.826358   24.064396    ( 0.0000,  0.0000,  0.0000)
  72 N      3.485417    1.911186   26.442957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.485227    2.502512   27.375827    ( 0.0000,  0.0000,  0.0000)
  74 O      3.486212    4.246230   24.436771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:59  -4.37   +inf  -606.440251    2      1      
iter:   2  17:19:51  -3.79  -3.13  -606.732527    3      1      
iter:   3  17:23:44  -4.03  -2.29  -606.436561    3      1      
iter:   4  17:27:37  -4.73  -3.51  -606.434949    3      1      
iter:   5  17:31:28  -5.25  -4.38  -606.434894    2      1      
iter:   6  17:35:03  -5.50  -4.60  -606.434797    2      1      
iter:   7  17:38:39  -5.83  -4.73  -606.434819    2      1      
iter:   8  17:42:15  -6.13  -4.88  -606.434828    2      1      
iter:   9  17:45:52  -6.72  -4.49  -606.434846    2      1      
iter:  10  17:49:44  -6.85  -4.41  -606.434857    2      1      
iter:  11  17:53:37  -7.02  -4.96  -606.434840    2      1      
iter:  12  17:57:30  -7.30  -5.09  -606.434845    2      1      
iter:  13  18:01:23  -7.53  -5.24  -606.434833    2      1      

Converged after 13 iterations.

Dipole moment: (-56.484319, -36.842121, -0.225792) |e|*Ang

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

Kinetic:       +571.327649
Potential:     -663.170322
External:        +0.000000
XC:            -540.404602
Entropy (-ST):   -1.675879
Local:          +26.650381
--------------------------
Free energy:   -607.272772
Extrapolated:  -606.434833

Fermi level: -5.37346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -5.41715    0.13501
  0   307     -5.40792    0.13007
  0   308     -5.40400    0.12794
  0   309     -5.37089    0.10968

  1   306     -5.58619    0.39713
  1   307     -5.54477    0.37655
  1   308     -5.49392    0.34193
  1   309     -5.46727    0.31943


