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

User:   hao@node059.cluster
Date:   Mon Jan 17 09:30:57 2022
Arch:   x86_64
Pid:    24607
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Re as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -10993941.149314

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 151.86 MiB
  Calculator: 1094.60 MiB
    Density: 85.74 MiB
      Arrays: 16.57 MiB
      Localized functions: 62.86 MiB
      Mixer: 6.31 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 4.50 MiB
    Wavefunctions: 993.52 MiB
      Arrays psit_nG: 477.11 MiB
      Eigensolver: 505.24 MiB
      Projections: 1.60 MiB
      Projectors: 9.57 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.215396   24.509807    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.054960   25.098307    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.903676   26.324835    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.587368   24.723211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:09  +0.87   +inf  -672.857024    3      1      
iter:   2  09:36:24  -0.05  -0.98  -651.770883    36     1      
iter:   3  09:38:39  +0.31  -1.03  -626.816568    36     1      
iter:   4  09:40:56  -0.13  -1.22  -632.220411    37     1      
iter:   5  09:43:10  -0.66  -1.25  -625.286163    3      1      
iter:   6  09:45:25  -1.40  -1.26  -608.670938    37     1      
iter:   7  09:47:40  -1.61  -1.43  -608.659825    35     1      
iter:   8  09:49:57  -1.84  -1.43  -607.662203    4      1      
iter:   9  09:52:13  -1.90  -1.48  -608.848099    2      1      
iter:  10  09:54:28  -1.49  -1.49  -609.099428    37     1      
iter:  11  09:56:44  -1.63  -1.61  -608.661898    3      1      
iter:  12  09:59:00  -1.61  -1.77  -611.381450    3      1      
iter:  13  10:01:15  -1.82  -1.71  -610.315489    4      1      
iter:  14  10:03:30  -1.95  -1.82  -608.689872    37     1      
iter:  15  10:05:45  -2.01  -2.08  -608.549122    3      1      
iter:  16  10:08:01  -2.22  -2.16  -608.508482    3      1      
iter:  17  10:10:16  -2.30  -2.22  -608.465033    3      1      
iter:  18  10:12:32  -2.57  -2.29  -608.525614    3      1      
iter:  19  10:14:47  -2.23  -2.25  -612.000984    3      1      
iter:  20  10:17:04  -2.43  -1.76  -608.334676    3      1      
iter:  21  10:19:19  -2.88  -2.61  -608.326602    2      1      
iter:  22  10:21:34  -3.12  -2.67  -608.312005    2      1      
iter:  23  10:23:50  -3.27  -2.86  -608.315139    3      1      
iter:  24  10:26:06  -3.45  -2.88  -608.311214    2      1      
iter:  25  10:28:21  -3.50  -2.97  -608.338140    2      1      
iter:  26  10:30:35  -3.79  -2.77  -608.314438    2      1      
iter:  27  10:32:49  -3.93  -2.94  -608.306895    2      1      
iter:  28  10:35:04  -4.01  -3.28  -608.307121    2      1      
iter:  29  10:37:18  -4.18  -3.35  -608.307083    2      1      
iter:  30  10:39:33  -4.40  -3.39  -608.307509    2      1      
iter:  31  10:41:47  -4.41  -3.38  -608.307929    2      1      
iter:  32  10:44:02  -4.47  -3.41  -608.310892    2      1      
iter:  33  10:46:17  -4.61  -3.10  -608.306645    2      1      
iter:  34  10:48:33  -4.86  -3.69  -608.306486    2      1      
iter:  35  10:50:47  -4.95  -3.80  -608.306327    2      1      
iter:  36  10:53:01  -5.11  -4.02  -608.306374    2      1      
iter:  37  10:55:15  -5.34  -4.09  -608.306345    2      1      
iter:  38  10:57:29  -5.46  -4.10  -608.306251    2      1      
iter:  39  10:59:44  -5.58  -4.12  -608.306761    2      1      
iter:  40  11:01:59  -5.76  -3.85  -608.306325    2      1      
iter:  41  11:04:15  -5.91  -4.33  -608.306325    2      1      
iter:  42  11:06:29  -5.99  -4.34  -608.306335    2      1      
iter:  43  11:08:43  -6.04  -4.47  -608.306284    2      1      
iter:  44  11:10:57  -6.20  -4.49  -608.306296    2      1      
iter:  45  11:13:11  -6.33  -4.62  -608.306388    2      1      
iter:  46  11:15:25  -6.46  -4.45  -608.306272    2      1      
iter:  47  11:17:40  -6.48  -4.57  -608.306285    2      1      
iter:  48  11:19:55  -6.57  -4.74  -608.306289    2      1      
iter:  49  11:22:11  -6.73  -4.84  -608.306286    2      1      
iter:  50  11:24:25  -6.88  -4.84  -608.306302    2      1      
iter:  51  11:26:39  -6.96  -5.07  -608.306325    2      1      
iter:  52  11:28:54  -7.17  -5.07  -608.306288    2      1      
iter:  53  11:31:11  -7.30  -4.96  -608.306306    2      1      
iter:  54  11:33:28  -7.43  -5.32  -608.306308    2      1      

Converged after 54 iterations.

Dipole moment: (-55.732266, -34.482791, -0.831584) |e|*Ang

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

Kinetic:       +566.601349
Potential:     -654.159977
External:        +0.000000
XC:            -547.026975
Entropy (-ST):   -1.701417
Local:          +27.130003
--------------------------
Free energy:   -609.157016
Extrapolated:  -608.306308

Fermi level: -5.94054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97854    0.13197
  0   310     -5.96850    0.12654
  0   311     -5.96756    0.12603
  0   312     -5.93601    0.10859

  1   309     -6.15156    0.39640
  1   310     -6.11998    0.38110
  1   311     -6.04594    0.32957
  1   312     -6.04454    0.32838



Forces in eV/Ang:
  0 O     0.00000   -0.00293    0.09819
  1 Re   -0.00000    0.14211   -2.96727
  2 Re    0.00000   -0.02449    1.95719
  3 O     3.37890    0.00225   -0.49320
  4 O    -3.37890    0.00225   -0.49320
  5 O     0.00000   -0.13480    3.48039
  6 O    -0.00000    0.10653   -3.01822
  7 Re    0.00000   -0.03830   -0.24768
  8 Re   -0.00000    0.31487   -0.98288
  9 O     3.42248   -0.06265   -0.15375
 10 O    -3.42248   -0.06265   -0.15375
 11 O    -0.00000    0.20350    2.71525
 12 O    -0.00000    0.05749    0.09257
 13 Re    0.00000   -0.05531    0.03945
 14 Re    0.00000   -0.01613    0.00428
 15 O     0.01592   -0.00037    0.00633
 16 O    -0.01592   -0.00037    0.00633
 17 O     0.00000   -0.31494    0.25375
 18 O     0.00000    0.00318    0.00353
 19 Re    0.00000   -0.04289    0.14506
 20 Re   -0.00000    0.42531   -0.51175
 21 O     0.02556    0.25788    0.21269
 22 O    -0.02556    0.25788    0.21269
 23 O    -0.00000    0.07597   -0.30582
 24 O    -0.00000    0.01865    0.12946
 25 Re    0.00000   -0.01613   -3.01240
 26 Re    0.00000   -0.00415    2.05865
 27 O     3.38545   -0.04442   -0.45322
 28 O    -3.38545   -0.04442   -0.45322
 29 O    -0.00000    0.08183    3.48689
 30 O     0.00000   -0.02655   -3.05637
 31 Re    0.00000   -0.05502   -0.22427
 32 Re    0.00000   -0.21989   -1.05744
 33 O     3.58376   -0.04442   -0.26194
 34 O    -3.58376   -0.04442   -0.26194
 35 O     0.00000   -0.05006    2.89479
 36 O     0.00000   -0.05214   -0.00576
 37 Re   -0.00000    0.15201    0.03952
 38 Re    0.00000   -0.03050    0.07961
 39 O    -0.03616   -0.02117   -0.03165
 40 O     0.03616   -0.02117   -0.03165
 41 O     0.00000   -0.12780    0.39439
 42 O     0.00000   -0.04998   -0.08210
 43 Re    0.00000   -0.20263    0.19672
 44 Re    0.00000   -0.75607   -0.87174
 45 O     0.33714   -0.45938   -0.33225
 46 O    -0.33714   -0.45938   -0.33225
 47 O    -0.00000    0.02158   -0.05770
 48 O     0.00000   -0.01932    0.15739
 49 Re    0.00000   -0.09171   -2.96250
 50 Re   -0.00000    0.02857    1.95234
 51 O     3.38091    0.04239   -0.45393
 52 O    -3.38091    0.04239   -0.45393
 53 O     0.00000   -0.01572    3.48769
 54 O     0.00000   -0.08224   -3.00975
 55 Re   -0.00000    0.07675   -0.17977
 56 Re   -0.00000    0.00411   -0.43780
 57 O     3.43539    0.09136   -0.14600
 58 O    -3.43539    0.09136   -0.14600
 59 O     0.00000   -0.10300    2.62584
 60 O     0.00000   -0.09697   -0.03542
 61 Re   -0.00000    0.08185    0.15541
 62 Re    0.00000    0.01192   -0.00007
 63 O    -0.02026    0.01633   -0.03291
 64 O     0.02026    0.01633   -0.03291
 65 O    -0.00000    0.15548   -0.01989
 66 O     0.00000   -0.02205   -0.01445
 67 Re   -0.00000    0.17362    0.26532
 68 Re    0.00000   -0.06927    0.48091
 69 O    -0.00293    0.04107    0.13721
 70 O     0.00293    0.04107    0.13721
 71 O     0.00000   -0.05542   -0.20869
 72 N    -0.00000    1.20833    0.10550
 73 N     0.00000   -0.00711   -0.45997
 74 O     0.00000   -0.11772   -0.52524
 75 O     0.00000   -0.05141    0.91615

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.215820   24.509843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.055650   25.099038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.903525   26.324669    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.588249   24.723066    ( 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  11:59:48  -5.01   +inf  -608.307171    2      1      
iter:   2  12:02:02  -5.00  -3.73  -608.318652    2      1      
iter:   3  12:04:15  -5.18  -2.93  -608.307150    2      1      
iter:   4  12:06:29  -5.58  -3.71  -608.306551    2      1      
iter:   5  12:08:43  -6.09  -4.19  -608.306445    2      1      
iter:   6  12:10:59  -6.54  -4.57  -608.306399    2      1      
iter:   7  12:13:15  -6.80  -4.86  -608.306410    2      1      
iter:   8  12:15:29  -6.80  -4.89  -608.306385    2      1      
iter:   9  12:17:43  -7.05  -5.05  -608.306458    2      1      
iter:  10  12:19:57  -7.14  -4.51  -608.306359    2      1      
iter:  11  12:22:12  -7.46  -4.79  -608.306382    2      1      

Converged after 11 iterations.

Dipole moment: (-55.732205, -34.483664, -0.830435) |e|*Ang

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

Kinetic:       +566.645735
Potential:     -654.184833
External:        +0.000000
XC:            -547.038603
Entropy (-ST):   -1.701427
Local:          +27.122033
--------------------------
Free energy:   -609.157095
Extrapolated:  -608.306382

Fermi level: -5.93959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97768    0.13202
  0   310     -5.96751    0.12652
  0   311     -5.96670    0.12608
  0   312     -5.93495    0.10853

  1   309     -6.15065    0.39641
  1   310     -6.11908    0.38112
  1   311     -6.04495    0.32954
  1   312     -6.04359    0.32837



Forces in eV/Ang:
  0 O     0.00000   -0.00292    0.09794
  1 Re   -0.00000    0.14215   -2.96801
  2 Re    0.00000   -0.02449    1.95634
  3 O     3.37890    0.00225   -0.49346
  4 O    -3.37890    0.00225   -0.49346
  5 O     0.00000   -0.13482    3.48000
  6 O    -0.00000    0.10651   -3.01810
  7 Re    0.00000   -0.03830   -0.24764
  8 Re   -0.00000    0.31496   -0.98311
  9 O     3.42245   -0.06266   -0.15384
 10 O    -3.42245   -0.06266   -0.15384
 11 O    -0.00000    0.20352    2.71547
 12 O    -0.00000    0.05737    0.09298
 13 Re    0.00000   -0.05568    0.03956
 14 Re    0.00000   -0.01610    0.00456
 15 O     0.01569   -0.00049    0.00649
 16 O    -0.01569   -0.00049    0.00649
 17 O     0.00000   -0.31444    0.25376
 18 O     0.00000    0.00312    0.00374
 19 Re    0.00000   -0.04265    0.14564
 20 Re   -0.00000    0.42514   -0.51078
 21 O     0.02540    0.25814    0.21343
 22 O    -0.02540    0.25814    0.21343
 23 O    -0.00000    0.07606   -0.30624
 24 O    -0.00000    0.01865    0.12920
 25 Re    0.00000   -0.01614   -3.01314
 26 Re    0.00000   -0.00414    2.05779
 27 O     3.38546   -0.04441   -0.45350
 28 O    -3.38546   -0.04441   -0.45350
 29 O    -0.00000    0.08185    3.48649
 30 O     0.00000   -0.02656   -3.05622
 31 Re    0.00000   -0.05503   -0.22418
 32 Re    0.00000   -0.22000   -1.05762
 33 O     3.58366   -0.04442   -0.26200
 34 O    -3.58366   -0.04442   -0.26200
 35 O     0.00000   -0.05006    2.89512
 36 O     0.00000   -0.05205   -0.00542
 37 Re   -0.00000    0.15196    0.03985
 38 Re    0.00000   -0.03049    0.07984
 39 O    -0.03617   -0.02116   -0.03135
 40 O     0.03617   -0.02116   -0.03135
 41 O     0.00000   -0.12754    0.39401
 42 O     0.00000   -0.04984   -0.08192
 43 Re    0.00000   -0.20314    0.19807
 44 Re    0.00000   -0.75360   -0.86863
 45 O     0.33686   -0.45930   -0.33214
 46 O    -0.33686   -0.45930   -0.33214
 47 O    -0.00000    0.02160   -0.05763
 48 O     0.00000   -0.01935    0.15717
 49 Re    0.00000   -0.09175   -2.96325
 50 Re   -0.00000    0.02857    1.95152
 51 O     3.38091    0.04239   -0.45421
 52 O    -3.38091    0.04239   -0.45421
 53 O     0.00000   -0.01569    3.48724
 54 O     0.00000   -0.08221   -3.00966
 55 Re   -0.00000    0.07675   -0.17968
 56 Re   -0.00000    0.00410   -0.43803
 57 O     3.43535    0.09137   -0.14604
 58 O    -3.43535    0.09137   -0.14604
 59 O     0.00000   -0.10302    2.62606
 60 O     0.00000   -0.09683   -0.03480
 61 Re   -0.00000    0.08227    0.15584
 62 Re    0.00000    0.01183    0.00030
 63 O    -0.02033    0.01645   -0.03266
 64 O     0.02033    0.01645   -0.03266
 65 O    -0.00000    0.15551   -0.01987
 66 O     0.00000   -0.02200   -0.01437
 67 Re   -0.00000    0.17341    0.26637
 68 Re    0.00000   -0.07055    0.48189
 69 O    -0.00314    0.04098    0.13665
 70 O     0.00314    0.04098    0.13665
 71 O     0.00000   -0.05558   -0.20877
 72 N    -0.00000    1.20696    0.11408
 73 N     0.00000   -0.01875   -0.48726
 74 O     0.00000   -0.11238   -0.49374
 75 O     0.00000   -0.04832    0.90709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.217107   24.510127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.057426   25.100598    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.903163   26.324728    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.590841   24.722550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:11  -4.23   +inf  -608.321818    3      1      
iter:   2  12:46:26  -3.55  -2.97  -608.870477    3      1      
iter:   3  12:48:41  -3.82  -2.14  -608.315071    3      1      
iter:   4  12:50:54  -4.28  -3.06  -608.307120    3      1      
iter:   5  12:53:09  -4.91  -3.89  -608.306690    2      1      
iter:   6  12:55:25  -5.27  -4.08  -608.306468    2      1      
iter:   7  12:57:41  -5.72  -4.44  -608.306454    2      1      
iter:   8  12:59:58  -5.95  -4.63  -608.306630    2      1      
iter:   9  13:02:13  -6.25  -4.18  -608.306397    2      1      
iter:  10  13:04:29  -6.46  -4.26  -608.306449    2      1      
iter:  11  13:06:43  -6.58  -4.49  -608.306428    2      1      
iter:  12  13:09:00  -6.84  -4.73  -608.306434    2      1      
iter:  13  13:11:14  -7.20  -5.00  -608.306418    2      1      
iter:  14  13:13:27  -7.27  -4.92  -608.306497    2      1      
iter:  15  13:15:34  -7.64  -4.60  -608.306416    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732193, -34.485689, -0.828031) |e|*Ang

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

Kinetic:       +566.662554
Potential:     -654.198158
External:        +0.000000
XC:            -547.040856
Entropy (-ST):   -1.701450
Local:          +27.120770
--------------------------
Free energy:   -609.157141
Extrapolated:  -608.306416

Fermi level: -5.93709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97520    0.13203
  0   310     -5.96494    0.12648
  0   311     -5.96419    0.12608
  0   312     -5.93236    0.10848

  1   309     -6.14823    0.39645
  1   310     -6.11658    0.38112
  1   311     -6.04247    0.32955
  1   312     -6.04106    0.32835



Forces in eV/Ang:
  0 O     0.00000   -0.00293    0.09779
  1 Re   -0.00000    0.14221   -2.96701
  2 Re    0.00000   -0.02448    1.95739
  3 O     3.37891    0.00225   -0.49304
  4 O    -3.37891    0.00225   -0.49304
  5 O     0.00000   -0.13482    3.48095
  6 O    -0.00000    0.10657   -3.01663
  7 Re    0.00000   -0.03832   -0.24738
  8 Re   -0.00000    0.31507   -0.98311
  9 O     3.42243   -0.06266   -0.15348
 10 O    -3.42243   -0.06266   -0.15348
 11 O    -0.00000    0.20349    2.71515
 12 O    -0.00000    0.05730    0.09282
 13 Re    0.00000   -0.05620    0.03982
 14 Re    0.00000   -0.01621    0.00486
 15 O     0.01568   -0.00049    0.00684
 16 O    -0.01568   -0.00049    0.00684
 17 O     0.00000   -0.31431    0.25288
 18 O     0.00000    0.00295    0.00391
 19 Re    0.00000   -0.04276    0.14463
 20 Re   -0.00000    0.42832   -0.50958
 21 O     0.02530    0.25843    0.21392
 22 O    -0.02530    0.25843    0.21392
 23 O    -0.00000    0.07588   -0.30543
 24 O    -0.00000    0.01865    0.12907
 25 Re    0.00000   -0.01618   -3.01214
 26 Re    0.00000   -0.00416    2.05880
 27 O     3.38545   -0.04441   -0.45307
 28 O    -3.38545   -0.04441   -0.45307
 29 O    -0.00000    0.08187    3.48736
 30 O     0.00000   -0.02655   -3.05474
 31 Re    0.00000   -0.05500   -0.22396
 32 Re    0.00000   -0.22014   -1.05758
 33 O     3.58369   -0.04443   -0.26164
 34 O    -3.58369   -0.04443   -0.26164
 35 O     0.00000   -0.05007    2.89486
 36 O     0.00000   -0.05206   -0.00560
 37 Re   -0.00000    0.15219    0.03962
 38 Re    0.00000   -0.03046    0.07992
 39 O    -0.03618   -0.02117   -0.03086
 40 O     0.03618   -0.02117   -0.03086
 41 O     0.00000   -0.12776    0.39370
 42 O     0.00000   -0.04982   -0.08184
 43 Re    0.00000   -0.20314    0.19788
 44 Re    0.00000   -0.74845   -0.86170
 45 O     0.33420   -0.45947   -0.33136
 46 O    -0.33420   -0.45947   -0.33136
 47 O    -0.00000    0.02129   -0.05765
 48 O     0.00000   -0.01933    0.15701
 49 Re    0.00000   -0.09178   -2.96225
 50 Re   -0.00000    0.02858    1.95258
 51 O     3.38092    0.04239   -0.45379
 52 O    -3.38092    0.04239   -0.45379
 53 O     0.00000   -0.01572    3.48807
 54 O     0.00000   -0.08226   -3.00822
 55 Re   -0.00000    0.07671   -0.17945
 56 Re   -0.00000    0.00413   -0.43794
 57 O     3.43534    0.09137   -0.14568
 58 O    -3.43534    0.09137   -0.14568
 59 O     0.00000   -0.10298    2.62587
 60 O     0.00000   -0.09671   -0.03501
 61 Re   -0.00000    0.08261    0.15580
 62 Re    0.00000    0.01186    0.00068
 63 O    -0.02034    0.01646   -0.03228
 64 O     0.02034    0.01646   -0.03228
 65 O    -0.00000    0.15590   -0.01945
 66 O     0.00000   -0.02165   -0.01415
 67 Re   -0.00000    0.17327    0.26591
 68 Re    0.00000   -0.07173    0.48079
 69 O    -0.00293    0.04170    0.13462
 70 O     0.00293    0.04170    0.13462
 71 O     0.00000   -0.05528   -0.20869
 72 N    -0.00000    1.22587    0.14281
 73 N     0.00000   -0.05093   -0.58764
 74 O     0.00000   -0.10905   -0.42346
 75 O     0.00000   -0.09184    0.89444

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.219454   24.511139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.059951   25.101670    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.902601   26.326223    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.594753   24.721225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:24:14  -3.94   +inf  -608.370514    3      1      
iter:   2  13:26:28  -2.86  -2.65  -611.235162    3      1      
iter:   3  13:28:43  -3.18  -1.80  -608.317117    3      1      
iter:   4  13:30:57  -3.76  -3.02  -608.307484    3      1      
iter:   5  13:33:11  -4.36  -3.63  -608.307003    2      1      
iter:   6  13:35:27  -4.67  -4.10  -608.306636    2      1      
iter:   7  13:37:40  -5.00  -4.23  -608.306494    2      1      
iter:   8  13:39:54  -5.30  -4.44  -608.306665    2      1      
iter:   9  13:42:09  -5.82  -4.12  -608.306356    2      1      
iter:  10  13:44:23  -5.96  -4.03  -608.306414    2      1      
iter:  11  13:46:38  -6.25  -4.36  -608.306425    2      1      
iter:  12  13:48:52  -6.45  -4.52  -608.306395    2      1      
iter:  13  13:51:06  -6.52  -4.64  -608.306381    2      1      
iter:  14  13:53:19  -6.67  -4.70  -608.306432    2      1      
iter:  15  13:55:34  -7.12  -4.67  -608.306336    2      1      
iter:  16  13:57:48  -7.11  -4.50  -608.306407    2      1      
iter:  17  13:59:58  -7.23  -4.80  -608.306403    2      1      
iter:  18  14:02:08  -7.38  -5.01  -608.306398    2      1      
iter:  19  14:04:18  -7.67  -5.16  -608.306401    2      1      

Converged after 19 iterations.

Dipole moment: (-55.732179, -34.485896, -0.828340) |e|*Ang

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

Kinetic:       +566.527935
Potential:     -654.098007
External:        +0.000000
XC:            -547.004330
Entropy (-ST):   -1.701382
Local:          +27.118692
--------------------------
Free energy:   -609.157092
Extrapolated:  -608.306401

Fermi level: -5.93734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97536    0.13198
  0   310     -5.96533    0.12656
  0   311     -5.96431    0.12600
  0   312     -5.93286    0.10862

  1   309     -6.14834    0.39639
  1   310     -6.11671    0.38105
  1   311     -6.04277    0.32959
  1   312     -6.04132    0.32836



Forces in eV/Ang:
  0 O     0.00000   -0.00291    0.09825
  1 Re   -0.00000    0.14215   -2.96715
  2 Re    0.00000   -0.02446    1.95828
  3 O     3.37879    0.00224   -0.49297
  4 O    -3.37879    0.00224   -0.49297
  5 O     0.00000   -0.13493    3.48035
  6 O    -0.00000    0.10649   -3.01708
  7 Re    0.00000   -0.03839   -0.24784
  8 Re   -0.00000    0.31504   -0.98306
  9 O     3.42224   -0.06268   -0.15357
 10 O    -3.42224   -0.06268   -0.15357
 11 O    -0.00000    0.20353    2.71484
 12 O    -0.00000    0.05756    0.09227
 13 Re    0.00000   -0.05708    0.03903
 14 Re    0.00000   -0.01643    0.00430
 15 O     0.01570   -0.00050    0.00650
 16 O    -0.01570   -0.00050    0.00650
 17 O     0.00000   -0.31524    0.25281
 18 O     0.00000    0.00347    0.00338
 19 Re    0.00000   -0.04295    0.14487
 20 Re   -0.00000    0.43651   -0.51130
 21 O     0.02546    0.25811    0.21341
 22 O    -0.02546    0.25811    0.21341
 23 O    -0.00000    0.07524   -0.30516
 24 O    -0.00000    0.01863    0.12950
 25 Re    0.00000   -0.01618   -3.01234
 26 Re    0.00000   -0.00416    2.05969
 27 O     3.38531   -0.04441   -0.45301
 28 O    -3.38531   -0.04441   -0.45301
 29 O    -0.00000    0.08192    3.48658
 30 O     0.00000   -0.02655   -3.05518
 31 Re    0.00000   -0.05499   -0.22438
 32 Re    0.00000   -0.22006   -1.05757
 33 O     3.58362   -0.04445   -0.26177
 34 O    -3.58362   -0.04445   -0.26177
 35 O     0.00000   -0.05005    2.89452
 36 O     0.00000   -0.05258   -0.00603
 37 Re   -0.00000    0.15291    0.03895
 38 Re    0.00000   -0.03036    0.07924
 39 O    -0.03622   -0.02109   -0.03115
 40 O     0.03622   -0.02109   -0.03115
 41 O     0.00000   -0.12812    0.39292
 42 O     0.00000   -0.04980   -0.08176
 43 Re    0.00000   -0.20283    0.19659
 44 Re    0.00000   -0.74571   -0.86013
 45 O     0.32841   -0.45867   -0.32865
 46 O    -0.32841   -0.45867   -0.32865
 47 O    -0.00000    0.02117   -0.05846
 48 O     0.00000   -0.01935    0.15744
 49 Re    0.00000   -0.09170   -2.96239
 50 Re   -0.00000    0.02856    1.95344
 51 O     3.38079    0.04240   -0.45372
 52 O    -3.38079    0.04240   -0.45372
 53 O     0.00000   -0.01572    3.48739
 54 O     0.00000   -0.08217   -3.00867
 55 Re   -0.00000    0.07675   -0.17982
 56 Re   -0.00000    0.00412   -0.43792
 57 O     3.43520    0.09140   -0.14578
 58 O    -3.43520    0.09140   -0.14578
 59 O     0.00000   -0.10305    2.62562
 60 O     0.00000   -0.09673   -0.03547
 61 Re   -0.00000    0.08263    0.15470
 62 Re    0.00000    0.01193    0.00001
 63 O    -0.02034    0.01646   -0.03254
 64 O     0.02034    0.01646   -0.03254
 65 O    -0.00000    0.15562   -0.02001
 66 O     0.00000   -0.02207   -0.01451
 67 Re   -0.00000    0.17338    0.26473
 68 Re    0.00000   -0.07223    0.47907
 69 O    -0.00207    0.04287    0.13172
 70 O     0.00207    0.04287    0.13172
 71 O     0.00000   -0.05509   -0.20895
 72 N    -0.00000    1.24013    0.13960
 73 N     0.00000   -0.08793   -0.53706
 74 O     0.00000   -0.08618   -0.49706
 75 O     0.00000   -0.15801    0.90550

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.221705   24.512501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.061431   25.102099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.902380   26.327934    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.597134   24.719547    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:47  -4.23   +inf  -608.307207    3      1      
iter:   2  14:13:01  -4.82  -3.74  -608.309379    2      1      
iter:   3  14:15:15  -5.09  -3.24  -608.309483    2      1      
iter:   4  14:17:28  -5.39  -3.36  -608.306331    2      1      
iter:   5  14:19:42  -5.48  -3.81  -608.306085    2      1      
iter:   6  14:21:56  -5.48  -3.95  -608.306131    2      1      
iter:   7  14:24:11  -6.04  -4.45  -608.306127    2      1      
iter:   8  14:26:26  -6.31  -4.46  -608.306109    2      1      
iter:   9  14:28:41  -6.22  -4.39  -608.306411    2      1      
iter:  10  14:30:56  -6.66  -4.08  -608.306150    2      1      
iter:  11  14:33:12  -6.93  -4.60  -608.306144    2      1      
iter:  12  14:35:26  -7.05  -4.79  -608.306173    2      1      
iter:  13  14:37:40  -6.92  -4.75  -608.306158    2      1      
iter:  14  14:39:54  -7.10  -4.92  -608.306148    2      1      
iter:  15  14:42:05  -7.46  -5.19  -608.306167    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732196, -34.484913, -0.829232) |e|*Ang

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

Kinetic:       +566.405201
Potential:     -654.006797
External:        +0.000000
XC:            -546.972216
Entropy (-ST):   -1.701318
Local:          +27.118304
--------------------------
Free energy:   -609.156826
Extrapolated:  -608.306167

Fermi level: -5.93850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97647    0.13195
  0   310     -5.96662    0.12663
  0   311     -5.96540    0.12597
  0   312     -5.93417    0.10871

  1   309     -6.14936    0.39633
  1   310     -6.11782    0.38103
  1   311     -6.04393    0.32960
  1   312     -6.04253    0.32840



Forces in eV/Ang:
  0 O     0.00000   -0.00290    0.09845
  1 Re   -0.00000    0.14215   -2.96782
  2 Re    0.00000   -0.02446    1.95678
  3 O     3.37858    0.00224   -0.49330
  4 O    -3.37858    0.00224   -0.49330
  5 O     0.00000   -0.13491    3.47982
  6 O    -0.00000    0.10640   -3.01876
  7 Re    0.00000   -0.03837   -0.24840
  8 Re   -0.00000    0.31503   -0.98341
  9 O     3.42226   -0.06266   -0.15401
 10 O    -3.42226   -0.06266   -0.15401
 11 O    -0.00000    0.20360    2.71512
 12 O    -0.00000    0.05749    0.09205
 13 Re    0.00000   -0.05788    0.03880
 14 Re    0.00000   -0.01645    0.00388
 15 O     0.01569   -0.00046    0.00611
 16 O    -0.01569   -0.00046    0.00611
 17 O     0.00000   -0.31598    0.25424
 18 O     0.00000    0.00377    0.00312
 19 Re    0.00000   -0.04264    0.14573
 20 Re   -0.00000    0.44337   -0.51220
 21 O     0.02592    0.25788    0.21327
 22 O    -0.02592    0.25788    0.21327
 23 O    -0.00000    0.07502   -0.30551
 24 O    -0.00000    0.01866    0.12969
 25 Re    0.00000   -0.01618   -3.01301
 26 Re    0.00000   -0.00415    2.05818
 27 O     3.38511   -0.04441   -0.45335
 28 O    -3.38511   -0.04441   -0.45335
 29 O    -0.00000    0.08190    3.48598
 30 O     0.00000   -0.02656   -3.05689
 31 Re    0.00000   -0.05498   -0.22482
 32 Re    0.00000   -0.22002   -1.05789
 33 O     3.58370   -0.04448   -0.26220
 34 O    -3.58370   -0.04448   -0.26220
 35 O     0.00000   -0.05002    2.89470
 36 O     0.00000   -0.05269   -0.00598
 37 Re   -0.00000    0.15348    0.03921
 38 Re    0.00000   -0.03041    0.07903
 39 O    -0.03621   -0.02120   -0.03158
 40 O     0.03621   -0.02120   -0.03158
 41 O     0.00000   -0.12836    0.39212
 42 O     0.00000   -0.04955   -0.08150
 43 Re    0.00000   -0.20294    0.19665
 44 Re    0.00000   -0.74857   -0.87087
 45 O     0.32375   -0.45758   -0.32404
 46 O    -0.32375   -0.45758   -0.32404
 47 O    -0.00000    0.02132   -0.05783
 48 O     0.00000   -0.01938    0.15766
 49 Re    0.00000   -0.09166   -2.96305
 50 Re   -0.00000    0.02855    1.95194
 51 O     3.38057    0.04239   -0.45405
 52 O    -3.38057    0.04239   -0.45405
 53 O     0.00000   -0.01574    3.48687
 54 O     0.00000   -0.08205   -3.01032
 55 Re   -0.00000    0.07674   -0.18027
 56 Re   -0.00000    0.00410   -0.43800
 57 O     3.43526    0.09137   -0.14622
 58 O    -3.43526    0.09137   -0.14622
 59 O     0.00000   -0.10312    2.62580
 60 O     0.00000   -0.09670   -0.03546
 61 Re   -0.00000    0.08285    0.15455
 62 Re    0.00000    0.01202   -0.00036
 63 O    -0.02030    0.01651   -0.03301
 64 O     0.02030    0.01651   -0.03301
 65 O    -0.00000    0.15564   -0.02044
 66 O     0.00000   -0.02230   -0.01466
 67 Re   -0.00000    0.17351    0.26429
 68 Re    0.00000   -0.07266    0.47882
 69 O    -0.00071    0.04382    0.13024
 70 O     0.00071    0.04382    0.13024
 71 O     0.00000   -0.05560   -0.20882
 72 N    -0.00000    1.19056    0.09478
 73 N     0.00000   -0.08531   -0.44874
 74 O     0.00000   -0.06252   -0.59291
 75 O     0.00000   -0.15802    0.94007

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.222918   24.513261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.061804   25.103127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.902735   26.328060    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.597829   24.718540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:47  -4.53   +inf  -608.339888    2      1      
iter:   2  14:58:03  -3.02  -2.73  -610.418016    3      1      
iter:   3  15:00:18  -3.37  -1.88  -608.307077    3      1      
iter:   4  15:02:33  -4.17  -3.64  -608.306226    2      1      
iter:   5  15:04:49  -4.58  -4.04  -608.306141    2      1      
iter:   6  15:07:04  -4.96  -4.09  -608.306093    2      1      
iter:   7  15:09:19  -5.27  -4.35  -608.306008    2      1      
iter:   8  15:11:34  -5.49  -4.59  -608.305906    2      1      
iter:   9  15:13:50  -6.08  -4.28  -608.306290    2      1      
iter:  10  15:16:05  -6.14  -4.04  -608.305985    2      1      
iter:  11  15:18:20  -6.29  -4.74  -608.305953    2      1      
iter:  12  15:20:35  -6.56  -4.61  -608.305995    2      1      
iter:  13  15:22:50  -6.70  -4.56  -608.305953    2      1      
iter:  14  15:25:05  -6.86  -4.90  -608.305931    2      1      
iter:  15  15:27:21  -7.19  -5.05  -608.305995    2      1      
iter:  16  15:29:32  -7.35  -4.65  -608.305939    2      1      
iter:  17  15:31:37  -7.48  -5.17  -608.305940    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732217, -34.486032, -0.826929) |e|*Ang

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

Kinetic:       +566.472732
Potential:     -654.060369
External:        +0.000000
XC:            -546.988878
Entropy (-ST):   -1.701407
Local:          +27.121279
--------------------------
Free energy:   -609.156644
Extrapolated:  -608.305940

Fermi level: -5.93614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97427    0.13204
  0   310     -5.96405    0.12652
  0   311     -5.96319    0.12605
  0   312     -5.93150    0.10853

  1   309     -6.14722    0.39642
  1   310     -6.11554    0.38108
  1   311     -6.04149    0.32953
  1   312     -6.04011    0.32836



Forces in eV/Ang:
  0 O     0.00000   -0.00294    0.09764
  1 Re   -0.00000    0.14223   -2.96709
  2 Re    0.00000   -0.02449    1.95852
  3 O     3.37884    0.00225   -0.49295
  4 O    -3.37884    0.00225   -0.49295
  5 O     0.00000   -0.13486    3.48080
  6 O    -0.00000    0.10653   -3.01721
  7 Re    0.00000   -0.03839   -0.24798
  8 Re   -0.00000    0.31516   -0.98310
  9 O     3.42229   -0.06267   -0.15414
 10 O    -3.42229   -0.06267   -0.15414
 11 O    -0.00000    0.20344    2.71555
 12 O    -0.00000    0.05750    0.09306
 13 Re    0.00000   -0.05787    0.03950
 14 Re    0.00000   -0.01632    0.00468
 15 O     0.01569   -0.00050    0.00621
 16 O    -0.01569   -0.00050    0.00621
 17 O     0.00000   -0.31612    0.25575
 18 O     0.00000    0.00339    0.00338
 19 Re    0.00000   -0.04232    0.14520
 20 Re   -0.00000    0.44440   -0.51070
 21 O     0.02564    0.25805    0.21418
 22 O    -0.02564    0.25805    0.21418
 23 O    -0.00000    0.07523   -0.30552
 24 O    -0.00000    0.01867    0.12891
 25 Re    0.00000   -0.01622   -3.01224
 26 Re    0.00000   -0.00413    2.05996
 27 O     3.38534   -0.04440   -0.45299
 28 O    -3.38534   -0.04440   -0.45299
 29 O    -0.00000    0.08197    3.48692
 30 O     0.00000   -0.02661   -3.05546
 31 Re    0.00000   -0.05496   -0.22430
 32 Re    0.00000   -0.22021   -1.05747
 33 O     3.58370   -0.04448   -0.26231
 34 O    -3.58370   -0.04448   -0.26231
 35 O     0.00000   -0.04996    2.89523
 36 O     0.00000   -0.05277   -0.00487
 37 Re   -0.00000    0.15428    0.03978
 38 Re    0.00000   -0.03031    0.08015
 39 O    -0.03610   -0.02115   -0.03172
 40 O     0.03610   -0.02115   -0.03172
 41 O     0.00000   -0.12868    0.39233
 42 O     0.00000   -0.04934   -0.08153
 43 Re    0.00000   -0.20375    0.19792
 44 Re    0.00000   -0.74876   -0.87625
 45 O     0.32248   -0.45735   -0.32188
 46 O    -0.32248   -0.45735   -0.32188
 47 O    -0.00000    0.02097   -0.05717
 48 O     0.00000   -0.01936    0.15690
 49 Re    0.00000   -0.09170   -2.96228
 50 Re   -0.00000    0.02855    1.95371
 51 O     3.38081    0.04239   -0.45370
 52 O    -3.38081    0.04239   -0.45370
 53 O     0.00000   -0.01585    3.48793
 54 O     0.00000   -0.08210   -3.00874
 55 Re   -0.00000    0.07673   -0.17983
 56 Re   -0.00000    0.00419   -0.43759
 57 O     3.43524    0.09138   -0.14639
 58 O    -3.43524    0.09138   -0.14639
 59 O     0.00000   -0.10300    2.62632
 60 O     0.00000   -0.09651   -0.03485
 61 Re   -0.00000    0.08234    0.15542
 62 Re    0.00000    0.01181    0.00049
 63 O    -0.02025    0.01646   -0.03311
 64 O     0.02025    0.01646   -0.03311
 65 O    -0.00000    0.15620   -0.01997
 66 O     0.00000   -0.02184   -0.01462
 67 Re   -0.00000    0.17367    0.26490
 68 Re    0.00000   -0.07372    0.47918
 69 O    -0.00050    0.04409    0.13064
 70 O     0.00050    0.04409    0.13064
 71 O     0.00000   -0.05576   -0.20865
 72 N    -0.00000    1.14513    0.07425
 73 N     0.00000   -0.05540   -0.51485
 74 O     0.00000   -0.06407   -0.53557
 75 O     0.00000   -0.13678    0.95579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.226712   24.515427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.063815   25.106345    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.904131   26.328704    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.600940   24.715639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:36  -3.84   +inf  -608.310000    2      1      
iter:   2  15:44:51  -3.89  -3.20  -608.500913    3      1      
iter:   3  15:47:06  -4.15  -2.36  -608.305671    3      1      
iter:   4  15:49:21  -4.65  -3.58  -608.305153    2      1      
iter:   5  15:51:36  -5.11  -3.90  -608.304835    2      1      
iter:   6  15:53:51  -5.30  -4.21  -608.304787    2      1      
iter:   7  15:56:07  -5.63  -4.27  -608.304762    2      1      
iter:   8  15:58:23  -5.88  -4.43  -608.304688    2      1      
iter:   9  16:00:38  -6.04  -3.72  -608.305089    2      1      
iter:  10  16:02:53  -5.99  -3.95  -608.305032    2      1      
iter:  11  16:05:08  -5.91  -3.96  -608.304711    2      1      
iter:  12  16:07:22  -6.26  -4.59  -608.304716    2      1      
iter:  13  16:09:36  -6.62  -4.81  -608.304715    2      1      
iter:  14  16:11:51  -6.82  -4.85  -608.304670    2      1      
iter:  15  16:14:05  -7.26  -4.54  -608.304764    2      1      
iter:  16  16:16:20  -7.24  -4.70  -608.304746    2      1      
iter:  17  16:18:35  -7.74  -4.80  -608.304704    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732146, -34.489217, -0.820366) |e|*Ang

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

Kinetic:       +566.663947
Potential:     -654.213411
External:        +0.000000
XC:            -547.028191
Entropy (-ST):   -1.701458
Local:          +27.123680
--------------------------
Free energy:   -609.155433
Extrapolated:  -608.304704

Fermi level: -5.92985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96809    0.13210
  0   310     -5.95770    0.12648
  0   311     -5.95699    0.12609
  0   312     -5.92502    0.10842

  1   309     -6.14103    0.39646
  1   310     -6.10930    0.38110
  1   311     -6.03511    0.32945
  1   312     -6.03384    0.32836



Forces in eV/Ang:
  0 O     0.00000   -0.00289    0.09750
  1 Re   -0.00000    0.14231   -2.96679
  2 Re    0.00000   -0.02451    1.95712
  3 O     3.37911    0.00225   -0.49316
  4 O    -3.37911    0.00225   -0.49316
  5 O     0.00000   -0.13487    3.48071
  6 O    -0.00000    0.10657   -3.01694
  7 Re    0.00000   -0.03841   -0.24768
  8 Re   -0.00000    0.31508   -0.98365
  9 O     3.42253   -0.06261   -0.15364
 10 O    -3.42253   -0.06261   -0.15364
 11 O    -0.00000    0.20360    2.71546
 12 O    -0.00000    0.05739    0.09321
 13 Re    0.00000   -0.05896    0.04051
 14 Re    0.00000   -0.01620    0.00520
 15 O     0.01563   -0.00054    0.00682
 16 O    -0.01563   -0.00054    0.00682
 17 O     0.00000   -0.31645    0.25884
 18 O     0.00000    0.00323    0.00368
 19 Re    0.00000   -0.04185    0.14372
 20 Re   -0.00000    0.45174   -0.50953
 21 O     0.02558    0.25817    0.21532
 22 O    -0.02558    0.25817    0.21532
 23 O    -0.00000    0.07502   -0.30355
 24 O    -0.00000    0.01865    0.12881
 25 Re    0.00000   -0.01635   -3.01188
 26 Re    0.00000   -0.00414    2.05852
 27 O     3.38563   -0.04441   -0.45319
 28 O    -3.38563   -0.04441   -0.45319
 29 O    -0.00000    0.08196    3.48655
 30 O     0.00000   -0.02658   -3.05501
 31 Re    0.00000   -0.05491   -0.22411
 32 Re    0.00000   -0.22033   -1.05781
 33 O     3.58386   -0.04454   -0.26181
 34 O    -3.58386   -0.04454   -0.26181
 35 O     0.00000   -0.05001    2.89534
 36 O     0.00000   -0.05306   -0.00443
 37 Re   -0.00000    0.15579    0.03909
 38 Re    0.00000   -0.03045    0.08015
 39 O    -0.03629   -0.02126   -0.03086
 40 O     0.03629   -0.02126   -0.03086
 41 O     0.00000   -0.12963    0.39193
 42 O     0.00000   -0.04919   -0.08148
 43 Re    0.00000   -0.20521    0.19774
 44 Re    0.00000   -0.75412   -0.89134
 45 O     0.31735   -0.45642   -0.31626
 46 O    -0.31735   -0.45642   -0.31626
 47 O    -0.00000    0.02094   -0.05568
 48 O     0.00000   -0.01939    0.15674
 49 Re    0.00000   -0.09165   -2.96199
 50 Re   -0.00000    0.02859    1.95230
 51 O     3.38109    0.04240   -0.45391
 52 O    -3.38109    0.04240   -0.45391
 53 O     0.00000   -0.01586    3.48741
 54 O     0.00000   -0.08214   -3.00852
 55 Re   -0.00000    0.07665   -0.17950
 56 Re   -0.00000    0.00433   -0.43794
 57 O     3.43542    0.09135   -0.14583
 58 O    -3.43542    0.09135   -0.14583
 59 O     0.00000   -0.10314    2.62631
 60 O     0.00000   -0.09610   -0.03514
 61 Re   -0.00000    0.08272    0.15609
 62 Re    0.00000    0.01179    0.00071
 63 O    -0.02024    0.01658   -0.03249
 64 O     0.02024    0.01658   -0.03249
 65 O    -0.00000    0.15635   -0.02021
 66 O     0.00000   -0.02142   -0.01412
 67 Re   -0.00000    0.17399    0.26381
 68 Re    0.00000   -0.07507    0.47722
 69 O     0.00140    0.04577    0.12824
 70 O    -0.00140    0.04577    0.12824
 71 O     0.00000   -0.05595   -0.20728
 72 N    -0.00000    1.05791    0.00275
 73 N     0.00000   -0.00373   -0.67161
 74 O     0.00000   -0.06153   -0.40313
 75 O     0.00000   -0.08853    1.00289

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.227823   24.515575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.065563   25.106726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.905103   26.329821    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.603204   24.715138    ( 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  16:27:47  -4.27   +inf  -608.365166    3      1      
iter:   2  16:30:00  -2.88  -2.65  -611.125680    3      1      
iter:   3  16:32:14  -3.21  -1.80  -608.313531    3      1      
iter:   4  16:34:28  -3.79  -3.06  -608.305232    3      1      
iter:   5  16:36:42  -4.38  -3.67  -608.304853    2      1      
iter:   6  16:38:56  -4.72  -4.16  -608.304597    2      1      
iter:   7  16:41:10  -5.05  -4.34  -608.304482    2      1      
iter:   8  16:43:24  -5.37  -4.55  -608.304562    2      1      
iter:   9  16:45:39  -5.90  -4.29  -608.304334    2      1      
iter:  10  16:47:53  -6.01  -4.03  -608.304399    2      1      
iter:  11  16:50:06  -6.32  -4.49  -608.304409    2      1      
iter:  12  16:52:21  -6.52  -4.61  -608.304384    2      1      
iter:  13  16:54:36  -6.62  -4.72  -608.304372    2      1      
iter:  14  16:56:49  -6.78  -4.80  -608.304396    2      1      
iter:  15  16:59:04  -7.21  -4.90  -608.304331    2      1      
iter:  16  17:01:15  -7.23  -4.57  -608.304389    2      1      
iter:  17  17:03:24  -7.39  -4.95  -608.304385    2      1      
iter:  18  17:05:34  -7.53  -5.13  -608.304382    2      1      

Converged after 18 iterations.

Dipole moment: (-55.732161, -34.489099, -0.821690) |e|*Ang

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

Kinetic:       +566.586946
Potential:     -654.156200
External:        +0.000000
XC:            -547.003825
Entropy (-ST):   -1.701395
Local:          +27.119395
--------------------------
Free energy:   -609.155079
Extrapolated:  -608.304382

Fermi level: -5.93112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96922    0.13202
  0   310     -5.95914    0.12657
  0   311     -5.95810    0.12601
  0   312     -5.92657    0.10858

  1   309     -6.14211    0.39638
  1   310     -6.11048    0.38105
  1   311     -6.03646    0.32953
  1   312     -6.03514    0.32839



Forces in eV/Ang:
  0 O     0.00000   -0.00287    0.09799
  1 Re   -0.00000    0.14226   -2.96687
  2 Re    0.00000   -0.02448    1.95780
  3 O     3.37861    0.00224   -0.49291
  4 O    -3.37861    0.00224   -0.49291
  5 O     0.00000   -0.13489    3.48068
  6 O    -0.00000    0.10651   -3.01740
  7 Re    0.00000   -0.03844   -0.24812
  8 Re   -0.00000    0.31496   -0.98369
  9 O     3.42243   -0.06263   -0.15362
 10 O    -3.42243   -0.06263   -0.15362
 11 O    -0.00000    0.20360    2.71477
 12 O    -0.00000    0.05751    0.09248
 13 Re    0.00000   -0.05969    0.03984
 14 Re    0.00000   -0.01655    0.00422
 15 O     0.01558   -0.00051    0.00658
 16 O    -0.01558   -0.00051    0.00658
 17 O     0.00000   -0.31708    0.25871
 18 O     0.00000    0.00364    0.00325
 19 Re    0.00000   -0.04208    0.14423
 20 Re   -0.00000    0.45219   -0.51838
 21 O     0.02582    0.25780    0.21471
 22 O    -0.02582    0.25780    0.21471
 23 O    -0.00000    0.07442   -0.30361
 24 O    -0.00000    0.01864    0.12928
 25 Re    0.00000   -0.01635   -3.01202
 26 Re    0.00000   -0.00415    2.05915
 27 O     3.38512   -0.04442   -0.45294
 28 O    -3.38512   -0.04442   -0.45294
 29 O    -0.00000    0.08196    3.48643
 30 O     0.00000   -0.02657   -3.05546
 31 Re    0.00000   -0.05492   -0.22456
 32 Re    0.00000   -0.22024   -1.05792
 33 O     3.58384   -0.04455   -0.26183
 34 O    -3.58384   -0.04455   -0.26183
 35 O     0.00000   -0.05001    2.89460
 36 O     0.00000   -0.05343   -0.00513
 37 Re   -0.00000    0.15642    0.03833
 38 Re    0.00000   -0.03036    0.07923
 39 O    -0.03633   -0.02118   -0.03095
 40 O     0.03633   -0.02118   -0.03095
 41 O     0.00000   -0.13001    0.39036
 42 O     0.00000   -0.04909   -0.08165
 43 Re    0.00000   -0.20497    0.19664
 44 Re    0.00000   -0.74565   -0.88557
 45 O     0.31539   -0.45641   -0.31683
 46 O    -0.31539   -0.45641   -0.31683
 47 O    -0.00000    0.02085   -0.05660
 48 O     0.00000   -0.01940    0.15718
 49 Re    0.00000   -0.09159   -2.96208
 50 Re   -0.00000    0.02857    1.95295
 51 O     3.38059    0.04240   -0.45366
 52 O    -3.38059    0.04240   -0.45366
 53 O     0.00000   -0.01585    3.48741
 54 O     0.00000   -0.08209   -3.00897
 55 Re   -0.00000    0.07668   -0.17993
 56 Re   -0.00000    0.00435   -0.43799
 57 O     3.43535    0.09136   -0.14583
 58 O    -3.43535    0.09136   -0.14583
 59 O     0.00000   -0.10314    2.62564
 60 O     0.00000   -0.09605   -0.03570
 61 Re   -0.00000    0.08294    0.15524
 62 Re    0.00000    0.01204   -0.00005
 63 O    -0.02031    0.01650   -0.03256
 64 O     0.02031    0.01650   -0.03256
 65 O    -0.00000    0.15588   -0.02068
 66 O     0.00000   -0.02182   -0.01445
 67 Re   -0.00000    0.17407    0.26333
 68 Re    0.00000   -0.07594    0.47725
 69 O     0.00155    0.04625    0.12664
 70 O    -0.00155    0.04625    0.12664
 71 O     0.00000   -0.05552   -0.20774
 72 N    -0.00000    1.09874    0.02242
 73 N     0.00000   -0.02424   -0.59776
 74 O     0.00000   -0.03966   -0.47317
 75 O     0.00000   -0.12122    0.99115

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.229583   24.515152    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.069047   25.107544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.908046   26.331736    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.607280   24.714585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:27  -3.91   +inf  -608.307374    3      1      
iter:   2  17:18:40  -4.23  -3.39  -608.368112    3      1      
iter:   3  17:20:55  -4.48  -2.60  -608.308005    3      1      
iter:   4  17:23:08  -4.88  -3.28  -608.304466    2      1      
iter:   5  17:25:22  -5.31  -3.89  -608.303914    2      1      
iter:   6  17:27:37  -5.30  -4.22  -608.303709    2      1      
iter:   7  17:29:52  -5.81  -4.42  -608.303722    2      1      
iter:   8  17:32:06  -5.96  -4.48  -608.303627    1      1      
iter:   9  17:34:20  -6.28  -4.08  -608.304025    2      1      
iter:  10  17:36:33  -6.27  -4.00  -608.303874    2      1      
iter:  11  17:38:47  -6.49  -4.18  -608.303726    2      1      
iter:  12  17:41:02  -6.74  -4.69  -608.303719    2      1      
iter:  13  17:43:16  -6.66  -4.83  -608.303737    2      1      
iter:  14  17:45:29  -6.88  -4.90  -608.303695    2      1      
iter:  15  17:47:43  -7.41  -4.95  -608.303744    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732172, -34.489191, -0.824075) |e|*Ang

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

Kinetic:       +566.449696
Potential:     -654.056829
External:        +0.000000
XC:            -546.964722
Entropy (-ST):   -1.701273
Local:          +27.118747
--------------------------
Free energy:   -609.154380
Extrapolated:  -608.303744

Fermi level: -5.93374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97182    0.13201
  0   310     -5.96193    0.12667
  0   311     -5.96068    0.12599
  0   312     -5.92936    0.10868

  1   309     -6.14455    0.39630
  1   310     -6.11303    0.38101
  1   311     -6.03913    0.32957
  1   312     -6.03780    0.32843



Forces in eV/Ang:
  0 O     0.00000   -0.00286    0.09827
  1 Re   -0.00000    0.14228   -2.96802
  2 Re    0.00000   -0.02447    1.95622
  3 O     3.37849    0.00224   -0.49346
  4 O    -3.37849    0.00224   -0.49346
  5 O     0.00000   -0.13486    3.47985
  6 O    -0.00000    0.10641   -3.01926
  7 Re    0.00000   -0.03846   -0.24866
  8 Re   -0.00000    0.31491   -0.98427
  9 O     3.42246   -0.06260   -0.15409
 10 O    -3.42246   -0.06260   -0.15409
 11 O    -0.00000    0.20364    2.71504
 12 O    -0.00000    0.05740    0.09219
 13 Re    0.00000   -0.06071    0.03980
 14 Re    0.00000   -0.01658    0.00412
 15 O     0.01563   -0.00046    0.00634
 16 O    -0.01563   -0.00046    0.00634
 17 O     0.00000   -0.31732    0.25895
 18 O     0.00000    0.00390    0.00332
 19 Re    0.00000   -0.04214    0.14515
 20 Re   -0.00000    0.45433   -0.52320
 21 O     0.02599    0.25791    0.21487
 22 O    -0.02599    0.25791    0.21487
 23 O    -0.00000    0.07400   -0.30410
 24 O    -0.00000    0.01868    0.12956
 25 Re    0.00000   -0.01637   -3.01319
 26 Re    0.00000   -0.00414    2.05758
 27 O     3.38499   -0.04440   -0.45350
 28 O    -3.38499   -0.04440   -0.45350
 29 O    -0.00000    0.08194    3.48551
 30 O     0.00000   -0.02659   -3.05733
 31 Re    0.00000   -0.05492   -0.22498
 32 Re    0.00000   -0.22023   -1.05854
 33 O     3.58393   -0.04455   -0.26229
 34 O    -3.58393   -0.04455   -0.26229
 35 O     0.00000   -0.04998    2.89466
 36 O     0.00000   -0.05343   -0.00521
 37 Re   -0.00000    0.15714    0.03829
 38 Re    0.00000   -0.03039    0.07935
 39 O    -0.03622   -0.02126   -0.03113
 40 O     0.03622   -0.02126   -0.03113
 41 O     0.00000   -0.13055    0.38865
 42 O     0.00000   -0.04883   -0.08108
 43 Re    0.00000   -0.20466    0.19648
 44 Re    0.00000   -0.72999   -0.88442
 45 O     0.31330   -0.45691   -0.31769
 46 O    -0.31330   -0.45691   -0.31769
 47 O    -0.00000    0.02091   -0.05720
 48 O     0.00000   -0.01944    0.15753
 49 Re    0.00000   -0.09156   -2.96323
 50 Re   -0.00000    0.02854    1.95138
 51 O     3.38046    0.04239   -0.45421
 52 O    -3.38046    0.04239   -0.45421
 53 O     0.00000   -0.01587    3.48654
 54 O     0.00000   -0.08197   -3.01082
 55 Re   -0.00000    0.07670   -0.18038
 56 Re   -0.00000    0.00430   -0.43818
 57 O     3.43544    0.09133   -0.14630
 58 O    -3.43544    0.09133   -0.14630
 59 O     0.00000   -0.10317    2.62584
 60 O     0.00000   -0.09595   -0.03574
 61 Re   -0.00000    0.08340    0.15475
 62 Re    0.00000    0.01202    0.00004
 63 O    -0.02025    0.01653   -0.03283
 64 O     0.02025    0.01653   -0.03283
 65 O    -0.00000    0.15630   -0.02013
 66 O     0.00000   -0.02201   -0.01426
 67 Re   -0.00000    0.17363    0.26353
 68 Re    0.00000   -0.07716    0.47772
 69 O     0.00186    0.04695    0.12374
 70 O    -0.00186    0.04695    0.12374
 71 O     0.00000   -0.05546   -0.20840
 72 N    -0.00000    1.15123    0.06082
 73 N     0.00000   -0.04578   -0.52468
 74 O     0.00000   -0.00305   -0.53474
 75 O     0.00000   -0.15287    0.96828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230159   24.513219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.072867   25.107717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.913773   26.333556    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.610414   24.715137    ( 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  18:15:37  -3.67   +inf  -608.330157    2      1      
iter:   2  18:17:50  -3.10  -2.77  -609.881138    3      1      
iter:   3  18:20:03  -3.40  -1.95  -608.309871    3      1      
iter:   4  18:22:16  -4.10  -3.13  -608.304438    3      1      
iter:   5  18:24:31  -4.56  -3.70  -608.303531    2      1      
iter:   6  18:26:59  -4.84  -4.07  -608.303224    2      1      
iter:   7  18:29:23  -4.97  -4.10  -608.302992    2      1      
iter:   8  18:31:37  -5.22  -4.34  -608.302881    2      1      
iter:   9  18:33:51  -5.74  -4.02  -608.303150    2      1      
iter:  10  18:36:04  -5.90  -4.16  -608.302990    2      1      
iter:  11  18:38:17  -5.92  -4.43  -608.303035    2      1      
iter:  12  18:40:31  -6.19  -4.41  -608.303016    2      1      
iter:  13  18:42:45  -6.51  -4.62  -608.302970    2      1      
iter:  14  18:44:59  -6.69  -4.81  -608.302950    2      1      
iter:  15  18:47:14  -7.10  -4.82  -608.303030    2      1      
iter:  16  18:49:28  -7.22  -4.55  -608.302951    2      1      
iter:  17  18:51:42  -7.55  -4.97  -608.302974    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732231, -34.489019, -0.828956) |e|*Ang

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

Kinetic:       +566.353893
Potential:     -653.990104
External:        +0.000000
XC:            -546.936013
Entropy (-ST):   -1.701218
Local:          +27.119859
--------------------------
Free energy:   -609.153582
Extrapolated:  -608.302974

Fermi level: -5.93820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97627    0.13201
  0   310     -5.96627    0.12660
  0   311     -5.96509    0.12596
  0   312     -5.93377    0.10865

  1   309     -6.14916    0.39637
  1   310     -6.11748    0.38101
  1   311     -6.04372    0.32968
  1   312     -6.04215    0.32834



Forces in eV/Ang:
  0 O     0.00000   -0.00291    0.09772
  1 Re   -0.00000    0.14236   -2.96714
  2 Re    0.00000   -0.02446    1.95757
  3 O     3.37852    0.00225   -0.49308
  4 O    -3.37852    0.00225   -0.49308
  5 O     0.00000   -0.13484    3.48126
  6 O    -0.00000    0.10647   -3.01793
  7 Re    0.00000   -0.03851   -0.24841
  8 Re   -0.00000    0.31510   -0.98316
  9 O     3.42235   -0.06264   -0.15420
 10 O    -3.42235   -0.06264   -0.15420
 11 O    -0.00000    0.20351    2.71515
 12 O    -0.00000    0.05749    0.09209
 13 Re    0.00000   -0.06104    0.03915
 14 Re    0.00000   -0.01646    0.00340
 15 O     0.01559   -0.00041    0.00605
 16 O    -0.01559   -0.00041    0.00605
 17 O     0.00000   -0.31718    0.25761
 18 O     0.00000    0.00414    0.00287
 19 Re    0.00000   -0.04273    0.14667
 20 Re   -0.00000    0.45442   -0.52803
 21 O     0.02585    0.25778    0.21498
 22 O    -0.02585    0.25778    0.21498
 23 O    -0.00000    0.07410   -0.30533
 24 O    -0.00000    0.01871    0.12901
 25 Re    0.00000   -0.01635   -3.01233
 26 Re    0.00000   -0.00414    2.05890
 27 O     3.38498   -0.04441   -0.45314
 28 O    -3.38498   -0.04441   -0.45314
 29 O    -0.00000    0.08201    3.48681
 30 O     0.00000   -0.02664   -3.05609
 31 Re    0.00000   -0.05495   -0.22454
 32 Re    0.00000   -0.22041   -1.05746
 33 O     3.58394   -0.04456   -0.26238
 34 O    -3.58394   -0.04456   -0.26238
 35 O     0.00000   -0.04990    2.89472
 36 O     0.00000   -0.05343   -0.00503
 37 Re   -0.00000    0.15781    0.03787
 38 Re    0.00000   -0.03035    0.07894
 39 O    -0.03608   -0.02125   -0.03157
 40 O     0.03608   -0.02125   -0.03157
 41 O     0.00000   -0.13159    0.38623
 42 O     0.00000   -0.04863   -0.08147
 43 Re    0.00000   -0.20326    0.19876
 44 Re    0.00000   -0.70615   -0.88416
 45 O     0.31310   -0.45830   -0.32057
 46 O    -0.31310   -0.45830   -0.32057
 47 O    -0.00000    0.02074   -0.05810
 48 O     0.00000   -0.01941    0.15706
 49 Re    0.00000   -0.09165   -2.96234
 50 Re   -0.00000    0.02852    1.95275
 51 O     3.38047    0.04239   -0.45384
 52 O    -3.38047    0.04239   -0.45384
 53 O     0.00000   -0.01598    3.48801
 54 O     0.00000   -0.08194   -3.00944
 55 Re   -0.00000    0.07677   -0.18003
 56 Re   -0.00000    0.00430   -0.43711
 57 O     3.43535    0.09140   -0.14645
 58 O    -3.43535    0.09140   -0.14645
 59 O     0.00000   -0.10306    2.62613
 60 O     0.00000   -0.09595   -0.03573
 61 Re   -0.00000    0.08325    0.15334
 62 Re    0.00000    0.01178   -0.00054
 63 O    -0.02018    0.01652   -0.03319
 64 O     0.02018    0.01652   -0.03319
 65 O    -0.00000    0.15722   -0.01953
 66 O     0.00000   -0.02204   -0.01484
 67 Re   -0.00000    0.17263    0.26612
 68 Re    0.00000   -0.07863    0.47899
 69 O     0.00098    0.04735    0.12262
 70 O    -0.00098    0.04735    0.12262
 71 O     0.00000   -0.05551   -0.20979
 72 N    -0.00000    1.24184    0.13844
 73 N     0.00000   -0.09031   -0.44562
 74 O     0.00000   -0.00426   -0.59853
 75 O     0.00000   -0.20513    0.92622

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.225896   24.510530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.070440   25.104804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.915487   26.332279    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.605345   24.718145    ( 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  19:19:53  -3.70   +inf  -608.325463    3      1      
iter:   2  19:22:05  -3.19  -2.82  -609.617829    3      1      
iter:   3  19:24:18  -3.49  -1.98  -608.306898    3      1      
iter:   4  19:26:31  -4.10  -3.20  -608.303681    2      1      
iter:   5  19:28:45  -4.65  -3.84  -608.303340    2      1      
iter:   6  19:31:01  -4.97  -4.19  -608.303253    2      1      
iter:   7  19:33:15  -5.23  -4.24  -608.303243    2      1      
iter:   8  19:35:28  -5.40  -4.37  -608.303094    2      1      
iter:   9  19:37:41  -6.00  -3.82  -608.303353    2      1      
iter:  10  19:39:55  -6.05  -4.16  -608.303247    2      1      
iter:  11  19:42:09  -6.23  -4.25  -608.303189    2      1      
iter:  12  19:44:25  -6.23  -4.43  -608.303174    2      1      
iter:  13  19:46:39  -6.52  -4.75  -608.303165    2      1      
iter:  14  19:48:53  -6.65  -4.76  -608.303115    2      1      
iter:  15  19:51:06  -7.03  -4.42  -608.303338    2      1      
iter:  16  19:53:20  -7.00  -4.26  -608.303188    2      1      
iter:  17  19:55:34  -7.31  -4.92  -608.303194    2      1      
iter:  18  19:57:49  -7.42  -5.00  -608.303195    2      1      

Converged after 18 iterations.

Dipole moment: (-55.732259, -34.486604, -0.833833) |e|*Ang

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

Kinetic:       +566.372124
Potential:     -653.997570
External:        +0.000000
XC:            -546.948781
Entropy (-ST):   -1.701223
Local:          +27.121644
--------------------------
Free energy:   -609.153806
Extrapolated:  -608.303195

Fermi level: -5.94269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.98082    0.13204
  0   310     -5.97067    0.12655
  0   311     -5.96967    0.12601
  0   312     -5.93819    0.10861

  1   309     -6.15375    0.39641
  1   310     -6.12201    0.38103
  1   311     -6.04822    0.32969
  1   312     -6.04661    0.32831



Forces in eV/Ang:
  0 O     0.00000   -0.00291    0.09819
  1 Re   -0.00000    0.14234   -2.96742
  2 Re    0.00000   -0.02447    1.95778
  3 O     3.37895    0.00225   -0.49331
  4 O    -3.37895    0.00225   -0.49331
  5 O     0.00000   -0.13497    3.48083
  6 O    -0.00000    0.10653   -3.01734
  7 Re    0.00000   -0.03848   -0.24795
  8 Re   -0.00000    0.31518   -0.98305
  9 O     3.42221   -0.06266   -0.15410
 10 O    -3.42221   -0.06266   -0.15410
 11 O    -0.00000    0.20350    2.71548
 12 O    -0.00000    0.05742    0.09220
 13 Re    0.00000   -0.05958    0.03940
 14 Re    0.00000   -0.01640    0.00406
 15 O     0.01568   -0.00042    0.00604
 16 O    -0.01568   -0.00042    0.00604
 17 O     0.00000   -0.31642    0.25614
 18 O     0.00000    0.00369    0.00342
 19 Re    0.00000   -0.04335    0.14613
 20 Re   -0.00000    0.44450   -0.53015
 21 O     0.02584    0.25770    0.21428
 22 O    -0.02584    0.25770    0.21428
 23 O    -0.00000    0.07490   -0.30682
 24 O    -0.00000    0.01870    0.12948
 25 Re    0.00000   -0.01629   -3.01258
 26 Re    0.00000   -0.00413    2.05916
 27 O     3.38543   -0.04440   -0.45337
 28 O    -3.38543   -0.04440   -0.45337
 29 O    -0.00000    0.08203    3.48667
 30 O     0.00000   -0.02663   -3.05551
 31 Re    0.00000   -0.05494   -0.22426
 32 Re    0.00000   -0.22035   -1.05746
 33 O     3.58373   -0.04450   -0.26230
 34 O    -3.58373   -0.04450   -0.26230
 35 O     0.00000   -0.04990    2.89498
 36 O     0.00000   -0.05302   -0.00520
 37 Re   -0.00000    0.15645    0.03907
 38 Re    0.00000   -0.03027    0.07961
 39 O    -0.03602   -0.02117   -0.03181
 40 O     0.03602   -0.02117   -0.03181
 41 O     0.00000   -0.13083    0.38672
 42 O     0.00000   -0.04890   -0.08135
 43 Re    0.00000   -0.20253    0.19847
 44 Re    0.00000   -0.70060   -0.88172
 45 O     0.32076   -0.45989   -0.32559
 46 O    -0.32076   -0.45989   -0.32559
 47 O    -0.00000    0.02093   -0.05951
 48 O     0.00000   -0.01940    0.15751
 49 Re    0.00000   -0.09172   -2.96263
 50 Re   -0.00000    0.02852    1.95294
 51 O     3.38092    0.04239   -0.45408
 52 O    -3.38092    0.04239   -0.45408
 53 O     0.00000   -0.01583    3.48756
 54 O     0.00000   -0.08205   -3.00886
 55 Re   -0.00000    0.07675   -0.17976
 56 Re   -0.00000    0.00416   -0.43738
 57 O     3.43520    0.09140   -0.14635
 58 O    -3.43520    0.09140   -0.14635
 59 O     0.00000   -0.10305    2.62636
 60 O     0.00000   -0.09611   -0.03560
 61 Re   -0.00000    0.08275    0.15382
 62 Re    0.00000    0.01166    0.00011
 63 O    -0.02017    0.01647   -0.03324
 64 O     0.02017    0.01647   -0.03324
 65 O    -0.00000    0.15726   -0.01891
 66 O     0.00000   -0.02190   -0.01435
 67 Re   -0.00000    0.17277    0.26690
 68 Re    0.00000   -0.07754    0.48065
 69 O    -0.00109    0.04549    0.12714
 70 O     0.00109    0.04549    0.12714
 71 O     0.00000   -0.05558   -0.21085
 72 N    -0.00000    1.30508    0.19280
 73 N     0.00000   -0.10225   -0.35217
 74 O     0.00000   -0.02914   -0.64259
 75 O     0.00000   -0.23983    0.89467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.227993   24.512228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.070915   25.106889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.916475   26.332166    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.604915   24.716217    ( 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  20:08:38  -4.09   +inf  -608.307097    2      1      
iter:   2  20:10:52  -3.93  -3.22  -608.510334    3      1      
iter:   3  20:13:05  -4.20  -2.38  -608.305120    3      1      
iter:   4  20:15:18  -4.63  -3.31  -608.303736    2      1      
iter:   5  20:17:33  -5.21  -3.92  -608.303568    2      1      
iter:   6  20:19:47  -5.35  -4.16  -608.303470    2      1      
iter:   7  20:22:00  -5.58  -4.29  -608.303484    2      1      
iter:   8  20:24:14  -5.89  -4.38  -608.304000    2      1      
iter:   9  20:26:30  -5.97  -3.80  -608.303328    2      1      
iter:  10  20:28:44  -5.95  -3.80  -608.303379    2      1      
iter:  11  20:30:59  -6.04  -3.98  -608.303388    2      1      
iter:  12  20:33:14  -6.26  -4.64  -608.303389    2      1      
iter:  13  20:35:30  -6.46  -4.71  -608.303383    2      1      
iter:  14  20:37:46  -6.76  -4.80  -608.303449    2      1      
iter:  15  20:40:03  -7.31  -4.65  -608.303343    2      1      
iter:  16  20:42:18  -7.47  -4.51  -608.303381    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732213, -34.488162, -0.828468) |e|*Ang

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

Kinetic:       +566.639256
Potential:     -654.206002
External:        +0.000000
XC:            -547.013465
Entropy (-ST):   -1.701334
Local:          +27.127498
--------------------------
Free energy:   -609.154048
Extrapolated:  -608.303381

Fermi level: -5.93759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97587    0.13212
  0   310     -5.96543    0.12648
  0   311     -5.96472    0.12609
  0   312     -5.93278    0.10844

  1   309     -6.14876    0.39646
  1   310     -6.11701    0.38109
  1   311     -6.04298    0.32957
  1   312     -6.04150    0.32831



Forces in eV/Ang:
  0 O     0.00000   -0.00290    0.09761
  1 Re   -0.00000    0.14243   -2.96717
  2 Re    0.00000   -0.02450    1.95730
  3 O     3.37909    0.00225   -0.49326
  4 O    -3.37909    0.00225   -0.49326
  5 O     0.00000   -0.13493    3.48078
  6 O    -0.00000    0.10663   -3.01767
  7 Re    0.00000   -0.03848   -0.24783
  8 Re   -0.00000    0.31521   -0.98328
  9 O     3.42258   -0.06259   -0.15398
 10 O    -3.42258   -0.06259   -0.15398
 11 O    -0.00000    0.20349    2.71575
 12 O    -0.00000    0.05731    0.09302
 13 Re    0.00000   -0.05991    0.04024
 14 Re    0.00000   -0.01625    0.00483
 15 O     0.01560   -0.00046    0.00665
 16 O    -0.01560   -0.00046    0.00665
 17 O     0.00000   -0.31613    0.25787
 18 O     0.00000    0.00360    0.00346
 19 Re    0.00000   -0.04284    0.14597
 20 Re   -0.00000    0.45215   -0.51595
 21 O     0.02530    0.25811    0.21572
 22 O    -0.02530    0.25811    0.21572
 23 O    -0.00000    0.07519   -0.30539
 24 O    -0.00000    0.01869    0.12895
 25 Re    0.00000   -0.01636   -3.01226
 26 Re    0.00000   -0.00413    2.05871
 27 O     3.38559   -0.04441   -0.45329
 28 O    -3.38559   -0.04441   -0.45329
 29 O    -0.00000    0.08205    3.48650
 30 O     0.00000   -0.02664   -3.05580
 31 Re    0.00000   -0.05493   -0.22415
 32 Re    0.00000   -0.22049   -1.05747
 33 O     3.58399   -0.04455   -0.26216
 34 O    -3.58399   -0.04455   -0.26216
 35 O     0.00000   -0.04992    2.89546
 36 O     0.00000   -0.05310   -0.00418
 37 Re   -0.00000    0.15715    0.03910
 38 Re    0.00000   -0.03045    0.08022
 39 O    -0.03608   -0.02124   -0.03117
 40 O     0.03608   -0.02124   -0.03117
 41 O     0.00000   -0.13109    0.38860
 42 O     0.00000   -0.04894   -0.08163
 43 Re    0.00000   -0.20407    0.20060
 44 Re    0.00000   -0.71864   -0.90902
 45 O     0.31688   -0.45883   -0.31907
 46 O    -0.31688   -0.45883   -0.31907
 47 O    -0.00000    0.02084   -0.05716
 48 O     0.00000   -0.01940    0.15693
 49 Re    0.00000   -0.09174   -2.96235
 50 Re   -0.00000    0.02855    1.95248
 51 O     3.38106    0.04239   -0.45401
 52 O    -3.38106    0.04239   -0.45401
 53 O     0.00000   -0.01586    3.48737
 54 O     0.00000   -0.08211   -3.00921
 55 Re   -0.00000    0.07671   -0.17959
 56 Re   -0.00000    0.00425   -0.43751
 57 O     3.43549    0.09136   -0.14621
 58 O    -3.43549    0.09136   -0.14621
 59 O     0.00000   -0.10304    2.62668
 60 O     0.00000   -0.09590   -0.03526
 61 Re   -0.00000    0.08252    0.15498
 62 Re    0.00000    0.01166    0.00063
 63 O    -0.02017    0.01653   -0.03281
 64 O     0.02017    0.01653   -0.03281
 65 O    -0.00000    0.15752   -0.01916
 66 O     0.00000   -0.02141   -0.01442
 67 Re   -0.00000    0.17348    0.26702
 68 Re    0.00000   -0.07661    0.47863
 69 O     0.00029    0.04647    0.12669
 70 O    -0.00029    0.04647    0.12669
 71 O     0.00000   -0.05602   -0.20944
 72 N    -0.00000    1.18505    0.10201
 73 N     0.00000   -0.05022   -0.52106
 74 O     0.00000   -0.05230   -0.49477
 75 O     0.00000   -0.14631    0.95048

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.229662   24.512716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.072714   25.108190    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.920085   26.333277    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.604810   24.715073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:38  -4.12   +inf  -608.334112    3      1      
iter:   2  21:04:51  -3.16  -2.79  -609.781830    3      1      
iter:   3  21:07:04  -3.45  -1.94  -608.306030    3      1      
iter:   4  21:09:17  -4.08  -3.30  -608.303212    3      1      
iter:   5  21:11:32  -4.66  -3.80  -608.302973    2      1      
iter:   6  21:13:47  -4.99  -4.29  -608.302850    2      1      
iter:   7  21:16:01  -5.25  -4.44  -608.302832    2      1      
iter:   8  21:18:14  -5.65  -4.56  -608.302746    2      1      
iter:   9  21:20:27  -5.79  -4.37  -608.303020    2      1      
iter:  10  21:22:41  -6.18  -4.10  -608.302734    2      1      
iter:  11  21:24:56  -6.23  -4.53  -608.302765    2      1      
iter:  12  21:27:11  -6.60  -4.84  -608.302756    2      1      
iter:  13  21:29:25  -6.82  -4.85  -608.302757    2      1      
iter:  14  21:31:39  -7.03  -4.82  -608.302765    2      1      
iter:  15  21:33:54  -7.09  -5.04  -608.302822    2      1      
iter:  16  21:36:09  -7.60  -4.71  -608.302758    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732209, -34.488160, -0.827624) |e|*Ang

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

Kinetic:       +566.836333
Potential:     -654.360747
External:        +0.000000
XC:            -547.052468
Entropy (-ST):   -1.701352
Local:          +27.124799
--------------------------
Free energy:   -609.153434
Extrapolated:  -608.302758

Fermi level: -5.93661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97480    0.13207
  0   310     -5.96449    0.12650
  0   311     -5.96364    0.12604
  0   312     -5.93190    0.10849

  1   309     -6.14777    0.39646
  1   310     -6.11601    0.38107
  1   311     -6.04204    0.32959
  1   312     -6.04054    0.32832



Forces in eV/Ang:
  0 O     0.00000   -0.00288    0.09789
  1 Re   -0.00000    0.14239   -2.96665
  2 Re    0.00000   -0.02450    1.95770
  3 O     3.37896    0.00225   -0.49290
  4 O    -3.37896    0.00225   -0.49290
  5 O     0.00000   -0.13494    3.48127
  6 O    -0.00000    0.10656   -3.01663
  7 Re    0.00000   -0.03849   -0.24777
  8 Re   -0.00000    0.31511   -0.98343
  9 O     3.42244   -0.06262   -0.15347
 10 O    -3.42244   -0.06262   -0.15347
 11 O    -0.00000    0.20360    2.71520
 12 O    -0.00000    0.05720    0.09238
 13 Re    0.00000   -0.06045    0.04019
 14 Re    0.00000   -0.01644    0.00416
 15 O     0.01547   -0.00047    0.00668
 16 O    -0.01547   -0.00047    0.00668
 17 O     0.00000   -0.31589    0.25814
 18 O     0.00000    0.00351    0.00326
 19 Re    0.00000   -0.04250    0.14498
 20 Re   -0.00000    0.45020   -0.52333
 21 O     0.02546    0.25820    0.21540
 22 O    -0.02546    0.25820    0.21540
 23 O    -0.00000    0.07465   -0.30458
 24 O    -0.00000    0.01866    0.12924
 25 Re    0.00000   -0.01642   -3.01174
 26 Re    0.00000   -0.00414    2.05900
 27 O     3.38545   -0.04442   -0.45293
 28 O    -3.38545   -0.04442   -0.45293
 29 O    -0.00000    0.08203    3.48691
 30 O     0.00000   -0.02657   -3.05470
 31 Re    0.00000   -0.05494   -0.22427
 32 Re    0.00000   -0.22045   -1.05748
 33 O     3.58385   -0.04457   -0.26165
 34 O    -3.58385   -0.04457   -0.26165
 35 O     0.00000   -0.04998    2.89509
 36 O     0.00000   -0.05324   -0.00496
 37 Re   -0.00000    0.15787    0.03849
 38 Re    0.00000   -0.03052    0.07923
 39 O    -0.03632   -0.02128   -0.03086
 40 O     0.03632   -0.02128   -0.03086
 41 O     0.00000   -0.13178    0.38709
 42 O     0.00000   -0.04881   -0.08183
 43 Re    0.00000   -0.20475    0.19820
 44 Re    0.00000   -0.71689   -0.92981
 45 O     0.31630   -0.45905   -0.31797
 46 O    -0.31630   -0.45905   -0.31797
 47 O    -0.00000    0.02102   -0.05717
 48 O     0.00000   -0.01939    0.15717
 49 Re    0.00000   -0.09165   -2.96185
 50 Re   -0.00000    0.02856    1.95284
 51 O     3.38093    0.04240   -0.45365
 52 O    -3.38093    0.04240   -0.45365
 53 O     0.00000   -0.01586    3.48770
 54 O     0.00000   -0.08212   -3.00823
 55 Re   -0.00000    0.07670   -0.17960
 56 Re   -0.00000    0.00429   -0.43767
 57 O     3.43532    0.09140   -0.14564
 58 O    -3.43532    0.09140   -0.14564
 59 O     0.00000   -0.10313    2.62616
 60 O     0.00000   -0.09572   -0.03590
 61 Re   -0.00000    0.08273    0.15478
 62 Re    0.00000    0.01193   -0.00012
 63 O    -0.02024    0.01659   -0.03256
 64 O     0.02024    0.01659   -0.03256
 65 O    -0.00000    0.15705   -0.02028
 66 O     0.00000   -0.02158   -0.01431
 67 Re   -0.00000    0.17380    0.26489
 68 Re    0.00000   -0.07645    0.47799
 69 O     0.00100    0.04698    0.12626
 70 O    -0.00100    0.04698    0.12626
 71 O     0.00000   -0.05588   -0.20880
 72 N    -0.00000    1.15768    0.08130
 73 N     0.00000   -0.05552   -0.53956
 74 O     0.00000   -0.06907   -0.47895
 75 O     0.00000   -0.11306    0.97169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230651   24.512403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.074049   25.110204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.926572   26.334056    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.602234   24.714606    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:39  -3.72   +inf  -608.308848    2      1      
iter:   2  21:50:53  -3.82  -3.11  -608.481630    3      1      
iter:   3  21:53:07  -4.06  -2.38  -608.310237    2      1      
iter:   4  21:55:21  -4.56  -3.12  -608.301896    2      1      
iter:   5  21:57:36  -5.04  -3.70  -608.301833    2      1      
iter:   6  21:59:51  -5.24  -4.00  -608.301618    2      1      
iter:   7  22:02:05  -5.43  -4.21  -608.301638    2      1      
iter:   8  22:04:19  -5.73  -4.24  -608.301458    2      1      
iter:   9  22:06:34  -5.85  -4.22  -608.301884    2      1      
iter:  10  22:08:47  -5.93  -3.93  -608.301389    2      1      
iter:  11  22:11:01  -6.32  -4.18  -608.301564    2      1      
iter:  12  22:13:16  -6.32  -4.34  -608.301462    2      1      
iter:  13  22:15:30  -6.50  -4.53  -608.301454    2      1      
iter:  14  22:17:43  -6.82  -4.67  -608.301475    2      1      
iter:  15  22:19:57  -7.12  -4.82  -608.301535    2      1      
iter:  16  22:22:10  -7.54  -4.64  -608.301473    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732173, -34.488808, -0.825027) |e|*Ang

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

Kinetic:       +567.213726
Potential:     -654.652158
External:        +0.000000
XC:            -547.140389
Entropy (-ST):   -1.701415
Local:          +27.128055
--------------------------
Free energy:   -609.152181
Extrapolated:  -608.301473

Fermi level: -5.93420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97242    0.13209
  0   310     -5.96204    0.12648
  0   311     -5.96127    0.12606
  0   312     -5.92940    0.10845

  1   309     -6.14539    0.39647
  1   310     -6.11364    0.38109
  1   311     -6.03958    0.32956
  1   312     -6.03814    0.32832



Forces in eV/Ang:
  0 O     0.00000   -0.00286    0.09760
  1 Re   -0.00000    0.14236   -2.96635
  2 Re    0.00000   -0.02451    1.95749
  3 O     3.37906    0.00225   -0.49290
  4 O    -3.37906    0.00225   -0.49290
  5 O     0.00000   -0.13485    3.48157
  6 O    -0.00000    0.10663   -3.01662
  7 Re    0.00000   -0.03845   -0.24751
  8 Re   -0.00000    0.31487   -0.98343
  9 O     3.42253   -0.06261   -0.15351
 10 O    -3.42253   -0.06261   -0.15351
 11 O    -0.00000    0.20361    2.71551
 12 O    -0.00000    0.05735    0.09343
 13 Re    0.00000   -0.06022    0.04122
 14 Re    0.00000   -0.01635    0.00473
 15 O     0.01549   -0.00048    0.00658
 16 O    -0.01549   -0.00048    0.00658
 17 O     0.00000   -0.31523    0.25964
 18 O     0.00000    0.00330    0.00319
 19 Re    0.00000   -0.04204    0.14468
 20 Re   -0.00000    0.44576   -0.52289
 21 O     0.02525    0.25840    0.21611
 22 O    -0.02525    0.25840    0.21611
 23 O    -0.00000    0.07481   -0.30413
 24 O    -0.00000    0.01867    0.12902
 25 Re    0.00000   -0.01652   -3.01142
 26 Re    0.00000   -0.00413    2.05885
 27 O     3.38557   -0.04442   -0.45292
 28 O    -3.38557   -0.04442   -0.45292
 29 O    -0.00000    0.08202    3.48716
 30 O     0.00000   -0.02658   -3.05472
 31 Re    0.00000   -0.05492   -0.22395
 32 Re    0.00000   -0.22040   -1.05719
 33 O     3.58379   -0.04457   -0.26169
 34 O    -3.58379   -0.04457   -0.26169
 35 O     0.00000   -0.04993    2.89549
 36 O     0.00000   -0.05341   -0.00422
 37 Re   -0.00000    0.15886    0.03806
 38 Re    0.00000   -0.03056    0.07986
 39 O    -0.03628   -0.02132   -0.03130
 40 O     0.03628   -0.02132   -0.03130
 41 O     0.00000   -0.13253    0.38750
 42 O     0.00000   -0.04863   -0.08175
 43 Re    0.00000   -0.20573    0.19740
 44 Re    0.00000   -0.71487   -0.96575
 45 O     0.31918   -0.46005   -0.31697
 46 O    -0.31918   -0.46005   -0.31697
 47 O    -0.00000    0.02134   -0.05595
 48 O     0.00000   -0.01941    0.15689
 49 Re    0.00000   -0.09153   -2.96155
 50 Re   -0.00000    0.02856    1.95263
 51 O     3.38104    0.04240   -0.45364
 52 O    -3.38104    0.04240   -0.45364
 53 O     0.00000   -0.01591    3.48802
 54 O     0.00000   -0.08216   -3.00819
 55 Re   -0.00000    0.07665   -0.17932
 56 Re   -0.00000    0.00444   -0.43754
 57 O     3.43532    0.09140   -0.14568
 58 O    -3.43532    0.09140   -0.14568
 59 O     0.00000   -0.10315    2.62635
 60 O     0.00000   -0.09573   -0.03544
 61 Re   -0.00000    0.08226    0.15558
 62 Re    0.00000    0.01187    0.00028
 63 O    -0.02022    0.01665   -0.03290
 64 O     0.02022    0.01665   -0.03290
 65 O    -0.00000    0.15696   -0.02094
 66 O     0.00000   -0.02155   -0.01442
 67 Re   -0.00000    0.17408    0.26409
 68 Re    0.00000   -0.07534    0.47964
 69 O     0.00112    0.04710    0.12837
 70 O    -0.00112    0.04710    0.12837
 71 O     0.00000   -0.05597   -0.20807
 72 N    -0.00000    1.07511    0.06331
 73 N     0.00000   -0.03579   -0.66551
 74 O     0.00000   -0.08239   -0.35969
 75 O     0.00000   -0.03374    0.99947

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.231264   24.511707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.076170   25.110747    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.935575   26.337346    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.600637   24.714993    ( 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  22:44:59  -3.51   +inf  -608.335855    3      1      
iter:   2  22:47:12  -3.06  -2.77  -610.006556    3      1      
iter:   3  22:49:27  -3.39  -1.91  -608.301362    3      1      
iter:   4  22:51:40  -4.06  -3.52  -608.301069    2      1      
iter:   5  22:53:56  -4.47  -3.63  -608.300640    2      1      
iter:   6  22:56:11  -4.72  -3.74  -608.300193    2      1      
iter:   7  22:58:24  -5.11  -4.27  -608.300248    2      1      
iter:   8  23:00:38  -5.33  -4.35  -608.300465    2      1      
iter:   9  23:02:53  -5.85  -4.02  -608.300120    2      1      
iter:  10  23:05:07  -5.78  -3.77  -608.300299    2      1      
iter:  11  23:07:21  -5.95  -4.18  -608.300175    2      1      
iter:  12  23:09:36  -5.96  -4.23  -608.300177    2      1      
iter:  13  23:11:49  -6.13  -4.64  -608.300162    2      1      
iter:  14  23:14:03  -6.45  -4.72  -608.300218    2      1      
iter:  15  23:16:17  -6.90  -4.49  -608.300045    2      1      
iter:  16  23:18:30  -6.94  -4.20  -608.300200    2      1      
iter:  17  23:20:43  -7.23  -4.60  -608.300152    2      1      
iter:  18  23:22:58  -7.35  -4.83  -608.300169    2      1      
iter:  19  23:25:14  -7.39  -5.00  -608.300163    2      1      
iter:  20  23:27:29  -7.51  -5.14  -608.300173    2      1      

Converged after 20 iterations.

Dipole moment: (-55.732179, -34.486014, -0.830550) |e|*Ang

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

Kinetic:       +567.288303
Potential:     -654.711076
External:        +0.000000
XC:            -547.150792
Entropy (-ST):   -1.701356
Local:          +27.124069
--------------------------
Free energy:   -609.150852
Extrapolated:  -608.300173

Fermi level: -5.93968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97778    0.13203
  0   310     -5.96776    0.12661
  0   311     -5.96666    0.12601
  0   312     -5.93515    0.10859

  1   309     -6.15062    0.39636
  1   310     -6.11908    0.38107
  1   311     -6.04512    0.32960
  1   312     -6.04370    0.32839



Forces in eV/Ang:
  0 O     0.00000   -0.00287    0.09812
  1 Re   -0.00000    0.14229   -2.96769
  2 Re    0.00000   -0.02449    1.95655
  3 O     3.37865    0.00225   -0.49343
  4 O    -3.37865    0.00225   -0.49343
  5 O     0.00000   -0.13470    3.48048
  6 O    -0.00000    0.10651   -3.01860
  7 Re    0.00000   -0.03846   -0.24843
  8 Re   -0.00000    0.31448   -0.98419
  9 O     3.42263   -0.06259   -0.15358
 10 O    -3.42263   -0.06259   -0.15358
 11 O    -0.00000    0.20364    2.71517
 12 O    -0.00000    0.05731    0.09304
 13 Re    0.00000   -0.06087    0.04156
 14 Re    0.00000   -0.01660    0.00438
 15 O     0.01548   -0.00047    0.00682
 16 O    -0.01548   -0.00047    0.00682
 17 O     0.00000   -0.31501    0.26124
 18 O     0.00000    0.00359    0.00306
 19 Re    0.00000   -0.04208    0.14550
 20 Re   -0.00000    0.44227   -0.53396
 21 O     0.02519    0.25832    0.21498
 22 O    -0.02519    0.25832    0.21498
 23 O    -0.00000    0.07481   -0.30515
 24 O    -0.00000    0.01868    0.12958
 25 Re    0.00000   -0.01657   -3.01274
 26 Re    0.00000   -0.00412    2.05792
 27 O     3.38516   -0.04441   -0.45345
 28 O    -3.38516   -0.04441   -0.45345
 29 O    -0.00000    0.08197    3.48601
 30 O     0.00000   -0.02657   -3.05664
 31 Re    0.00000   -0.05496   -0.22498
 32 Re    0.00000   -0.22022   -1.05786
 33 O     3.58381   -0.04456   -0.26180
 34 O    -3.58381   -0.04456   -0.26180
 35 O     0.00000   -0.04994    2.89493
 36 O     0.00000   -0.05360   -0.00481
 37 Re   -0.00000    0.15991    0.03730
 38 Re    0.00000   -0.03062    0.07943
 39 O    -0.03634   -0.02128   -0.03096
 40 O     0.03634   -0.02128   -0.03096
 41 O     0.00000   -0.13377    0.38570
 42 O     0.00000   -0.04857   -0.08197
 43 Re    0.00000   -0.20668    0.19773
 44 Re    0.00000   -0.70749   -0.98891
 45 O     0.32090   -0.46119   -0.31723
 46 O    -0.32090   -0.46119   -0.31723
 47 O    -0.00000    0.02155   -0.05646
 48 O     0.00000   -0.01941    0.15740
 49 Re    0.00000   -0.09142   -2.96287
 50 Re   -0.00000    0.02854    1.95167
 51 O     3.38063    0.04240   -0.45417
 52 O    -3.38063    0.04240   -0.45417
 53 O     0.00000   -0.01597    3.48700
 54 O     0.00000   -0.08207   -3.01016
 55 Re   -0.00000    0.07670   -0.18027
 56 Re   -0.00000    0.00448   -0.43806
 57 O     3.43536    0.09137   -0.14577
 58 O    -3.43536    0.09137   -0.14577
 59 O     0.00000   -0.10318    2.62599
 60 O     0.00000   -0.09566   -0.03571
 61 Re   -0.00000    0.08252    0.15558
 62 Re    0.00000    0.01210   -0.00010
 63 O    -0.02025    0.01664   -0.03257
 64 O     0.02025    0.01664   -0.03257
 65 O    -0.00000    0.15632   -0.02155
 66 O     0.00000   -0.02197   -0.01449
 67 Re   -0.00000    0.17491    0.26405
 68 Re    0.00000   -0.07489    0.47905
 69 O     0.00096    0.04694    0.12901
 70 O    -0.00096    0.04694    0.12901
 71 O     0.00000   -0.05594   -0.20868
 72 N    -0.00000    1.06618    0.05406
 73 N     0.00000   -0.07043   -0.52490
 74 O     0.00000   -0.07815   -0.45688
 75 O     0.00000   -0.00878    1.01024

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230113   24.510953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.075157   25.110842    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.936430   26.337598    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.600925   24.716533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:41:37  -4.51   +inf  -608.302462    2      1      
iter:   2  23:43:50  -4.38  -3.31  -608.331253    2      1      
iter:   3  23:46:04  -4.55  -2.79  -608.309445    2      1      
iter:   4  23:48:17  -5.02  -3.00  -608.300681    2      1      
iter:   5  23:50:32  -5.60  -3.92  -608.300181    2      1      
iter:   6  23:52:47  -5.73  -4.33  -608.300146    2      1      
iter:   7  23:55:01  -6.05  -4.57  -608.300140    2      1      
iter:   8  23:57:15  -6.41  -4.56  -608.300155    2      1      
iter:   9  23:59:30  -6.44  -4.69  -608.300216    2      1      
iter:  10  00:01:45  -6.72  -4.71  -608.300100    1      1      
iter:  11  00:04:00  -6.82  -4.37  -608.300212    2      1      
iter:  12  00:06:15  -7.14  -4.64  -608.300161    2      1      
iter:  13  00:08:30  -7.21  -4.82  -608.300188    2      1      
iter:  14  00:10:44  -7.34  -4.94  -608.300168    2      1      
iter:  15  00:13:01  -7.56  -5.29  -608.300177    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732213, -34.487032, -0.831688) |e|*Ang

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

Kinetic:       +567.158713
Potential:     -654.613947
External:        +0.000000
XC:            -547.117807
Entropy (-ST):   -1.701328
Local:          +27.123528
--------------------------
Free energy:   -609.150841
Extrapolated:  -608.300177

Fermi level: -5.94074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97882    0.13202
  0   310     -5.96879    0.12659
  0   311     -5.96770    0.12600
  0   312     -5.93622    0.10860

  1   309     -6.15170    0.39637
  1   310     -6.12009    0.38105
  1   311     -6.04621    0.32964
  1   312     -6.04475    0.32839



Forces in eV/Ang:
  0 O     0.00000   -0.00289    0.09818
  1 Re   -0.00000    0.14222   -2.96767
  2 Re    0.00000   -0.02449    1.95692
  3 O     3.37878    0.00225   -0.49333
  4 O    -3.37878    0.00225   -0.49333
  5 O     0.00000   -0.13457    3.48063
  6 O    -0.00000    0.10648   -3.01814
  7 Re    0.00000   -0.03845   -0.24827
  8 Re   -0.00000    0.31428   -0.98401
  9 O     3.42258   -0.06260   -0.15388
 10 O    -3.42258   -0.06260   -0.15388
 11 O    -0.00000    0.20360    2.71515
 12 O    -0.00000    0.05746    0.09330
 13 Re    0.00000   -0.06056    0.04164
 14 Re    0.00000   -0.01648    0.00390
 15 O     0.01548   -0.00044    0.00637
 16 O    -0.01548   -0.00044    0.00637
 17 O     0.00000   -0.31509    0.26162
 18 O     0.00000    0.00369    0.00312
 19 Re    0.00000   -0.04233    0.14579
 20 Re   -0.00000    0.44038   -0.53843
 21 O     0.02529    0.25830    0.21485
 22 O    -0.02529    0.25830    0.21485
 23 O    -0.00000    0.07465   -0.30512
 24 O    -0.00000    0.01870    0.12963
 25 Re    0.00000   -0.01659   -3.01273
 26 Re    0.00000   -0.00412    2.05825
 27 O     3.38528   -0.04441   -0.45336
 28 O    -3.38528   -0.04441   -0.45336
 29 O    -0.00000    0.08193    3.48613
 30 O     0.00000   -0.02658   -3.05624
 31 Re    0.00000   -0.05498   -0.22464
 32 Re    0.00000   -0.22016   -1.05770
 33 O     3.58369   -0.04453   -0.26209
 34 O    -3.58369   -0.04453   -0.26209
 35 O     0.00000   -0.04991    2.89487
 36 O     0.00000   -0.05352   -0.00469
 37 Re   -0.00000    0.15996    0.03617
 38 Re    0.00000   -0.03062    0.07920
 39 O    -0.03633   -0.02132   -0.03146
 40 O     0.03633   -0.02132   -0.03146
 41 O     0.00000   -0.13413    0.38628
 42 O     0.00000   -0.04853   -0.08193
 43 Re    0.00000   -0.20587    0.19788
 44 Re    0.00000   -0.69850   -0.96129
 45 O     0.32442   -0.46248   -0.32197
 46 O    -0.32442   -0.46248   -0.32197
 47 O    -0.00000    0.02163   -0.05684
 48 O     0.00000   -0.01939    0.15745
 49 Re    0.00000   -0.09133   -2.96284
 50 Re   -0.00000    0.02853    1.95204
 51 O     3.38075    0.04239   -0.45407
 52 O    -3.38075    0.04239   -0.45407
 53 O     0.00000   -0.01605    3.48734
 54 O     0.00000   -0.08203   -3.00967
 55 Re   -0.00000    0.07671   -0.18002
 56 Re   -0.00000    0.00458   -0.43777
 57 O     3.43527    0.09137   -0.14610
 58 O    -3.43527    0.09137   -0.14610
 59 O     0.00000   -0.10315    2.62595
 60 O     0.00000   -0.09582   -0.03573
 61 Re   -0.00000    0.08284    0.15499
 62 Re    0.00000    0.01200   -0.00049
 63 O    -0.02023    0.01662   -0.03302
 64 O     0.02023    0.01662   -0.03302
 65 O    -0.00000    0.15621   -0.02153
 66 O     0.00000   -0.02212   -0.01443
 67 Re   -0.00000    0.17422    0.26463
 68 Re    0.00000   -0.07611    0.47946
 69 O    -0.00013    0.04647    0.12889
 70 O     0.00013    0.04647    0.12889
 71 O     0.00000   -0.05541   -0.20900
 72 N    -0.00000    1.13098    0.13163
 73 N     0.00000   -0.02476   -0.54591
 74 O     0.00000   -0.07809   -0.44449
 75 O     0.00000   -0.08166    0.97415

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.229933   24.511129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.075749   25.111964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.940625   26.340724    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.603024   24.718402    ( 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  00:28:32  -3.87   +inf  -608.308679    3      1      
iter:   2  00:30:44  -3.94  -3.16  -608.428657    3      1      
iter:   3  00:32:58  -4.15  -2.46  -608.321770    3      1      
iter:   4  00:35:10  -4.60  -2.87  -608.300122    2      1      
iter:   5  00:37:24  -5.03  -3.89  -608.299273    2      1      
iter:   6  00:39:39  -5.09  -3.87  -608.299010    2      1      
iter:   7  00:41:52  -5.51  -4.15  -608.299024    2      1      
iter:   8  00:44:05  -5.90  -4.19  -608.299015    2      1      
iter:   9  00:46:18  -5.94  -4.17  -608.299453    2      1      
iter:  10  00:48:32  -6.29  -3.97  -608.299073    2      1      
iter:  11  00:50:46  -6.62  -4.41  -608.299044    2      1      
iter:  12  00:53:03  -6.55  -4.35  -608.299121    2      1      
iter:  13  00:55:17  -6.45  -4.46  -608.299101    2      1      
iter:  14  00:57:31  -6.63  -4.68  -608.299068    2      1      
iter:  15  00:59:44  -7.12  -4.93  -608.299106    2      1      
iter:  16  01:01:57  -7.47  -4.68  -608.299033    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732260, -34.486773, -0.837126) |e|*Ang

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

Kinetic:       +566.825298
Potential:     -654.359951
External:        +0.000000
XC:            -547.035312
Entropy (-ST):   -1.701389
Local:          +27.121627
--------------------------
Free energy:   -609.149728
Extrapolated:  -608.299033

Fermi level: -5.94530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.98341    0.13203
  0   310     -5.97306    0.12643
  0   311     -5.97225    0.12599
  0   312     -5.94055    0.10847

  1   309     -6.15662    0.39652
  1   310     -6.12468    0.38106
  1   311     -6.05085    0.32970
  1   312     -6.04917    0.32826



Forces in eV/Ang:
  0 O     0.00000   -0.00290    0.09774
  1 Re   -0.00000    0.14224   -2.96607
  2 Re    0.00000   -0.02449    1.96011
  3 O     3.37924    0.00225   -0.49231
  4 O    -3.37924    0.00225   -0.49231
  5 O     0.00000   -0.13458    3.48262
  6 O    -0.00000    0.10658   -3.01477
  7 Re    0.00000   -0.03850   -0.24724
  8 Re   -0.00000    0.31420   -0.98286
  9 O     3.42238   -0.06263   -0.15342
 10 O    -3.42238   -0.06263   -0.15342
 11 O    -0.00000    0.20354    2.71506
 12 O    -0.00000    0.05775    0.09332
 13 Re    0.00000   -0.06073    0.04239
 14 Re    0.00000   -0.01618    0.00391
 15 O     0.01546   -0.00048    0.00647
 16 O    -0.01546   -0.00048    0.00647
 17 O     0.00000   -0.31532    0.26410
 18 O     0.00000    0.00367    0.00347
 19 Re    0.00000   -0.04297    0.14557
 20 Re   -0.00000    0.44093   -0.54506
 21 O     0.02526    0.25817    0.21391
 22 O    -0.02526    0.25817    0.21391
 23 O    -0.00000    0.07448   -0.30649
 24 O    -0.00000    0.01870    0.12922
 25 Re    0.00000   -0.01666   -3.01110
 26 Re    0.00000   -0.00412    2.06136
 27 O     3.38574   -0.04440   -0.45236
 28 O    -3.38574   -0.04440   -0.45236
 29 O    -0.00000    0.08200    3.48802
 30 O     0.00000   -0.02658   -3.05288
 31 Re    0.00000   -0.05495   -0.22362
 32 Re    0.00000   -0.22030   -1.05659
 33 O     3.58348   -0.04451   -0.26166
 34 O    -3.58348   -0.04451   -0.26166
 35 O     0.00000   -0.04988    2.89483
 36 O     0.00000   -0.05380   -0.00455
 37 Re   -0.00000    0.16086    0.03523
 38 Re    0.00000   -0.03061    0.07929
 39 O    -0.03641   -0.02137   -0.03149
 40 O     0.03641   -0.02137   -0.03149
 41 O     0.00000   -0.13529    0.38629
 42 O     0.00000   -0.04853   -0.08229
 43 Re    0.00000   -0.20509    0.19914
 44 Re    0.00000   -0.68926   -0.91946
 45 O     0.32378   -0.46285   -0.32319
 46 O    -0.32378   -0.46285   -0.32319
 47 O    -0.00000    0.02155   -0.05926
 48 O     0.00000   -0.01938    0.15701
 49 Re    0.00000   -0.09129   -2.96125
 50 Re   -0.00000    0.02853    1.95519
 51 O     3.38122    0.04239   -0.45307
 52 O    -3.38122    0.04239   -0.45307
 53 O     0.00000   -0.01613    3.48916
 54 O     0.00000   -0.08212   -3.00633
 55 Re   -0.00000    0.07671   -0.17904
 56 Re   -0.00000    0.00477   -0.43672
 57 O     3.43500    0.09141   -0.14564
 58 O    -3.43500    0.09141   -0.14564
 59 O     0.00000   -0.10309    2.62599
 60 O     0.00000   -0.09567   -0.03591
 61 Re   -0.00000    0.08304    0.15463
 62 Re    0.00000    0.01162   -0.00046
 63 O    -0.02016    0.01668   -0.03293
 64 O     0.02016    0.01668   -0.03293
 65 O    -0.00000    0.15675   -0.02063
 66 O     0.00000   -0.02197   -0.01408
 67 Re   -0.00000    0.17370    0.26521
 68 Re    0.00000   -0.07918    0.47794
 69 O    -0.00124    0.04599    0.12753
 70 O     0.00124    0.04599    0.12753
 71 O     0.00000   -0.05498   -0.21081
 72 N    -0.00000    1.19624    0.13366
 73 N     0.00000   -0.02037   -0.44965
 74 O     0.00000   -0.11688   -0.54307
 75 O     0.00000   -0.15002    0.92878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230770   24.512059    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.076604   25.113935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.940655   26.344000    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.607287   24.719574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:05  -3.78   +inf  -608.421634    3      1      
iter:   2  01:32:18  -2.54  -2.51  -614.014922    3      1      
iter:   3  01:34:33  -2.92  -1.66  -608.303278    3      1      
iter:   4  01:36:45  -3.63  -3.15  -608.299211    2      1      
iter:   5  01:38:59  -3.99  -3.70  -608.298639    2      1      
iter:   6  01:41:13  -4.34  -3.78  -608.298390    2      1      
iter:   7  01:43:27  -4.74  -3.65  -608.297945    2      1      
iter:   8  01:45:41  -5.03  -4.07  -608.298061    2      1      
iter:   9  01:47:54  -5.46  -4.06  -608.297779    2      1      
iter:  10  01:50:07  -5.61  -3.79  -608.297842    2      1      
iter:  11  01:52:21  -5.84  -4.30  -608.297785    2      1      
iter:  12  01:54:36  -6.03  -4.36  -608.297743    2      1      
iter:  13  01:56:51  -6.11  -4.18  -608.297788    2      1      
iter:  14  01:59:04  -6.28  -4.35  -608.297820    2      1      
iter:  15  02:01:17  -6.61  -4.49  -608.297704    2      1      
iter:  16  02:03:31  -6.68  -4.37  -608.297814    2      1      
iter:  17  02:05:45  -6.79  -4.58  -608.297780    2      1      
iter:  18  02:07:59  -7.00  -4.79  -608.297754    2      1      
iter:  19  02:10:08  -7.31  -4.86  -608.297785    2      1      
iter:  20  02:12:17  -7.51  -4.86  -608.297784    2      1      

Converged after 20 iterations.

Dipole moment: (-55.732288, -34.487346, -0.840333) |e|*Ang

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

Kinetic:       +566.348607
Potential:     -653.991671
External:        +0.000000
XC:            -546.926325
Entropy (-ST):   -1.701293
Local:          +27.122252
--------------------------
Free energy:   -609.148430
Extrapolated:  -608.297784

Fermi level: -5.94881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.98692    0.13203
  0   310     -5.97688    0.12661
  0   311     -5.97577    0.12600
  0   312     -5.94427    0.10859

  1   309     -6.15967    0.39633
  1   310     -6.12813    0.38103
  1   311     -6.05435    0.32970
  1   312     -6.05277    0.32834



Forces in eV/Ang:
  0 O     0.00000   -0.00282    0.09868
  1 Re   -0.00000    0.14226   -2.96813
  2 Re    0.00000   -0.02447    1.95768
  3 O     3.37841    0.00225   -0.49326
  4 O    -3.37841    0.00225   -0.49326
  5 O     0.00000   -0.13457    3.48023
  6 O    -0.00000    0.10652   -3.01871
  7 Re    0.00000   -0.03854   -0.24832
  8 Re   -0.00000    0.31390   -0.98451
  9 O     3.42287   -0.06254   -0.15345
 10 O    -3.42287   -0.06254   -0.15345
 11 O    -0.00000    0.20361    2.71491
 12 O    -0.00000    0.05778    0.09360
 13 Re    0.00000   -0.06208    0.04290
 14 Re    0.00000   -0.01649    0.00406
 15 O     0.01546   -0.00038    0.00712
 16 O    -0.01546   -0.00038    0.00712
 17 O     0.00000   -0.31599    0.26662
 18 O     0.00000    0.00405    0.00397
 19 Re    0.00000   -0.04368    0.14698
 20 Re   -0.00000    0.44783   -0.54692
 21 O     0.02493    0.25782    0.21442
 22 O    -0.02493    0.25782    0.21442
 23 O    -0.00000    0.07454   -0.30719
 24 O    -0.00000    0.01871    0.13021
 25 Re    0.00000   -0.01676   -3.01316
 26 Re    0.00000   -0.00414    2.05898
 27 O     3.38487   -0.04442   -0.45326
 28 O    -3.38487   -0.04442   -0.45326
 29 O    -0.00000    0.08199    3.48549
 30 O     0.00000   -0.02657   -3.05664
 31 Re    0.00000   -0.05497   -0.22496
 32 Re    0.00000   -0.22027   -1.05826
 33 O     3.58384   -0.04452   -0.26167
 34 O    -3.58384   -0.04452   -0.26167
 35 O     0.00000   -0.04989    2.89458
 36 O     0.00000   -0.05402   -0.00401
 37 Re   -0.00000    0.16175    0.03342
 38 Re    0.00000   -0.03060    0.07960
 39 O    -0.03628   -0.02118   -0.03044
 40 O     0.03628   -0.02118   -0.03044
 41 O     0.00000   -0.13577    0.38760
 42 O     0.00000   -0.04841   -0.08208
 43 Re    0.00000   -0.20478    0.20218
 44 Re    0.00000   -0.68169   -0.87344
 45 O     0.31984   -0.46246   -0.32206
 46 O    -0.31984   -0.46246   -0.32206
 47 O    -0.00000    0.02110   -0.06097
 48 O     0.00000   -0.01944    0.15793
 49 Re    0.00000   -0.09124   -2.96328
 50 Re   -0.00000    0.02850    1.95275
 51 O     3.38037    0.04241   -0.45398
 52 O    -3.38037    0.04241   -0.45398
 53 O     0.00000   -0.01607    3.48655
 54 O     0.00000   -0.08209   -3.01027
 55 Re   -0.00000    0.07676   -0.18019
 56 Re   -0.00000    0.00480   -0.43802
 57 O     3.43541    0.09133   -0.14565
 58 O    -3.43541    0.09133   -0.14565
 59 O     0.00000   -0.10313    2.62591
 60 O     0.00000   -0.09553   -0.03610
 61 Re   -0.00000    0.08383    0.15415
 62 Re    0.00000    0.01180   -0.00015
 63 O    -0.02022    0.01649   -0.03212
 64 O     0.02022    0.01649   -0.03212
 65 O    -0.00000    0.15677   -0.01967
 66 O     0.00000   -0.02182   -0.01383
 67 Re   -0.00000    0.17338    0.26743
 68 Re    0.00000   -0.08207    0.47784
 69 O    -0.00153    0.04599    0.12504
 70 O     0.00153    0.04599    0.12504
 71 O     0.00000   -0.05467   -0.21196
 72 N    -0.00000    1.22665    0.15603
 73 N     0.00000   -0.01048   -0.38175
 74 O     0.00000   -0.10225   -0.63739
 75 O     0.00000   -0.21435    0.88415

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.233913   24.513593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.080231   25.120248    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.944457   26.349592    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.615068   24.720407    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:20  -3.31   +inf  -608.330891    3      1      
iter:   2  02:31:33  -3.31  -2.84  -608.938007    4      1      
iter:   3  02:33:47  -3.52  -2.12  -608.376919    3      1      
iter:   4  02:36:00  -3.98  -2.58  -608.297380    3      1      
iter:   5  02:38:13  -4.48  -3.55  -608.295003    2      1      
iter:   6  02:40:27  -4.64  -3.81  -608.293994    2      1      
iter:   7  02:42:41  -5.11  -3.94  -608.294094    2      1      
iter:   8  02:44:54  -5.28  -3.95  -608.294716    2      1      
iter:   9  02:47:08  -5.67  -3.82  -608.294119    2      1      
iter:  10  02:49:21  -5.90  -3.85  -608.294302    2      1      
iter:  11  02:51:35  -5.93  -4.22  -608.294104    2      1      
iter:  12  02:53:51  -6.16  -3.99  -608.294211    2      1      
iter:  13  02:56:04  -6.26  -4.37  -608.294208    2      1      
iter:  14  02:58:16  -6.28  -4.48  -608.294264    2      1      
iter:  15  03:00:29  -6.47  -4.28  -608.294076    2      1      
iter:  16  03:02:43  -6.43  -3.78  -608.294180    2      1      
iter:  17  03:04:58  -6.90  -4.71  -608.294132    2      1      
iter:  18  03:07:12  -7.23  -4.63  -608.294164    2      1      
iter:  19  03:09:25  -7.48  -4.83  -608.294158    2      1      

Converged after 19 iterations.

Dipole moment: (-55.732328, -34.491315, -0.840500) |e|*Ang

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

Kinetic:       +565.904776
Potential:     -653.660381
External:        +0.000000
XC:            -546.813697
Entropy (-ST):   -1.701313
Local:          +27.125800
--------------------------
Free energy:   -609.144815
Extrapolated:  -608.294158

Fermi level: -5.94890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.98705    0.13205
  0   310     -5.97683    0.12653
  0   311     -5.97584    0.12599
  0   312     -5.94424    0.10852

  1   309     -6.15991    0.39639
  1   310     -6.12816    0.38100
  1   311     -6.05447    0.32972
  1   312     -6.05279    0.32828



Forces in eV/Ang:
  0 O     0.00000   -0.00286    0.09845
  1 Re   -0.00000    0.14219   -2.96771
  2 Re    0.00000   -0.02446    1.95815
  3 O     3.37893    0.00225   -0.49324
  4 O    -3.37893    0.00225   -0.49324
  5 O     0.00000   -0.13431    3.48110
  6 O    -0.00000    0.10655   -3.01759
  7 Re    0.00000   -0.03861   -0.24806
  8 Re   -0.00000    0.31347   -0.98466
  9 O     3.42289   -0.06254   -0.15398
 10 O    -3.42289   -0.06254   -0.15398
 11 O    -0.00000    0.20353    2.71514
 12 O    -0.00000    0.05821    0.09451
 13 Re    0.00000   -0.06356    0.04357
 14 Re    0.00000   -0.01630    0.00341
 15 O     0.01537   -0.00038    0.00660
 16 O    -0.01537   -0.00038    0.00660
 17 O     0.00000   -0.31650    0.27035
 18 O     0.00000    0.00419    0.00347
 19 Re    0.00000   -0.04408    0.14773
 20 Re   -0.00000    0.45616   -0.55117
 21 O     0.02489    0.25789    0.21497
 22 O    -0.02489    0.25789    0.21497
 23 O    -0.00000    0.07389   -0.30726
 24 O    -0.00000    0.01874    0.13003
 25 Re    0.00000   -0.01697   -3.01275
 26 Re    0.00000   -0.00413    2.05936
 27 O     3.38538   -0.04440   -0.45327
 28 O    -3.38538   -0.04440   -0.45327
 29 O    -0.00000    0.08202    3.48598
 30 O     0.00000   -0.02660   -3.05558
 31 Re    0.00000   -0.05496   -0.22447
 32 Re    0.00000   -0.22039   -1.05823
 33 O     3.58374   -0.04451   -0.26219
 34 O    -3.58374   -0.04451   -0.26219
 35 O     0.00000   -0.04981    2.89473
 36 O     0.00000   -0.05460   -0.00301
 37 Re   -0.00000    0.16408    0.02932
 38 Re    0.00000   -0.03076    0.07931
 39 O    -0.03627   -0.02135   -0.03104
 40 O     0.03627   -0.02135   -0.03104
 41 O     0.00000   -0.13731    0.38889
 42 O     0.00000   -0.04794   -0.08225
 43 Re    0.00000   -0.20351    0.20426
 44 Re    0.00000   -0.66160   -0.81147
 45 O     0.31489   -0.46288   -0.32121
 46 O    -0.31489   -0.46288   -0.32121
 47 O    -0.00000    0.02103   -0.06271
 48 O     0.00000   -0.01943    0.15770
 49 Re    0.00000   -0.09099   -2.96284
 50 Re   -0.00000    0.02846    1.95322
 51 O     3.38088    0.04240   -0.45399
 52 O    -3.38088    0.04240   -0.45399
 53 O     0.00000   -0.01631    3.48747
 54 O     0.00000   -0.08204   -3.00914
 55 Re   -0.00000    0.07680   -0.17982
 56 Re   -0.00000    0.00517   -0.43757
 57 O     3.43529    0.09133   -0.14619
 58 O    -3.43529    0.09133   -0.14619
 59 O     0.00000   -0.10309    2.62618
 60 O     0.00000   -0.09529   -0.03639
 61 Re   -0.00000    0.08459    0.15263
 62 Re    0.00000    0.01162   -0.00068
 63 O    -0.02006    0.01663   -0.03277
 64 O     0.02006    0.01663   -0.03277
 65 O    -0.00000    0.15778   -0.01926
 66 O     0.00000   -0.02173   -0.01407
 67 Re   -0.00000    0.17138    0.26835
 68 Re    0.00000   -0.08779    0.47730
 69 O    -0.00160    0.04692    0.11986
 70 O     0.00160    0.04692    0.11986
 71 O     0.00000   -0.05398   -0.21321
 72 N    -0.00000    1.23485    0.20310
 73 N     0.00000   -0.01183   -0.41471
 74 O     0.00000   -0.12542   -0.63348
 75 O     0.00000   -0.29739    0.79746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.234210   24.514132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.080138   25.120266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.942280   26.348247    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.613039   24.719023    ( 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  03:36:42  -4.18   +inf  -608.319681    3      1      
iter:   2  03:38:55  -3.20  -2.82  -609.681284    3      1      
iter:   3  03:41:08  -3.49  -1.97  -608.299653    3      1      
iter:   4  03:43:22  -4.05  -3.15  -608.295772    2      1      
iter:   5  03:45:35  -4.69  -3.71  -608.295149    2      1      
iter:   6  03:47:50  -4.99  -4.15  -608.295008    2      1      
iter:   7  03:50:03  -5.26  -4.27  -608.295031    2      1      
iter:   8  03:52:16  -5.44  -4.41  -608.294872    2      1      
iter:   9  03:54:30  -6.10  -3.87  -608.295132    2      1      
iter:  10  03:56:44  -6.16  -4.20  -608.295018    2      1      
iter:  11  03:58:58  -6.40  -4.31  -608.294973    2      1      
iter:  12  04:01:14  -6.43  -4.51  -608.294956    2      1      
iter:  13  04:03:28  -6.46  -4.77  -608.294942    2      1      
iter:  14  04:05:39  -6.64  -4.80  -608.294883    2      1      
iter:  15  04:07:48  -7.13  -4.42  -608.295080    2      1      
iter:  16  04:09:57  -7.16  -4.34  -608.294954    2      1      
iter:  17  04:12:06  -7.50  -4.99  -608.294957    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732320, -34.491220, -0.836665) |e|*Ang

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

Kinetic:       +566.169247
Potential:     -653.862476
External:        +0.000000
XC:            -546.880046
Entropy (-ST):   -1.701382
Local:          +27.129009
--------------------------
Free energy:   -609.145648
Extrapolated:  -608.294957

Fermi level: -5.94531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.98342    0.13203
  0   310     -5.97323    0.12652
  0   311     -5.97222    0.12597
  0   312     -5.94061    0.10850

  1   309     -6.15631    0.39639
  1   310     -6.12462    0.38103
  1   311     -6.05086    0.32970
  1   312     -6.04920    0.32828



Forces in eV/Ang:
  0 O     0.00000   -0.00285    0.09779
  1 Re   -0.00000    0.14223   -2.96685
  2 Re    0.00000   -0.02446    1.95810
  3 O     3.37859    0.00226   -0.49306
  4 O    -3.37859    0.00226   -0.49306
  5 O     0.00000   -0.13435    3.48194
  6 O    -0.00000    0.10659   -3.01791
  7 Re    0.00000   -0.03857   -0.24848
  8 Re   -0.00000    0.31374   -0.98442
  9 O     3.42282   -0.06257   -0.15402
 10 O    -3.42282   -0.06257   -0.15402
 11 O    -0.00000    0.20349    2.71525
 12 O    -0.00000    0.05806    0.09502
 13 Re    0.00000   -0.06322    0.04329
 14 Re    0.00000   -0.01645    0.00333
 15 O     0.01527   -0.00034    0.00610
 16 O    -0.01527   -0.00034    0.00610
 17 O     0.00000   -0.31647    0.26992
 18 O     0.00000    0.00373    0.00309
 19 Re    0.00000   -0.04374    0.14763
 20 Re   -0.00000    0.45570   -0.54882
 21 O     0.02497    0.25784    0.21606
 22 O    -0.02497    0.25784    0.21606
 23 O    -0.00000    0.07436   -0.30673
 24 O    -0.00000    0.01874    0.12938
 25 Re    0.00000   -0.01695   -3.01186
 26 Re    0.00000   -0.00412    2.05937
 27 O     3.38505   -0.04441   -0.45310
 28 O    -3.38505   -0.04441   -0.45310
 29 O    -0.00000    0.08204    3.48694
 30 O     0.00000   -0.02663   -3.05598
 31 Re    0.00000   -0.05496   -0.22481
 32 Re    0.00000   -0.22042   -1.05787
 33 O     3.58371   -0.04451   -0.26223
 34 O    -3.58371   -0.04451   -0.26223
 35 O     0.00000   -0.04979    2.89483
 36 O     0.00000   -0.05451   -0.00255
 37 Re   -0.00000    0.16367    0.03008
 38 Re    0.00000   -0.03069    0.07937
 39 O    -0.03627   -0.02131   -0.03182
 40 O     0.03627   -0.02131   -0.03182
 41 O     0.00000   -0.13612    0.38887
 42 O     0.00000   -0.04772   -0.08231
 43 Re    0.00000   -0.20351    0.20314
 44 Re    0.00000   -0.67543   -0.84696
 45 O     0.31384   -0.46111   -0.31623
 46 O    -0.31384   -0.46111   -0.31623
 47 O    -0.00000    0.02111   -0.06069
 48 O     0.00000   -0.01945    0.15705
 49 Re    0.00000   -0.09102   -2.96198
 50 Re   -0.00000    0.02847    1.95321
 51 O     3.38054    0.04240   -0.45381
 52 O    -3.38054    0.04240   -0.45381
 53 O     0.00000   -0.01627    3.48835
 54 O     0.00000   -0.08202   -3.00942
 55 Re   -0.00000    0.07677   -0.18022
 56 Re   -0.00000    0.00508   -0.43745
 57 O     3.43524    0.09135   -0.14625
 58 O    -3.43524    0.09135   -0.14625
 59 O     0.00000   -0.10309    2.62621
 60 O     0.00000   -0.09534   -0.03594
 61 Re   -0.00000    0.08377    0.15302
 62 Re    0.00000    0.01179   -0.00064
 63 O    -0.02014    0.01658   -0.03349
 64 O     0.02014    0.01658   -0.03349
 65 O    -0.00000    0.15786   -0.02062
 66 O     0.00000   -0.02161   -0.01442
 67 Re   -0.00000    0.17173    0.26790
 68 Re    0.00000   -0.08435    0.47772
 69 O    -0.00008    0.04723    0.12245
 70 O     0.00008    0.04723    0.12245
 71 O     0.00000   -0.05501   -0.21170
 72 N    -0.00000    1.13424    0.14675
 73 N     0.00000   -0.00508   -0.47846
 74 O     0.00000   -0.09923   -0.57272
 75 O     0.00000   -0.19464    0.85230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.236552   24.515336    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.083355   25.125043    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.945521   26.348996    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.610582   24.716149    ( 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  04:24:57  -3.56   +inf  -608.334492    3      1      
iter:   2  04:27:10  -3.01  -2.73  -610.184493    4      1      
iter:   3  04:29:22  -3.32  -1.90  -608.308631    3      1      
iter:   4  04:31:36  -3.81  -2.85  -608.294009    3      1      
iter:   5  04:33:50  -4.46  -3.49  -608.292594    2      1      
iter:   6  04:36:04  -4.69  -3.84  -608.292041    2      1      
iter:   7  04:38:17  -4.94  -3.92  -608.291993    2      1      
iter:   8  04:40:29  -5.01  -4.08  -608.292340    2      1      
iter:   9  04:42:43  -5.67  -3.44  -608.292337    2      1      
iter:  10  04:44:56  -5.53  -3.79  -608.291923    2      1      
iter:  11  04:47:10  -5.60  -3.98  -608.291718    2      1      
iter:  12  04:49:26  -5.65  -4.28  -608.291684    2      1      
iter:  13  04:51:40  -5.83  -4.34  -608.291701    2      1      
iter:  14  04:53:53  -6.15  -4.45  -608.291628    2      1      
iter:  15  04:56:06  -6.39  -4.17  -608.292366    2      1      
iter:  16  04:58:20  -6.40  -3.79  -608.291734    2      1      
iter:  17  05:00:34  -6.90  -4.70  -608.291728    2      1      
iter:  18  05:02:49  -7.01  -4.89  -608.291730    2      1      
iter:  19  05:05:02  -7.25  -4.94  -608.291739    2      1      
iter:  20  05:07:13  -7.43  -4.92  -608.291727    2      1      

Converged after 20 iterations.

Dipole moment: (-55.732257, -34.493059, -0.828507) |e|*Ang

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

Kinetic:       +566.821739
Potential:     -654.364608
External:        +0.000000
XC:            -547.030843
Entropy (-ST):   -1.701576
Local:          +27.132773
--------------------------
Free energy:   -609.142515
Extrapolated:  -608.291727

Fermi level: -5.93762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97582    0.13208
  0   310     -5.96544    0.12647
  0   311     -5.96461    0.12602
  0   312     -5.93272    0.10839

  1   309     -6.14876    0.39645
  1   310     -6.11697    0.38105
  1   311     -6.04298    0.32954
  1   312     -6.04152    0.32830



Forces in eV/Ang:
  0 O     0.00000   -0.00282    0.09753
  1 Re   -0.00000    0.14213   -2.96669
  2 Re    0.00000   -0.02448    1.95742
  3 O     3.37899    0.00225   -0.49311
  4 O    -3.37899    0.00225   -0.49311
  5 O     0.00000   -0.13431    3.48169
  6 O    -0.00000    0.10657   -3.01683
  7 Re    0.00000   -0.03853   -0.24778
  8 Re   -0.00000    0.31373   -0.98457
  9 O     3.42271   -0.06258   -0.15371
 10 O    -3.42271   -0.06258   -0.15371
 11 O    -0.00000    0.20357    2.71530
 12 O    -0.00000    0.05799    0.09574
 13 Re    0.00000   -0.06364    0.04469
 14 Re    0.00000   -0.01639    0.00430
 15 O     0.01527   -0.00040    0.00639
 16 O    -0.01527   -0.00040    0.00639
 17 O     0.00000   -0.31449    0.26885
 18 O     0.00000    0.00349    0.00312
 19 Re    0.00000   -0.04308    0.14573
 20 Re   -0.00000    0.45029   -0.54890
 21 O     0.02442    0.25890    0.21678
 22 O    -0.02442    0.25890    0.21678
 23 O    -0.00000    0.07442   -0.30405
 24 O    -0.00000    0.01871    0.12917
 25 Re    0.00000   -0.01705   -3.01172
 26 Re    0.00000   -0.00412    2.05870
 27 O     3.38547   -0.04441   -0.45314
 28 O    -3.38547   -0.04441   -0.45314
 29 O    -0.00000    0.08206    3.48664
 30 O     0.00000   -0.02660   -3.05494
 31 Re    0.00000   -0.05491   -0.22401
 32 Re    0.00000   -0.22043   -1.05760
 33 O     3.58350   -0.04452   -0.26191
 34 O    -3.58350   -0.04452   -0.26191
 35 O     0.00000   -0.04984    2.89511
 36 O     0.00000   -0.05450   -0.00243
 37 Re   -0.00000    0.16411    0.02999
 38 Re    0.00000   -0.03084    0.07985
 39 O    -0.03641   -0.02135   -0.03159
 40 O     0.03641   -0.02135   -0.03159
 41 O     0.00000   -0.13524    0.38907
 42 O     0.00000   -0.04785   -0.08213
 43 Re    0.00000   -0.20546    0.20034
 44 Re    0.00000   -0.68937   -0.89923
 45 O     0.31286   -0.46117   -0.31111
 46 O    -0.31286   -0.46117   -0.31111
 47 O    -0.00000    0.02121   -0.05789
 48 O     0.00000   -0.01945    0.15673
 49 Re    0.00000   -0.09086   -2.96183
 50 Re   -0.00000    0.02850    1.95256
 51 O     3.38095    0.04240   -0.45386
 52 O    -3.38095    0.04240   -0.45386
 53 O     0.00000   -0.01629    3.48814
 54 O     0.00000   -0.08201   -3.00840
 55 Re   -0.00000    0.07667   -0.17943
 56 Re   -0.00000    0.00512   -0.43740
 57 O     3.43508    0.09136   -0.14591
 58 O    -3.43508    0.09136   -0.14591
 59 O     0.00000   -0.10316    2.62615
 60 O     0.00000   -0.09513   -0.03580
 61 Re   -0.00000    0.08329    0.15456
 62 Re    0.00000    0.01187   -0.00001
 63 O    -0.02015    0.01672   -0.03337
 64 O     0.02015    0.01672   -0.03337
 65 O    -0.00000    0.15804   -0.02157
 66 O     0.00000   -0.02142   -0.01423
 67 Re   -0.00000    0.17294    0.26492
 68 Re    0.00000   -0.08234    0.47783
 69 O     0.00099    0.04828    0.12357
 70 O    -0.00099    0.04828    0.12357
 71 O     0.00000   -0.05526   -0.20920
 72 N    -0.00000    0.99276    0.10758
 73 N     0.00000   -0.06419   -0.72819
 74 O     0.00000   -0.12447   -0.34629
 75 O     0.00000   -0.04632    0.91871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.237330   24.516597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.083820   25.124912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.943936   26.349438    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.611028   24.714161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:27:02  -4.45   +inf  -608.297534    2      1      
iter:   2  05:29:15  -3.86  -3.16  -608.548996    3      1      
iter:   3  05:31:28  -4.09  -2.31  -608.291855    3      1      
iter:   4  05:33:42  -4.78  -3.64  -608.290922    2      1      
iter:   5  05:35:57  -5.19  -3.92  -608.290789    2      1      
iter:   6  05:38:11  -5.41  -4.47  -608.290832    2      1      
iter:   7  05:40:26  -5.80  -4.68  -608.290836    2      1      
iter:   8  05:42:39  -6.15  -4.75  -608.290864    2      1      
iter:   9  05:44:55  -6.49  -4.73  -608.290704    2      1      
iter:  10  05:47:09  -6.45  -4.02  -608.290818    2      1      
iter:  11  05:49:23  -6.65  -4.91  -608.290848    2      1      
iter:  12  05:51:38  -7.02  -4.78  -608.290810    2      1      
iter:  13  05:53:52  -7.12  -4.95  -608.290824    2      1      
iter:  14  05:56:07  -7.29  -5.26  -608.290824    2      1      
iter:  15  05:58:21  -7.47  -5.35  -608.290812    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732222, -34.492020, -0.828444) |e|*Ang

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

Kinetic:       +566.849248
Potential:     -654.381595
External:        +0.000000
XC:            -547.035196
Entropy (-ST):   -1.701619
Local:          +27.127540
--------------------------
Free energy:   -609.141622
Extrapolated:  -608.290812

Fermi level: -5.93757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97577    0.13208
  0   310     -5.96543    0.12649
  0   311     -5.96456    0.12602
  0   312     -5.93268    0.10840

  1   309     -6.14867    0.39643
  1   310     -6.11694    0.38106
  1   311     -6.04288    0.32950
  1   312     -6.04149    0.32831



Forces in eV/Ang:
  0 O     0.00000   -0.00278    0.09758
  1 Re   -0.00000    0.14217   -2.96694
  2 Re    0.00000   -0.02448    1.95731
  3 O     3.37892    0.00225   -0.49305
  4 O    -3.37892    0.00225   -0.49305
  5 O     0.00000   -0.13438    3.48135
  6 O    -0.00000    0.10660   -3.01755
  7 Re    0.00000   -0.03854   -0.24822
  8 Re   -0.00000    0.31385   -0.98477
  9 O     3.42283   -0.06256   -0.15363
 10 O    -3.42283   -0.06256   -0.15363
 11 O    -0.00000    0.20362    2.71525
 12 O    -0.00000    0.05791    0.09543
 13 Re    0.00000   -0.06412    0.04408
 14 Re    0.00000   -0.01640    0.00405
 15 O     0.01516   -0.00044    0.00664
 16 O    -0.01516   -0.00044    0.00664
 17 O     0.00000   -0.31440    0.26936
 18 O     0.00000    0.00374    0.00291
 19 Re    0.00000   -0.04279    0.14580
 20 Re   -0.00000    0.45134   -0.55352
 21 O     0.02425    0.25893    0.21686
 22 O    -0.02425    0.25893    0.21686
 23 O    -0.00000    0.07417   -0.30423
 24 O    -0.00000    0.01869    0.12920
 25 Re    0.00000   -0.01704   -3.01197
 26 Re    0.00000   -0.00413    2.05858
 27 O     3.38540   -0.04441   -0.45307
 28 O    -3.38540   -0.04441   -0.45307
 29 O    -0.00000    0.08204    3.48628
 30 O     0.00000   -0.02658   -3.05557
 31 Re    0.00000   -0.05491   -0.22462
 32 Re    0.00000   -0.22048   -1.05786
 33 O     3.58367   -0.04455   -0.26184
 34 O    -3.58367   -0.04455   -0.26184
 35 O     0.00000   -0.04990    2.89505
 36 O     0.00000   -0.05466   -0.00259
 37 Re   -0.00000    0.16397    0.03022
 38 Re    0.00000   -0.03083    0.07949
 39 O    -0.03651   -0.02136   -0.03111
 40 O     0.03651   -0.02136   -0.03111
 41 O     0.00000   -0.13419    0.38935
 42 O     0.00000   -0.04796   -0.08220
 43 Re    0.00000   -0.20581    0.20087
 44 Re    0.00000   -0.70185   -0.91098
 45 O     0.30889   -0.45979   -0.30847
 46 O    -0.30889   -0.45979   -0.30847
 47 O    -0.00000    0.02109   -0.05730
 48 O     0.00000   -0.01948    0.15676
 49 Re    0.00000   -0.09091   -2.96209
 50 Re   -0.00000    0.02851    1.95244
 51 O     3.38088    0.04240   -0.45380
 52 O    -3.38088    0.04240   -0.45380
 53 O     0.00000   -0.01622    3.48768
 54 O     0.00000   -0.08208   -3.00918
 55 Re   -0.00000    0.07669   -0.17994
 56 Re   -0.00000    0.00507   -0.43775
 57 O     3.43528    0.09135   -0.14581
 58 O    -3.43528    0.09135   -0.14581
 59 O     0.00000   -0.10319    2.62604
 60 O     0.00000   -0.09483   -0.03595
 61 Re   -0.00000    0.08318    0.15468
 62 Re    0.00000    0.01189   -0.00022
 63 O    -0.02018    0.01675   -0.03295
 64 O     0.02018    0.01675   -0.03295
 65 O    -0.00000    0.15770   -0.02172
 66 O     0.00000   -0.02155   -0.01444
 67 Re   -0.00000    0.17317    0.26479
 68 Re    0.00000   -0.08179    0.47649
 69 O     0.00180    0.04897    0.12233
 70 O    -0.00180    0.04897    0.12233
 71 O     0.00000   -0.05541   -0.20916
 72 N    -0.00000    0.99007    0.07261
 73 N     0.00000   -0.07452   -0.65454
 74 O     0.00000   -0.10372   -0.40497
 75 O     0.00000   -0.02886    0.95041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.235510   24.517001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.081717   25.119747    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.937906   26.347121    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.611871   24.711677    ( 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  06:31:42  -3.63   +inf  -608.296554    2      1      
iter:   2  06:33:54  -3.86  -3.22  -608.484391    3      1      
iter:   3  06:36:07  -4.16  -2.37  -608.291467    3      1      
iter:   4  06:38:20  -4.70  -4.01  -608.291454    2      1      
iter:   5  06:40:33  -4.96  -3.75  -608.291293    2      1      
iter:   6  06:42:48  -5.33  -4.06  -608.291161    2      1      
iter:   7  06:45:02  -5.59  -4.29  -608.291151    2      1      
iter:   8  06:47:15  -5.58  -4.38  -608.291298    2      1      
iter:   9  06:49:29  -5.93  -4.08  -608.291046    2      1      
iter:  10  06:51:43  -5.81  -3.67  -608.291069    2      1      
iter:  11  06:53:57  -6.21  -4.60  -608.291151    2      1      
iter:  12  06:56:13  -6.56  -4.40  -608.291079    2      1      
iter:  13  06:58:26  -6.93  -4.81  -608.291095    2      1      
iter:  14  07:00:40  -7.09  -4.81  -608.291094    2      1      
iter:  15  07:02:54  -7.35  -4.86  -608.291000    2      1      
iter:  16  07:05:07  -7.42  -4.35  -608.291084    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732229, -34.489214, -0.831677) |e|*Ang

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

Kinetic:       +566.687947
Potential:     -654.256894
External:        +0.000000
XC:            -546.993444
Entropy (-ST):   -1.701553
Local:          +27.122083
--------------------------
Free energy:   -609.141861
Extrapolated:  -608.291084

Fermi level: -5.94075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97897    0.13209
  0   310     -5.96872    0.12655
  0   311     -5.96777    0.12603
  0   312     -5.93600    0.10847

  1   309     -6.15179    0.39640
  1   310     -6.12007    0.38103
  1   311     -6.04600    0.32944
  1   312     -6.04473    0.32836



Forces in eV/Ang:
  0 O     0.00000   -0.00277    0.09828
  1 Re   -0.00000    0.14216   -2.96793
  2 Re    0.00000   -0.02449    1.95671
  3 O     3.37894    0.00224   -0.49347
  4 O    -3.37894    0.00224   -0.49347
  5 O     0.00000   -0.13459    3.48013
  6 O    -0.00000    0.10653   -3.01825
  7 Re    0.00000   -0.03855   -0.24841
  8 Re   -0.00000    0.31420   -0.98476
  9 O     3.42268   -0.06260   -0.15399
 10 O    -3.42268   -0.06260   -0.15399
 11 O    -0.00000    0.20366    2.71540
 12 O    -0.00000    0.05772    0.09437
 13 Re    0.00000   -0.06395    0.04269
 14 Re    0.00000   -0.01635    0.00351
 15 O     0.01519   -0.00048    0.00647
 16 O    -0.01519   -0.00048    0.00647
 17 O     0.00000   -0.31543    0.26882
 18 O     0.00000    0.00404    0.00281
 19 Re    0.00000   -0.04274    0.14626
 20 Re   -0.00000    0.45115   -0.56042
 21 O     0.02445    0.25838    0.21640
 22 O    -0.02445    0.25838    0.21640
 23 O    -0.00000    0.07408   -0.30492
 24 O    -0.00000    0.01869    0.12978
 25 Re    0.00000   -0.01684   -3.01301
 26 Re    0.00000   -0.00413    2.05799
 27 O     3.38543   -0.04441   -0.45349
 28 O    -3.38543   -0.04441   -0.45349
 29 O    -0.00000    0.08203    3.48519
 30 O     0.00000   -0.02659   -3.05625
 31 Re    0.00000   -0.05485   -0.22479
 32 Re    0.00000   -0.22044   -1.05828
 33 O     3.58374   -0.04456   -0.26218
 34 O    -3.58374   -0.04456   -0.26218
 35 O     0.00000   -0.04994    2.89508
 36 O     0.00000   -0.05461   -0.00315
 37 Re   -0.00000    0.16248    0.03232
 38 Re    0.00000   -0.03060    0.07899
 39 O    -0.03644   -0.02134   -0.03113
 40 O     0.03644   -0.02134   -0.03113
 41 O     0.00000   -0.13180    0.38795
 42 O     0.00000   -0.04825   -0.08195
 43 Re    0.00000   -0.20518    0.20064
 44 Re    0.00000   -0.72027   -0.91494
 45 O     0.30617   -0.45725   -0.30875
 46 O    -0.30617   -0.45725   -0.30875
 47 O    -0.00000    0.02068   -0.05702
 48 O     0.00000   -0.01950    0.15744
 49 Re    0.00000   -0.09106   -2.96309
 50 Re   -0.00000    0.02853    1.95185
 51 O     3.38089    0.04240   -0.45422
 52 O    -3.38089    0.04240   -0.45422
 53 O     0.00000   -0.01608    3.48655
 54 O     0.00000   -0.08202   -3.00986
 55 Re   -0.00000    0.07668   -0.18009
 56 Re   -0.00000    0.00484   -0.43810
 57 O     3.43535    0.09135   -0.14618
 58 O    -3.43535    0.09135   -0.14618
 59 O     0.00000   -0.10324    2.62616
 60 O     0.00000   -0.09461   -0.03603
 61 Re   -0.00000    0.08276    0.15463
 62 Re    0.00000    0.01180   -0.00056
 63 O    -0.02016    0.01670   -0.03296
 64 O     0.02016    0.01670   -0.03296
 65 O    -0.00000    0.15698   -0.02155
 66 O     0.00000   -0.02171   -0.01462
 67 Re   -0.00000    0.17347    0.26545
 68 Re    0.00000   -0.07909    0.47428
 69 O     0.00270    0.04942    0.12123
 70 O    -0.00270    0.04942    0.12123
 71 O     0.00000   -0.05584   -0.20934
 72 N    -0.00000    1.09355    0.00327
 73 N     0.00000   -0.07548   -0.41768
 74 O     0.00000   -0.04640   -0.57577
 75 O     0.00000   -0.08917    0.98050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.233364   24.514603    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079944   25.118821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.939786   26.345838    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.609709   24.713156    ( 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  07:36:42  -4.14   +inf  -608.292177    2      1      
iter:   2  07:38:56  -4.23  -3.42  -608.387650    3      1      
iter:   3  07:41:10  -4.42  -2.55  -608.291413    2      1      
iter:   4  07:43:23  -5.05  -4.01  -608.291543    2      1      
iter:   5  07:45:36  -5.15  -4.12  -608.291513    2      1      
iter:   6  07:47:50  -5.41  -3.93  -608.291440    2      1      
iter:   7  07:50:05  -5.94  -4.49  -608.291424    2      1      
iter:   8  07:52:19  -6.28  -4.69  -608.291558    2      1      
iter:   9  07:54:33  -6.30  -4.26  -608.291318    2      1      
iter:  10  07:56:47  -6.57  -4.20  -608.291393    2      1      
iter:  11  07:59:00  -6.72  -4.83  -608.291401    2      1      
iter:  12  08:01:16  -6.80  -4.80  -608.291455    2      1      
iter:  13  08:03:30  -7.06  -4.61  -608.291395    2      1      
iter:  14  08:05:41  -7.34  -4.91  -608.291423    2      1      
iter:  15  08:07:50  -7.43  -5.13  -608.291394    1      1      

Converged after 15 iterations.

Dipole moment: (-55.732249, -34.490111, -0.831646) |e|*Ang

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

Kinetic:       +566.747249
Potential:     -654.305854
External:        +0.000000
XC:            -547.008367
Entropy (-ST):   -1.701561
Local:          +27.126358
--------------------------
Free energy:   -609.142175
Extrapolated:  -608.291394

Fermi level: -5.94044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97868    0.13210
  0   310     -5.96825    0.12646
  0   311     -5.96749    0.12605
  0   312     -5.93556    0.10840

  1   309     -6.15166    0.39648
  1   310     -6.11980    0.38105
  1   311     -6.04574    0.32950
  1   312     -6.04436    0.32831



Forces in eV/Ang:
  0 O     0.00000   -0.00283    0.09764
  1 Re   -0.00000    0.14215   -2.96651
  2 Re    0.00000   -0.02449    1.95835
  3 O     3.37915    0.00225   -0.49291
  4 O    -3.37915    0.00225   -0.49291
  5 O     0.00000   -0.13445    3.48168
  6 O    -0.00000    0.10661   -3.01640
  7 Re    0.00000   -0.03855   -0.24777
  8 Re   -0.00000    0.31410   -0.98389
  9 O     3.42265   -0.06262   -0.15369
 10 O    -3.42265   -0.06262   -0.15369
 11 O    -0.00000    0.20355    2.71553
 12 O    -0.00000    0.05780    0.09506
 13 Re    0.00000   -0.06283    0.04343
 14 Re    0.00000   -0.01618    0.00406
 15 O     0.01524   -0.00046    0.00647
 16 O    -0.01524   -0.00046    0.00647
 17 O     0.00000   -0.31525    0.26899
 18 O     0.00000    0.00363    0.00305
 19 Re    0.00000   -0.04287    0.14550
 20 Re   -0.00000    0.44264   -0.55861
 21 O     0.02435    0.25836    0.21613
 22 O    -0.02435    0.25836    0.21613
 23 O    -0.00000    0.07449   -0.30527
 24 O    -0.00000    0.01870    0.12914
 25 Re    0.00000   -0.01685   -3.01158
 26 Re    0.00000   -0.00413    2.05966
 27 O     3.38563   -0.04440   -0.45295
 28 O    -3.38563   -0.04440   -0.45295
 29 O    -0.00000    0.08202    3.48673
 30 O     0.00000   -0.02662   -3.05452
 31 Re    0.00000   -0.05488   -0.22402
 32 Re    0.00000   -0.22046   -1.05736
 33 O     3.58365   -0.04452   -0.26190
 34 O    -3.58365   -0.04452   -0.26190
 35 O     0.00000   -0.04989    2.89521
 36 O     0.00000   -0.05438   -0.00251
 37 Re   -0.00000    0.16248    0.03208
 38 Re    0.00000   -0.03056    0.07968
 39 O    -0.03635   -0.02136   -0.03138
 40 O     0.03635   -0.02136   -0.03138
 41 O     0.00000   -0.13261    0.38815
 42 O     0.00000   -0.04825   -0.08204
 43 Re    0.00000   -0.20468    0.20029
 44 Re    0.00000   -0.70218   -0.92039
 45 O     0.31438   -0.46001   -0.31607
 46 O    -0.31438   -0.46001   -0.31607
 47 O    -0.00000    0.02088   -0.05764
 48 O     0.00000   -0.01946    0.15682
 49 Re    0.00000   -0.09104   -2.96167
 50 Re   -0.00000    0.02853    1.95351
 51 O     3.38110    0.04239   -0.45367
 52 O    -3.38110    0.04239   -0.45367
 53 O     0.00000   -0.01619    3.48826
 54 O     0.00000   -0.08207   -3.00798
 55 Re   -0.00000    0.07670   -0.17943
 56 Re   -0.00000    0.00497   -0.43726
 57 O     3.43526    0.09138   -0.14593
 58 O    -3.43526    0.09138   -0.14593
 59 O     0.00000   -0.10315    2.62635
 60 O     0.00000   -0.09475   -0.03552
 61 Re   -0.00000    0.08245    0.15481
 62 Re    0.00000    0.01161   -0.00002
 63 O    -0.02013    0.01667   -0.03311
 64 O     0.02013    0.01667   -0.03311
 65 O    -0.00000    0.15723   -0.02099
 66 O     0.00000   -0.02147   -0.01446
 67 Re   -0.00000    0.17275    0.26604
 68 Re    0.00000   -0.07979    0.47748
 69 O     0.00087    0.04822    0.12363
 70 O    -0.00087    0.04822    0.12363
 71 O     0.00000   -0.05560   -0.20990
 72 N    -0.00000    1.11992    0.09709
 73 N     0.00000   -0.04035   -0.49541
 74 O     0.00000   -0.07594   -0.51045
 75 O     0.00000   -0.10893    0.95180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.231312   24.512865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.078066   25.117806    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.940352   26.344765    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.607809   24.714116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:33:04  -4.28   +inf  -608.315323    2      1      
iter:   2  08:35:17  -3.25  -2.86  -609.432753    3      1      
iter:   3  08:37:30  -3.57  -2.00  -608.292163    3      1      
iter:   4  08:39:44  -4.36  -3.61  -608.291410    2      1      
iter:   5  08:41:57  -4.82  -3.93  -608.291289    2      1      
iter:   6  08:44:12  -5.16  -4.35  -608.291164    2      1      
iter:   7  08:46:26  -5.42  -4.57  -608.291165    2      1      
iter:   8  08:48:39  -5.81  -4.69  -608.291142    2      1      
iter:   9  08:50:53  -6.04  -4.73  -608.291230    2      1      
iter:  10  08:53:06  -6.41  -4.46  -608.291111    2      1      
iter:  11  08:55:21  -6.55  -4.65  -608.291165    2      1      
iter:  12  08:57:36  -6.82  -4.75  -608.291106    2      1      
iter:  13  08:59:49  -7.08  -4.66  -608.291127    2      1      
iter:  14  09:02:03  -7.27  -5.07  -608.291122    2      1      
iter:  15  09:04:14  -7.37  -5.03  -608.291164    2      1      
iter:  16  09:06:22  -7.67  -4.83  -608.291123    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732247, -34.490308, -0.831962) |e|*Ang

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

Kinetic:       +566.784000
Potential:     -654.334328
External:        +0.000000
XC:            -547.015452
Entropy (-ST):   -1.701530
Local:          +27.125422
--------------------------
Free energy:   -609.141888
Extrapolated:  -608.291123

Fermi level: -5.94074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97892    0.13207
  0   310     -5.96865    0.12652
  0   311     -5.96776    0.12603
  0   312     -5.93599    0.10847

  1   309     -6.15183    0.39642
  1   310     -6.12009    0.38105
  1   311     -6.04609    0.32953
  1   312     -6.04469    0.32834



Forces in eV/Ang:
  0 O     0.00000   -0.00278    0.09795
  1 Re   -0.00000    0.14211   -2.96675
  2 Re    0.00000   -0.02449    1.95775
  3 O     3.37880    0.00225   -0.49303
  4 O    -3.37880    0.00225   -0.49303
  5 O     0.00000   -0.13448    3.48130
  6 O    -0.00000    0.10655   -3.01696
  7 Re    0.00000   -0.03854   -0.24750
  8 Re   -0.00000    0.31393   -0.98434
  9 O     3.42276   -0.06262   -0.15338
 10 O    -3.42276   -0.06262   -0.15338
 11 O    -0.00000    0.20362    2.71516
 12 O    -0.00000    0.05777    0.09487
 13 Re    0.00000   -0.06225    0.04351
 14 Re    0.00000   -0.01636    0.00378
 15 O     0.01525   -0.00044    0.00669
 16 O    -0.01525   -0.00044    0.00669
 17 O     0.00000   -0.31520    0.26843
 18 O     0.00000    0.00353    0.00332
 19 Re    0.00000   -0.04292    0.14540
 20 Re   -0.00000    0.43919   -0.55822
 21 O     0.02434    0.25819    0.21588
 22 O    -0.02434    0.25819    0.21588
 23 O    -0.00000    0.07463   -0.30508
 24 O    -0.00000    0.01868    0.12947
 25 Re    0.00000   -0.01689   -3.01178
 26 Re    0.00000   -0.00414    2.05907
 27 O     3.38529   -0.04442   -0.45304
 28 O    -3.38529   -0.04442   -0.45304
 29 O    -0.00000    0.08197    3.48636
 30 O     0.00000   -0.02657   -3.05498
 31 Re    0.00000   -0.05488   -0.22399
 32 Re    0.00000   -0.22038   -1.05787
 33 O     3.58362   -0.04450   -0.26161
 34 O    -3.58362   -0.04450   -0.26161
 35 O     0.00000   -0.04994    2.89489
 36 O     0.00000   -0.05433   -0.00287
 37 Re   -0.00000    0.16204    0.03097
 38 Re    0.00000   -0.03051    0.07924
 39 O    -0.03630   -0.02134   -0.03098
 40 O     0.03630   -0.02134   -0.03098
 41 O     0.00000   -0.13237    0.38794
 42 O     0.00000   -0.04839   -0.08182
 43 Re    0.00000   -0.20438    0.19985
 44 Re    0.00000   -0.70115   -0.92267
 45 O     0.31896   -0.46109   -0.32049
 46 O    -0.31896   -0.46109   -0.32049
 47 O    -0.00000    0.02110   -0.05825
 48 O     0.00000   -0.01947    0.15711
 49 Re    0.00000   -0.09099   -2.96191
 50 Re   -0.00000    0.02853    1.95286
 51 O     3.38075    0.04241   -0.45377
 52 O    -3.38075    0.04241   -0.45377
 53 O     0.00000   -0.01611    3.48771
 54 O     0.00000   -0.08210   -3.00857
 55 Re   -0.00000    0.07670   -0.17930
 56 Re   -0.00000    0.00498   -0.43788
 57 O     3.43531    0.09136   -0.14559
 58 O    -3.43531    0.09136   -0.14559
 59 O     0.00000   -0.10321    2.62599
 60 O     0.00000   -0.09483   -0.03593
 61 Re   -0.00000    0.08245    0.15470
 62 Re    0.00000    0.01177   -0.00031
 63 O    -0.02013    0.01664   -0.03276
 64 O     0.02013    0.01664   -0.03276
 65 O    -0.00000    0.15670   -0.02124
 66 O     0.00000   -0.02150   -0.01423
 67 Re   -0.00000    0.17248    0.26617
 68 Re    0.00000   -0.07865    0.47773
 69 O    -0.00003    0.04771    0.12437
 70 O     0.00003    0.04771    0.12437
 71 O     0.00000   -0.05546   -0.20992
 72 N    -0.00000    1.15543    0.15025
 73 N     0.00000   -0.01933   -0.52298
 74 O     0.00000   -0.08914   -0.49498
 75 O     0.00000   -0.13355    0.94289

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.227688   24.510493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.074324   25.114972    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938791   26.341977    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.604962   24.714633    ( 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  09:21:39  -3.89   +inf  -608.292716    2      1      
iter:   2  09:23:53  -4.28  -3.40  -608.333876    2      1      
iter:   3  09:26:06  -4.54  -2.68  -608.293651    2      1      
iter:   4  09:28:19  -5.04  -3.35  -608.290424    2      1      
iter:   5  09:30:33  -5.34  -4.09  -608.290601    2      1      
iter:   6  09:32:48  -5.40  -4.13  -608.290455    2      1      
iter:   7  09:35:01  -5.90  -4.51  -608.290479    2      1      
iter:   8  09:37:15  -6.10  -4.53  -608.290430    2      1      
iter:   9  09:39:29  -6.16  -4.71  -608.290441    2      1      
iter:  10  09:41:42  -6.45  -4.71  -608.290404    2      1      
iter:  11  09:43:55  -6.69  -4.72  -608.290567    2      1      
iter:  12  09:46:10  -6.87  -4.32  -608.290400    2      1      
iter:  13  09:48:25  -7.12  -4.65  -608.290434    2      1      
iter:  14  09:50:36  -7.38  -5.02  -608.290442    2      1      
iter:  15  09:52:46  -7.64  -5.13  -608.290429    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732247, -34.490543, -0.831393) |e|*Ang

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

Kinetic:       +566.867811
Potential:     -654.403932
External:        +0.000000
XC:            -547.027271
Entropy (-ST):   -1.701474
Local:          +27.123701
--------------------------
Free energy:   -609.141165
Extrapolated:  -608.290429

Fermi level: -5.94033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97846    0.13204
  0   310     -5.96825    0.12653
  0   311     -5.96732    0.12602
  0   312     -5.93570    0.10854

  1   309     -6.15139    0.39642
  1   310     -6.11963    0.38102
  1   311     -6.04569    0.32954
  1   312     -6.04429    0.32835



Forces in eV/Ang:
  0 O     0.00000   -0.00279    0.09803
  1 Re   -0.00000    0.14196   -2.96699
  2 Re    0.00000   -0.02450    1.95727
  3 O     3.37885    0.00225   -0.49312
  4 O    -3.37885    0.00225   -0.49312
  5 O     0.00000   -0.13439    3.48096
  6 O    -0.00000    0.10655   -3.01765
  7 Re    0.00000   -0.03849   -0.24792
  8 Re   -0.00000    0.31374   -0.98404
  9 O     3.42263   -0.06267   -0.15368
 10 O    -3.42263   -0.06267   -0.15368
 11 O    -0.00000    0.20359    2.71546
 12 O    -0.00000    0.05781    0.09517
 13 Re    0.00000   -0.06086    0.04337
 14 Re    0.00000   -0.01620    0.00367
 15 O     0.01533   -0.00044    0.00636
 16 O    -0.01533   -0.00044    0.00636
 17 O     0.00000   -0.31551    0.26797
 18 O     0.00000    0.00345    0.00300
 19 Re    0.00000   -0.04299    0.14517
 20 Re   -0.00000    0.43269   -0.56022
 21 O     0.02464    0.25773    0.21546
 22 O    -0.02464    0.25773    0.21546
 23 O    -0.00000    0.07486   -0.30494
 24 O    -0.00000    0.01870    0.12949
 25 Re    0.00000   -0.01685   -3.01204
 26 Re    0.00000   -0.00414    2.05862
 27 O     3.38535   -0.04440   -0.45315
 28 O    -3.38535   -0.04440   -0.45315
 29 O    -0.00000    0.08189    3.48608
 30 O     0.00000   -0.02657   -3.05573
 31 Re    0.00000   -0.05488   -0.22425
 32 Re    0.00000   -0.22017   -1.05771
 33 O     3.58345   -0.04445   -0.26189
 34 O    -3.58345   -0.04445   -0.26189
 35 O     0.00000   -0.04993    2.89503
 36 O     0.00000   -0.05419   -0.00268
 37 Re   -0.00000    0.16104    0.03038
 38 Re    0.00000   -0.03042    0.07947
 39 O    -0.03625   -0.02137   -0.03142
 40 O     0.03625   -0.02137   -0.03142
 41 O     0.00000   -0.13117    0.38782
 42 O     0.00000   -0.04855   -0.08164
 43 Re    0.00000   -0.20288    0.19808
 44 Re    0.00000   -0.70495   -0.93082
 45 O     0.32556   -0.46193   -0.32736
 46 O    -0.32556   -0.46193   -0.32736
 47 O    -0.00000    0.02139   -0.05820
 48 O     0.00000   -0.01948    0.15712
 49 Re    0.00000   -0.09088   -2.96216
 50 Re   -0.00000    0.02854    1.95240
 51 O     3.38081    0.04240   -0.45386
 52 O    -3.38081    0.04240   -0.45386
 53 O     0.00000   -0.01612    3.48770
 54 O     0.00000   -0.08212   -3.00925
 55 Re   -0.00000    0.07670   -0.17965
 56 Re   -0.00000    0.00504   -0.43768
 57 O     3.43521    0.09137   -0.14591
 58 O    -3.43521    0.09137   -0.14591
 59 O     0.00000   -0.10319    2.62614
 60 O     0.00000   -0.09498   -0.03565
 61 Re   -0.00000    0.08194    0.15460
 62 Re    0.00000    0.01168   -0.00029
 63 O    -0.02009    0.01661   -0.03305
 64 O     0.02009    0.01661   -0.03305
 65 O    -0.00000    0.15581   -0.02179
 66 O     0.00000   -0.02180   -0.01450
 67 Re   -0.00000    0.17167    0.26579
 68 Re    0.00000   -0.07554    0.47710
 69 O    -0.00059    0.04713    0.12524
 70 O     0.00059    0.04713    0.12524
 71 O     0.00000   -0.05539   -0.20974
 72 N    -0.00000    1.20887    0.22132
 73 N    -0.00000    0.02980   -0.54268
 74 O     0.00000   -0.08812   -0.47756
 75 O     0.00000   -0.18100    0.93871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.224781   24.509263    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.071442   25.111465    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.935210   26.338761    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.602752   24.713922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:13  -3.87   +inf  -608.295297    3      1      
iter:   2  10:08:27  -3.90  -3.17  -608.502555    3      1      
iter:   3  10:10:40  -4.17  -2.37  -608.295310    2      1      
iter:   4  10:12:54  -4.61  -3.11  -608.290143    2      1      
iter:   5  10:15:08  -5.24  -4.08  -608.290196    2      1      
iter:   6  10:17:24  -5.43  -4.17  -608.290079    2      1      
iter:   7  10:19:37  -5.71  -4.42  -608.290094    2      1      
iter:   8  10:21:50  -6.11  -4.45  -608.290107    2      1      
iter:   9  10:24:04  -6.23  -4.50  -608.289933    2      1      
iter:  10  10:26:16  -6.61  -4.14  -608.290077    2      1      
iter:  11  10:28:31  -6.76  -4.61  -608.290021    2      1      
iter:  12  10:30:46  -7.10  -4.65  -608.290086    2      1      
iter:  13  10:33:00  -6.97  -4.57  -608.290011    2      1      
iter:  14  10:35:13  -6.99  -4.73  -608.290049    2      1      
iter:  15  10:37:26  -7.34  -5.12  -608.290026    2      1      
iter:  16  10:39:40  -7.70  -4.90  -608.290054    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732232, -34.489732, -0.831002) |e|*Ang

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

Kinetic:       +566.952541
Potential:     -654.466922
External:        +0.000000
XC:            -547.047034
Entropy (-ST):   -1.701445
Local:          +27.122084
--------------------------
Free energy:   -609.140776
Extrapolated:  -608.290054

Fermi level: -5.94012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97822    0.13202
  0   310     -5.96816    0.12659
  0   311     -5.96712    0.12602
  0   312     -5.93562    0.10861

  1   309     -6.15107    0.39637
  1   310     -6.11943    0.38102
  1   311     -6.04547    0.32953
  1   312     -6.04414    0.32839



Forces in eV/Ang:
  0 O     0.00000   -0.00278    0.09816
  1 Re   -0.00000    0.14193   -2.96739
  2 Re    0.00000   -0.02449    1.95644
  3 O     3.37861    0.00225   -0.49348
  4 O    -3.37861    0.00225   -0.49348
  5 O     0.00000   -0.13441    3.48041
  6 O    -0.00000    0.10651   -3.01880
  7 Re    0.00000   -0.03847   -0.24838
  8 Re   -0.00000    0.31386   -0.98412
  9 O     3.42266   -0.06269   -0.15392
 10 O    -3.42266   -0.06269   -0.15392
 11 O    -0.00000    0.20357    2.71557
 12 O    -0.00000    0.05771    0.09502
 13 Re    0.00000   -0.05997    0.04273
 14 Re    0.00000   -0.01624    0.00360
 15 O     0.01538   -0.00043    0.00623
 16 O    -0.01538   -0.00043    0.00623
 17 O     0.00000   -0.31572    0.26644
 18 O     0.00000    0.00346    0.00297
 19 Re    0.00000   -0.04296    0.14516
 20 Re   -0.00000    0.42839   -0.55959
 21 O     0.02460    0.25743    0.21517
 22 O    -0.02460    0.25743    0.21517
 23 O    -0.00000    0.07526   -0.30476
 24 O    -0.00000    0.01870    0.12956
 25 Re    0.00000   -0.01675   -3.01247
 26 Re    0.00000   -0.00414    2.05786
 27 O     3.38512   -0.04440   -0.45351
 28 O    -3.38512   -0.04440   -0.45351
 29 O    -0.00000    0.08184    3.48563
 30 O     0.00000   -0.02659   -3.05689
 31 Re    0.00000   -0.05487   -0.22466
 32 Re    0.00000   -0.22009   -1.05798
 33 O     3.58352   -0.04444   -0.26214
 34 O    -3.58352   -0.04444   -0.26214
 35 O     0.00000   -0.04995    2.89495
 36 O     0.00000   -0.05400   -0.00274
 37 Re   -0.00000    0.15963    0.03096
 38 Re    0.00000   -0.03028    0.07950
 39 O    -0.03607   -0.02134   -0.03158
 40 O     0.03607   -0.02134   -0.03158
 41 O     0.00000   -0.12927    0.38747
 42 O     0.00000   -0.04881   -0.08136
 43 Re    0.00000   -0.20214    0.19752
 44 Re    0.00000   -0.71936   -0.94310
 45 O     0.32808   -0.46113   -0.33016
 46 O    -0.32808   -0.46113   -0.33016
 47 O    -0.00000    0.02131   -0.05761
 48 O     0.00000   -0.01950    0.15724
 49 Re    0.00000   -0.09094   -2.96258
 50 Re   -0.00000    0.02855    1.95160
 51 O     3.38058    0.04239   -0.45422
 52 O    -3.38058    0.04239   -0.45422
 53 O     0.00000   -0.01606    3.48732
 54 O     0.00000   -0.08208   -3.01036
 55 Re   -0.00000    0.07671   -0.18009
 56 Re   -0.00000    0.00492   -0.43798
 57 O     3.43533    0.09136   -0.14619
 58 O    -3.43533    0.09136   -0.14619
 59 O     0.00000   -0.10318    2.62619
 60 O     0.00000   -0.09504   -0.03547
 61 Re   -0.00000    0.08139    0.15476
 62 Re    0.00000    0.01175   -0.00024
 63 O    -0.02004    0.01654   -0.03317
 64 O     0.02004    0.01654   -0.03317
 65 O    -0.00000    0.15522   -0.02176
 66 O     0.00000   -0.02192   -0.01462
 67 Re   -0.00000    0.17154    0.26605
 68 Re    0.00000   -0.07199    0.47659
 69 O    -0.00038    0.04687    0.12579
 70 O     0.00038    0.04687    0.12579
 71 O     0.00000   -0.05573   -0.20936
 72 N    -0.00000    1.24527    0.20338
 73 N    -0.00000    0.02696   -0.50065
 74 O     0.00000   -0.07812   -0.48420
 75 O     0.00000   -0.20203    0.95723

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.225842   24.510305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.072352   25.111567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.933342   26.338716    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.603773   24.712528    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:19  -4.51   +inf  -608.292841    2      1      
iter:   2  10:50:32  -3.94  -3.22  -608.532860    3      1      
iter:   3  10:52:45  -4.20  -2.35  -608.290220    2      1      
iter:   4  10:54:59  -4.95  -3.90  -608.290184    2      1      
iter:   5  10:57:13  -5.40  -4.35  -608.290146    2      1      
iter:   6  10:59:27  -5.66  -4.70  -608.290123    2      1      
iter:   7  11:01:41  -5.93  -4.77  -608.290144    2      1      
iter:   8  11:03:55  -6.12  -4.76  -608.290042    2      1      
iter:   9  11:06:08  -6.61  -4.32  -608.290142    2      1      
iter:  10  11:08:21  -6.86  -4.83  -608.290166    2      1      
iter:  11  11:10:35  -6.93  -4.60  -608.290101    2      1      
iter:  12  11:12:51  -7.20  -4.66  -608.290113    2      1      
iter:  13  11:15:04  -7.53  -5.18  -608.290118    2      1      

Converged after 13 iterations.

Dipole moment: (-55.732216, -34.489355, -0.830019) |e|*Ang

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

Kinetic:       +566.968899
Potential:     -654.478661
External:        +0.000000
XC:            -547.052353
Entropy (-ST):   -1.701486
Local:          +27.122740
--------------------------
Free energy:   -609.140861
Extrapolated:  -608.290118

Fermi level: -5.93918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97732    0.13204
  0   310     -5.96719    0.12657
  0   311     -5.96621    0.12603
  0   312     -5.93460    0.10856

  1   309     -6.15021    0.39640
  1   310     -6.11850    0.38103
  1   311     -6.04448    0.32948
  1   312     -6.04321    0.32840



Forces in eV/Ang:
  0 O     0.00000   -0.00281    0.09765
  1 Re   -0.00000    0.14200   -2.96716
  2 Re    0.00000   -0.02449    1.95738
  3 O     3.37883    0.00225   -0.49305
  4 O    -3.37883    0.00225   -0.49305
  5 O     0.00000   -0.13438    3.48117
  6 O    -0.00000    0.10655   -3.01801
  7 Re    0.00000   -0.03848   -0.24823
  8 Re   -0.00000    0.31406   -0.98370
  9 O     3.42262   -0.06268   -0.15380
 10 O    -3.42262   -0.06268   -0.15380
 11 O    -0.00000    0.20352    2.71560
 12 O    -0.00000    0.05763    0.09478
 13 Re    0.00000   -0.06042    0.04274
 14 Re    0.00000   -0.01621    0.00406
 15 O     0.01540   -0.00044    0.00647
 16 O    -0.01540   -0.00044    0.00647
 17 O     0.00000   -0.31578    0.26600
 18 O     0.00000    0.00359    0.00289
 19 Re    0.00000   -0.04281    0.14502
 20 Re   -0.00000    0.43380   -0.55110
 21 O     0.02447    0.25772    0.21522
 22 O    -0.02447    0.25772    0.21522
 23 O    -0.00000    0.07526   -0.30478
 24 O    -0.00000    0.01870    0.12903
 25 Re    0.00000   -0.01671   -3.01225
 26 Re    0.00000   -0.00414    2.05879
 27 O     3.38533   -0.04439   -0.45309
 28 O    -3.38533   -0.04439   -0.45309
 29 O    -0.00000    0.08185    3.48636
 30 O     0.00000   -0.02663   -3.05620
 31 Re    0.00000   -0.05489   -0.22441
 32 Re    0.00000   -0.22017   -1.05756
 33 O     3.58359   -0.04446   -0.26202
 34 O    -3.58359   -0.04446   -0.26202
 35 O     0.00000   -0.04995    2.89492
 36 O     0.00000   -0.05397   -0.00280
 37 Re   -0.00000    0.15949    0.03198
 38 Re    0.00000   -0.03029    0.07992
 39 O    -0.03603   -0.02132   -0.03133
 40 O     0.03603   -0.02132   -0.03133
 41 O     0.00000   -0.12867    0.38754
 42 O     0.00000   -0.04894   -0.08130
 43 Re    0.00000   -0.20265    0.19809
 44 Re    0.00000   -0.73082   -0.95091
 45 O     0.32302   -0.45971   -0.32584
 46 O    -0.32302   -0.45971   -0.32584
 47 O    -0.00000    0.02098   -0.05707
 48 O     0.00000   -0.01947    0.15675
 49 Re    0.00000   -0.09103   -2.96234
 50 Re   -0.00000    0.02855    1.95256
 51 O     3.38079    0.04238   -0.45380
 52 O    -3.38079    0.04238   -0.45380
 53 O     0.00000   -0.01613    3.48819
 54 O     0.00000   -0.08207   -3.00954
 55 Re   -0.00000    0.07674   -0.17986
 56 Re   -0.00000    0.00487   -0.43745
 57 O     3.43536    0.09137   -0.14610
 58 O    -3.43536    0.09137   -0.14610
 59 O     0.00000   -0.10315    2.62628
 60 O     0.00000   -0.09494   -0.03531
 61 Re   -0.00000    0.08131    0.15517
 62 Re    0.00000    0.01171    0.00022
 63 O    -0.02001    0.01653   -0.03300
 64 O     0.02001    0.01653   -0.03300
 65 O    -0.00000    0.15553   -0.02123
 66 O     0.00000   -0.02172   -0.01469
 67 Re   -0.00000    0.17209    0.26554
 68 Re    0.00000   -0.07163    0.47525
 69 O     0.00073    0.04742    0.12391
 70 O    -0.00073    0.04742    0.12391
 71 O     0.00000   -0.05592   -0.20927
 72 N    -0.00000    1.22452    0.14247
 73 N     0.00000   -0.00538   -0.49693
 74 O     0.00000   -0.07434   -0.48185
 75 O     0.00000   -0.16373    0.97912

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.226870   24.510771    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.073388   25.111802    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.933220   26.339261    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.603531   24.710718    ( 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  11:35:29  -4.59   +inf  -608.289545    2      1      
iter:   2  11:37:43  -4.66  -3.60  -608.328586    2      1      
iter:   3  11:39:56  -4.83  -2.75  -608.289253    2      1      
iter:   4  11:42:09  -5.45  -3.79  -608.289486    2      1      
iter:   5  11:44:23  -5.62  -4.03  -608.289342    2      1      
iter:   6  11:46:39  -5.82  -4.12  -608.289270    2      1      
iter:   7  11:48:52  -6.34  -4.53  -608.289316    2      1      
iter:   8  11:51:05  -6.49  -4.66  -608.289301    2      1      
iter:   9  11:53:18  -6.45  -4.71  -608.289162    2      1      
iter:  10  11:55:32  -6.48  -4.20  -608.289308    2      1      
iter:  11  11:57:45  -6.88  -4.65  -608.289255    2      1      
iter:  12  12:00:01  -7.23  -4.89  -608.289265    2      1      
iter:  13  12:02:14  -7.48  -5.01  -608.289275    2      1      

Converged after 13 iterations.

Dipole moment: (-55.732199, -34.488359, -0.829469) |e|*Ang

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

Kinetic:       +567.071290
Potential:     -654.557822
External:        +0.000000
XC:            -547.075511
Entropy (-ST):   -1.701502
Local:          +27.123519
--------------------------
Free energy:   -609.140026
Extrapolated:  -608.289275

Fermi level: -5.93866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97678    0.13204
  0   310     -5.96674    0.12661
  0   311     -5.96567    0.12603
  0   312     -5.93413    0.10859

  1   309     -6.14962    0.39637
  1   310     -6.11797    0.38103
  1   311     -6.04392    0.32946
  1   312     -6.04272    0.32843



Forces in eV/Ang:
  0 O     0.00000   -0.00278    0.09797
  1 Re   -0.00000    0.14199   -2.96733
  2 Re    0.00000   -0.02449    1.95685
  3 O     3.37868    0.00225   -0.49334
  4 O    -3.37868    0.00225   -0.49334
  5 O     0.00000   -0.13443    3.48051
  6 O    -0.00000    0.10649   -3.01853
  7 Re    0.00000   -0.03847   -0.24857
  8 Re   -0.00000    0.31414   -0.98426
  9 O     3.42267   -0.06267   -0.15397
 10 O    -3.42267   -0.06267   -0.15397
 11 O    -0.00000    0.20360    2.71541
 12 O    -0.00000    0.05749    0.09447
 13 Re    0.00000   -0.06072    0.04246
 14 Re    0.00000   -0.01626    0.00371
 15 O     0.01531   -0.00044    0.00638
 16 O    -0.01531   -0.00044    0.00638
 17 O     0.00000   -0.31545    0.26559
 18 O     0.00000    0.00361    0.00279
 19 Re    0.00000   -0.04254    0.14551
 20 Re   -0.00000    0.43381   -0.54918
 21 O     0.02443    0.25776    0.21599
 22 O    -0.02443    0.25776    0.21599
 23 O    -0.00000    0.07501   -0.30443
 24 O    -0.00000    0.01869    0.12934
 25 Re    0.00000   -0.01671   -3.01243
 26 Re    0.00000   -0.00415    2.05827
 27 O     3.38519   -0.04440   -0.45337
 28 O    -3.38519   -0.04440   -0.45337
 29 O    -0.00000    0.08185    3.48566
 30 O     0.00000   -0.02661   -3.05666
 31 Re    0.00000   -0.05486   -0.22480
 32 Re    0.00000   -0.22017   -1.05805
 33 O     3.58366   -0.04450   -0.26217
 34 O    -3.58366   -0.04450   -0.26217
 35 O     0.00000   -0.04999    2.89486
 36 O     0.00000   -0.05400   -0.00306
 37 Re   -0.00000    0.15939    0.03230
 38 Re    0.00000   -0.03031    0.07942
 39 O    -0.03608   -0.02134   -0.03129
 40 O     0.03608   -0.02134   -0.03129
 41 O     0.00000   -0.12814    0.38762
 42 O     0.00000   -0.04897   -0.08125
 43 Re    0.00000   -0.20316    0.19782
 44 Re    0.00000   -0.73507   -0.98033
 45 O     0.32100   -0.45953   -0.32302
 46 O    -0.32100   -0.45953   -0.32302
 47 O    -0.00000    0.02094   -0.05653
 48 O     0.00000   -0.01949    0.15704
 49 Re    0.00000   -0.09102   -2.96251
 50 Re   -0.00000    0.02856    1.95204
 51 O     3.38064    0.04239   -0.45408
 52 O    -3.38064    0.04239   -0.45408
 53 O     0.00000   -0.01608    3.48746
 54 O     0.00000   -0.08203   -3.01009
 55 Re   -0.00000    0.07670   -0.18021
 56 Re   -0.00000    0.00481   -0.43805
 57 O     3.43544    0.09137   -0.14623
 58 O    -3.43544    0.09137   -0.14623
 59 O     0.00000   -0.10321    2.62601
 60 O     0.00000   -0.09480   -0.03556
 61 Re   -0.00000    0.08122    0.15538
 62 Re    0.00000    0.01179   -0.00016
 63 O    -0.02005    0.01657   -0.03302
 64 O     0.02005    0.01657   -0.03302
 65 O    -0.00000    0.15517   -0.02164
 66 O     0.00000   -0.02174   -0.01474
 67 Re   -0.00000    0.17248    0.26497
 68 Re    0.00000   -0.07084    0.47608
 69 O     0.00133    0.04806    0.12382
 70 O    -0.00133    0.04806    0.12382
 71 O     0.00000   -0.05594   -0.20869
 72 N    -0.00000    1.19109    0.12589
 73 N     0.00000   -0.02207   -0.48032
 74 O     0.00000   -0.06732   -0.50227
 75 O     0.00000   -0.11966    1.00367

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe      O              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.231456   24.512354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.078321   25.114948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.935247   26.341605    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.605455   24.704889    ( 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  12:18:48  -3.57   +inf  -608.296285    2      1      
iter:   2  12:21:01  -3.45  -2.98  -608.974116    3      1      
iter:   3  12:23:15  -3.76  -2.12  -608.285713    3      1      
iter:   4  12:25:28  -4.38  -3.72  -608.286024    2      1      
iter:   5  12:27:42  -4.77  -3.63  -608.285611    2      1      
iter:   6  12:29:56  -5.01  -3.85  -608.285436    2      1      
iter:   7  12:32:10  -5.29  -4.20  -608.285436    2      1      
iter:   8  12:34:24  -5.50  -4.25  -608.285228    2      1      
iter:   9  12:36:38  -5.67  -4.06  -608.286332    2      1      
iter:  10  12:38:51  -5.63  -3.65  -608.285250    2      1      
iter:  11  12:41:04  -6.00  -4.25  -608.285341    2      1      
iter:  12  12:43:18  -6.04  -4.27  -608.285272    2      1      
iter:  13  12:45:32  -6.37  -4.65  -608.285279    2      1      
iter:  14  12:47:45  -6.57  -4.72  -608.285256    2      1      
iter:  15  12:49:59  -6.84  -4.61  -608.285426    1      1      
iter:  16  12:52:13  -6.98  -4.32  -608.285278    2      1      
iter:  17  12:54:27  -7.15  -4.80  -608.285316    2      1      
iter:  18  12:56:41  -7.34  -4.74  -608.285293    2      1      
iter:  19  12:58:56  -7.47  -5.02  -608.285300    2      1      

Converged after 19 iterations.

Dipole moment: (-55.732158, -34.488132, -0.825146) |e|*Ang

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

Kinetic:       +567.467616
Potential:     -654.873448
External:        +0.000000
XC:            -547.154682
Entropy (-ST):   -1.701602
Local:          +27.126015
--------------------------
Free energy:   -609.136101
Extrapolated:  -608.285300

Fermi level: -5.93457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97273    0.13206
  0   310     -5.96265    0.12661
  0   311     -5.96159    0.12603
  0   312     -5.92998    0.10856

  1   309     -6.14557    0.39639
  1   310     -6.11389    0.38103
  1   311     -6.03971    0.32935
  1   312     -6.03865    0.32844



Forces in eV/Ang:
  0 O     0.00000   -0.00277    0.09784
  1 Re   -0.00000    0.14201   -2.96718
  2 Re    0.00000   -0.02451    1.95632
  3 O     3.37859    0.00224   -0.49353
  4 O    -3.37859    0.00224   -0.49353
  5 O     0.00000   -0.13447    3.48069
  6 O    -0.00000    0.10648   -3.01810
  7 Re    0.00000   -0.03847   -0.24832
  8 Re   -0.00000    0.31432   -0.98440
  9 O     3.42257   -0.06267   -0.15398
 10 O    -3.42257   -0.06267   -0.15398
 11 O    -0.00000    0.20363    2.71533
 12 O    -0.00000    0.05730    0.09456
 13 Re    0.00000   -0.06206    0.04311
 14 Re    0.00000   -0.01636    0.00424
 15 O     0.01528   -0.00049    0.00643
 16 O    -0.01528   -0.00049    0.00643
 17 O     0.00000   -0.31505    0.26588
 18 O     0.00000    0.00362    0.00289
 19 Re    0.00000   -0.04158    0.14439
 20 Re   -0.00000    0.43606   -0.55142
 21 O     0.02398    0.25835    0.21674
 22 O    -0.02398    0.25835    0.21674
 23 O    -0.00000    0.07487   -0.30320
 24 O    -0.00000    0.01867    0.12921
 25 Re    0.00000   -0.01678   -3.01230
 26 Re    0.00000   -0.00415    2.05777
 27 O     3.38510   -0.04439   -0.45355
 28 O    -3.38510   -0.04439   -0.45355
 29 O    -0.00000    0.08190    3.48566
 30 O     0.00000   -0.02662   -3.05622
 31 Re    0.00000   -0.05476   -0.22440
 32 Re    0.00000   -0.22028   -1.05797
 33 O     3.58363   -0.04453   -0.26220
 34 O    -3.58363   -0.04453   -0.26220
 35 O     0.00000   -0.04999    2.89492
 36 O     0.00000   -0.05430   -0.00292
 37 Re   -0.00000    0.16077    0.03303
 38 Re    0.00000   -0.03031    0.07959
 39 O    -0.03616   -0.02139   -0.03131
 40 O     0.03616   -0.02139   -0.03131
 41 O     0.00000   -0.12742    0.38444
 42 O     0.00000   -0.04885   -0.08090
 43 Re    0.00000   -0.20552    0.19609
 44 Re    0.00000   -0.74900   -1.06056
 45 O     0.31521   -0.45846   -0.31548
 46 O    -0.31521   -0.45846   -0.31548
 47 O    -0.00000    0.02092   -0.05379
 48 O     0.00000   -0.01951    0.15690
 49 Re    0.00000   -0.09094   -2.96237
 50 Re   -0.00000    0.02858    1.95154
 51 O     3.38055    0.04239   -0.45427
 52 O    -3.38055    0.04239   -0.45427
 53 O     0.00000   -0.01613    3.48758
 54 O     0.00000   -0.08196   -3.00968
 55 Re   -0.00000    0.07659   -0.17980
 56 Re   -0.00000    0.00481   -0.43794
 57 O     3.43540    0.09136   -0.14625
 58 O    -3.43540    0.09136   -0.14625
 59 O     0.00000   -0.10327    2.62594
 60 O     0.00000   -0.09429   -0.03549
 61 Re   -0.00000    0.08048    0.15664
 62 Re    0.00000    0.01191    0.00018
 63 O    -0.02004    0.01666   -0.03322
 64 O     0.02004    0.01666   -0.03322
 65 O    -0.00000    0.15538   -0.02256
 66 O     0.00000   -0.02159   -0.01462
 67 Re   -0.00000    0.17396    0.26273
 68 Re    0.00000   -0.06904    0.47515
 69 O     0.00332    0.05054    0.12316
 70 O    -0.00332    0.05054    0.12316
 71 O     0.00000   -0.05690   -0.20695
 72 N    -0.00000    1.04579    0.05855
 73 N     0.00000   -0.09585   -0.51846
 74 O     0.00000   -0.04497   -0.48392
 75 O    -0.00000    0.03195    1.10689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.233442   24.512640    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.081045   25.117134    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938746   26.343845    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.608330   24.703062    ( 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  13:23:34  -4.00   +inf  -608.286294    3      1      
iter:   2  13:25:47  -4.25  -3.37  -608.349384    3      1      
iter:   3  13:28:00  -4.48  -2.60  -608.288757    3      1      
iter:   4  13:30:12  -4.91  -3.19  -608.283049    2      1      
iter:   5  13:32:25  -5.49  -4.23  -608.282944    2      1      
iter:   6  13:34:39  -5.62  -4.50  -608.282791    2      1      
iter:   7  13:36:52  -6.05  -4.55  -608.282835    2      1      
iter:   8  13:39:06  -6.29  -4.67  -608.282799    2      1      
iter:   9  13:41:20  -6.45  -4.41  -608.282976    2      1      
iter:  10  13:43:33  -6.73  -4.35  -608.282863    2      1      
iter:  11  13:45:47  -6.95  -4.93  -608.282852    2      1      
iter:  12  13:48:00  -7.02  -4.80  -608.282856    2      1      
iter:  13  13:50:32  -7.20  -4.82  -608.282875    2      1      
iter:  14  13:52:45  -7.46  -4.95  -608.282844    1      1      

Converged after 14 iterations.

Dipole moment: (-55.732155, -34.489181, -0.824641) |e|*Ang

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

Kinetic:       +567.486986
Potential:     -654.895186
External:        +0.000000
XC:            -547.149722
Entropy (-ST):   -1.701624
Local:          +27.125889
--------------------------
Free energy:   -609.133657
Extrapolated:  -608.282844

Fermi level: -5.93395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97216    0.13208
  0   310     -5.96196    0.12657
  0   311     -5.96097    0.12603
  0   312     -5.92932    0.10854

  1   309     -6.14505    0.39643
  1   310     -6.11324    0.38101
  1   311     -6.03907    0.32933
  1   312     -6.03800    0.32842



Forces in eV/Ang:
  0 O     0.00000   -0.00276    0.09772
  1 Re   -0.00000    0.14197   -2.96685
  2 Re    0.00000   -0.02452    1.95734
  3 O     3.37900    0.00223   -0.49303
  4 O    -3.37900    0.00223   -0.49303
  5 O     0.00000   -0.13442    3.48117
  6 O    -0.00000    0.10649   -3.01703
  7 Re    0.00000   -0.03852   -0.24797
  8 Re   -0.00000    0.31419   -0.98421
  9 O     3.42252   -0.06269   -0.15361
 10 O    -3.42252   -0.06269   -0.15361
 11 O    -0.00000    0.20365    2.71546
 12 O    -0.00000    0.05733    0.09463
 13 Re    0.00000   -0.06274    0.04349
 14 Re    0.00000   -0.01629    0.00411
 15 O     0.01520   -0.00053    0.00662
 16 O    -0.01520   -0.00053    0.00662
 17 O     0.00000   -0.31503    0.26736
 18 O     0.00000    0.00379    0.00252
 19 Re    0.00000   -0.04153    0.14426
 20 Re   -0.00000    0.43755   -0.55698
 21 O     0.02382    0.25849    0.21744
 22 O    -0.02382    0.25849    0.21744
 23 O    -0.00000    0.07406   -0.30298
 24 O    -0.00000    0.01867    0.12911
 25 Re    0.00000   -0.01686   -3.01198
 26 Re    0.00000   -0.00415    2.05872
 27 O     3.38551   -0.04440   -0.45306
 28 O    -3.38551   -0.04440   -0.45306
 29 O    -0.00000    0.08191    3.48593
 30 O     0.00000   -0.02660   -3.05515
 31 Re    0.00000   -0.05474   -0.22408
 32 Re    0.00000   -0.22033   -1.05772
 33 O     3.58357   -0.04455   -0.26184
 34 O    -3.58357   -0.04455   -0.26184
 35 O     0.00000   -0.05000    2.89506
 36 O     0.00000   -0.05466   -0.00282
 37 Re   -0.00000    0.16186    0.03197
 38 Re    0.00000   -0.03025    0.07946
 39 O    -0.03625   -0.02144   -0.03099
 40 O     0.03625   -0.02144   -0.03099
 41 O     0.00000   -0.12760    0.38421
 42 O     0.00000   -0.04872   -0.08098
 43 Re    0.00000   -0.20548    0.19567
 44 Re    0.00000   -0.74373   -1.07043
 45 O     0.31190   -0.45895   -0.31497
 46 O    -0.31190   -0.45895   -0.31497
 47 O    -0.00000    0.02071   -0.05420
 48 O     0.00000   -0.01952    0.15673
 49 Re    0.00000   -0.09083   -2.96204
 50 Re   -0.00000    0.02859    1.95252
 51 O     3.38095    0.04240   -0.45377
 52 O    -3.38095    0.04240   -0.45377
 53 O     0.00000   -0.01619    3.48797
 54 O     0.00000   -0.08199   -3.00865
 55 Re   -0.00000    0.07661   -0.17945
 56 Re   -0.00000    0.00496   -0.43765
 57 O     3.43533    0.09138   -0.14588
 58 O    -3.43533    0.09138   -0.14588
 59 O     0.00000   -0.10328    2.62610
 60 O     0.00000   -0.09390   -0.03574
 61 Re   -0.00000    0.08046    0.15659
 62 Re    0.00000    0.01177    0.00018
 63 O    -0.02002    0.01672   -0.03290
 64 O     0.02002    0.01672   -0.03290
 65 O    -0.00000    0.15505   -0.02255
 66 O     0.00000   -0.02170   -0.01475
 67 Re   -0.00000    0.17366    0.26163
 68 Re    0.00000   -0.07001    0.47349
 69 O     0.00412    0.05163    0.11895
 70 O    -0.00412    0.05163    0.11895
 71 O     0.00000   -0.05621   -0.20727
 72 N    -0.00000    1.05588    0.08018
 73 N     0.00000   -0.11229   -0.49316
 74 O     0.00000   -0.05782   -0.50109
 75 O    -0.00000    0.01732    1.11188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.235539   24.512065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.084789   25.122139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.948487   26.348573    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.614764   24.701282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:15  -3.26   +inf  -608.313206    3      1      
iter:   2  14:30:28  -3.10  -2.79  -609.811826    3      1      
iter:   3  14:32:41  -3.44  -1.93  -608.285262    3      1      
iter:   4  14:34:53  -4.00  -3.05  -608.278566    3      1      
iter:   5  14:37:06  -4.57  -3.67  -608.277410    2      1      
iter:   6  14:39:20  -4.74  -3.99  -608.276707    2      1      
iter:   7  14:41:34  -5.14  -4.10  -608.276764    2      1      
iter:   8  14:43:47  -5.17  -4.09  -608.278404    2      1      
iter:   9  14:46:01  -5.62  -3.53  -608.276754    2      1      
iter:  10  14:48:15  -5.82  -3.96  -608.276837    2      1      
iter:  11  14:50:28  -5.97  -4.04  -608.276784    2      1      
iter:  12  14:52:42  -6.08  -4.24  -608.276788    2      1      
iter:  13  14:54:56  -6.11  -4.51  -608.276778    2      1      
iter:  14  14:57:09  -6.28  -4.59  -608.277040    2      1      
iter:  15  14:59:22  -6.76  -4.06  -608.276691    2      1      
iter:  16  15:01:35  -6.87  -4.30  -608.276791    2      1      
iter:  17  15:03:49  -7.16  -4.62  -608.276772    2      1      
iter:  18  15:06:03  -7.20  -4.83  -608.276786    2      1      
iter:  19  15:08:17  -7.43  -4.94  -608.276784    2      1      

Converged after 19 iterations.

Dipole moment: (-55.732164, -34.493456, -0.824002) |e|*Ang

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

Kinetic:       +567.392975
Potential:     -654.842612
External:        +0.000000
XC:            -547.104411
Entropy (-ST):   -1.701596
Local:          +27.128062
--------------------------
Free energy:   -609.127582
Extrapolated:  -608.276784

Fermi level: -5.93331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97152    0.13208
  0   310     -5.96138    0.12661
  0   311     -5.96029    0.12601
  0   312     -5.92878    0.10859

  1   309     -6.14435    0.39640
  1   310     -6.11249    0.38095
  1   311     -6.03843    0.32934
  1   312     -6.03739    0.32844



Forces in eV/Ang:
  0 O     0.00000   -0.00268    0.09798
  1 Re   -0.00000    0.14181   -2.96684
  2 Re    0.00000   -0.02451    1.95771
  3 O     3.37902    0.00223   -0.49301
  4 O    -3.37902    0.00223   -0.49301
  5 O     0.00000   -0.13422    3.48104
  6 O    -0.00000    0.10648   -3.01704
  7 Re    0.00000   -0.03861   -0.24797
  8 Re   -0.00000    0.31345   -0.98459
  9 O     3.42266   -0.06270   -0.15338
 10 O    -3.42266   -0.06270   -0.15338
 11 O    -0.00000    0.20368    2.71546
 12 O    -0.00000    0.05771    0.09565
 13 Re    0.00000   -0.06411    0.04467
 14 Re    0.00000   -0.01632    0.00331
 15 O     0.01509   -0.00051    0.00680
 16 O    -0.01509   -0.00051    0.00680
 17 O     0.00000   -0.31592    0.27282
 18 O     0.00000    0.00415    0.00229
 19 Re    0.00000   -0.04183    0.14459
 20 Re   -0.00000    0.43788   -0.57382
 21 O     0.02343    0.25805    0.21769
 22 O    -0.02343    0.25805    0.21769
 23 O    -0.00000    0.07352   -0.30218
 24 O    -0.00000    0.01867    0.12943
 25 Re    0.00000   -0.01713   -3.01196
 26 Re    0.00000   -0.00415    2.05907
 27 O     3.38550   -0.04439   -0.45304
 28 O    -3.38550   -0.04439   -0.45304
 29 O    -0.00000    0.08189    3.48527
 30 O     0.00000   -0.02658   -3.05514
 31 Re    0.00000   -0.05467   -0.22406
 32 Re    0.00000   -0.22028   -1.05794
 33 O     3.58350   -0.04453   -0.26166
 34 O    -3.58350   -0.04453   -0.26166
 35 O     0.00000   -0.04997    2.89491
 36 O     0.00000   -0.05554   -0.00165
 37 Re   -0.00000    0.16477    0.02662
 38 Re    0.00000   -0.03020    0.07903
 39 O    -0.03617   -0.02149   -0.03070
 40 O     0.03617   -0.02149   -0.03070
 41 O     0.00000   -0.12865    0.38347
 42 O     0.00000   -0.04841   -0.08084
 43 Re    0.00000   -0.20453    0.19640
 44 Re    0.00000   -0.72248   -1.05635
 45 O     0.31147   -0.46077   -0.31935
 46 O    -0.31147   -0.46077   -0.31935
 47 O    -0.00000    0.02059   -0.05550
 48 O     0.00000   -0.01958    0.15689
 49 Re    0.00000   -0.09043   -2.96200
 50 Re   -0.00000    0.02858    1.95287
 51 O     3.38095    0.04240   -0.45375
 52 O    -3.38095    0.04240   -0.45375
 53 O     0.00000   -0.01635    3.48773
 54 O     0.00000   -0.08197   -3.00867
 55 Re   -0.00000    0.07661   -0.17937
 56 Re   -0.00000    0.00543   -0.43764
 57 O     3.43533    0.09138   -0.14569
 58 O    -3.43533    0.09138   -0.14569
 59 O     0.00000   -0.10335    2.62614
 60 O     0.00000   -0.09330   -0.03621
 61 Re   -0.00000    0.08057    0.15548
 62 Re    0.00000    0.01174   -0.00043
 63 O    -0.01990    0.01673   -0.03270
 64 O     0.01990    0.01673   -0.03270
 65 O    -0.00000    0.15470   -0.02265
 66 O     0.00000   -0.02175   -0.01492
 67 Re   -0.00000    0.17195    0.26245
 68 Re    0.00000   -0.07283    0.47196
 69 O     0.00386    0.05342    0.11370
 70 O    -0.00386    0.05342    0.11370
 71 O     0.00000   -0.05550   -0.20801
 72 N    -0.00000    1.10812    0.17095
 73 N     0.00000   -0.09781   -0.52770
 74 O     0.00000   -0.15849   -0.47712
 75 O     0.00000   -0.08400    1.09070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230696   24.509923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079870   25.119422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.946094   26.346496    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.614545   24.704544    ( 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  15:46:01  -3.61   +inf  -608.281001    2      1      
iter:   2  15:48:14  -4.18  -3.50  -608.310995    3      1      
iter:   3  15:50:28  -4.45  -2.73  -608.282112    3      1      
iter:   4  15:52:41  -4.72  -3.26  -608.279104    2      1      
iter:   5  15:54:54  -5.04  -3.48  -608.277443    2      1      
iter:   6  15:57:09  -5.07  -3.98  -608.277397    2      1      
iter:   7  15:59:23  -5.38  -4.15  -608.277232    2      1      
iter:   8  16:01:36  -5.57  -4.13  -608.277197    2      1      
iter:   9  16:03:51  -5.77  -4.03  -608.278599    2      1      
iter:  10  16:06:04  -5.63  -3.58  -608.277446    2      1      
iter:  11  16:08:18  -5.80  -4.05  -608.277177    2      1      
iter:  12  16:10:32  -5.99  -4.23  -608.277272    2      1      
iter:  13  16:12:47  -6.32  -4.58  -608.277228    2      1      
iter:  14  16:15:01  -6.59  -4.69  -608.277219    2      1      
iter:  15  16:17:15  -6.88  -4.83  -608.277304    2      1      
iter:  16  16:19:28  -7.05  -4.52  -608.277230    2      1      
iter:  17  16:21:41  -7.21  -4.84  -608.277182    2      1      
iter:  18  16:23:55  -7.44  -4.51  -608.277238    2      1      

Converged after 18 iterations.

Dipole moment: (-55.732208, -34.495125, -0.826392) |e|*Ang

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

Kinetic:       +567.051026
Potential:     -654.578365
External:        +0.000000
XC:            -547.023314
Entropy (-ST):   -1.701509
Local:          +27.124169
--------------------------
Free energy:   -609.127993
Extrapolated:  -608.277238

Fermi level: -5.93578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97398    0.13208
  0   310     -5.96390    0.12663
  0   311     -5.96281    0.12603
  0   312     -5.93127    0.10861

  1   309     -6.14673    0.39637
  1   310     -6.11497    0.38096
  1   311     -6.04097    0.32940
  1   312     -6.03987    0.32845



Forces in eV/Ang:
  0 O     0.00000   -0.00265    0.09805
  1 Re   -0.00000    0.14180   -2.96737
  2 Re    0.00000   -0.02450    1.95639
  3 O     3.37858    0.00224   -0.49338
  4 O    -3.37858    0.00224   -0.49338
  5 O     0.00000   -0.13411    3.48068
  6 O    -0.00000    0.10648   -3.01871
  7 Re    0.00000   -0.03858   -0.24844
  8 Re   -0.00000    0.31326   -0.98490
  9 O     3.42291   -0.06269   -0.15385
 10 O    -3.42291   -0.06269   -0.15385
 11 O    -0.00000    0.20365    2.71536
 12 O    -0.00000    0.05775    0.09594
 13 Re    0.00000   -0.06314    0.04469
 14 Re    0.00000   -0.01614    0.00295
 15 O     0.01510   -0.00043    0.00640
 16 O    -0.01510   -0.00043    0.00640
 17 O     0.00000   -0.31680    0.27471
 18 O     0.00000    0.00393    0.00291
 19 Re    0.00000   -0.04266    0.14474
 20 Re   -0.00000    0.43265   -0.58402
 21 O     0.02402    0.25725    0.21688
 22 O    -0.02402    0.25725    0.21688
 23 O    -0.00000    0.07435   -0.30320
 24 O    -0.00000    0.01871    0.12948
 25 Re    0.00000   -0.01713   -3.01245
 26 Re    0.00000   -0.00416    2.05778
 27 O     3.38507   -0.04439   -0.45340
 28 O    -3.38507   -0.04439   -0.45340
 29 O    -0.00000    0.08180    3.48499
 30 O     0.00000   -0.02661   -3.05677
 31 Re    0.00000   -0.05470   -0.22448
 32 Re    0.00000   -0.22022   -1.05849
 33 O     3.58361   -0.04446   -0.26209
 34 O    -3.58361   -0.04446   -0.26209
 35 O     0.00000   -0.04996    2.89461
 36 O     0.00000   -0.05522   -0.00113
 37 Re   -0.00000    0.16383    0.02508
 38 Re    0.00000   -0.03014    0.07919
 39 O    -0.03599   -0.02151   -0.03104
 40 O     0.03599   -0.02151   -0.03104
 41 O     0.00000   -0.12803    0.38351
 42 O     0.00000   -0.04841   -0.08047
 43 Re    0.00000   -0.20231    0.19801
 44 Re    0.00000   -0.71098   -0.99026
 45 O     0.31896   -0.46138   -0.32922
 46 O    -0.31896   -0.46138   -0.32922
 47 O    -0.00000    0.02058   -0.05699
 48 O     0.00000   -0.01962    0.15696
 49 Re    0.00000   -0.09043   -2.96253
 50 Re   -0.00000    0.02857    1.95159
 51 O     3.38052    0.04239   -0.45412
 52 O    -3.38052    0.04239   -0.45412
 53 O     0.00000   -0.01632    3.48743
 54 O     0.00000   -0.08198   -3.01030
 55 Re   -0.00000    0.07664   -0.17986
 56 Re   -0.00000    0.00549   -0.43794
 57 O     3.43553    0.09131   -0.14617
 58 O    -3.43553    0.09131   -0.14617
 59 O     0.00000   -0.10331    2.62598
 60 O     0.00000   -0.09347   -0.03619
 61 Re   -0.00000    0.08099    0.15479
 62 Re    0.00000    0.01158   -0.00044
 63 O    -0.01984    0.01660   -0.03302
 64 O     0.01984    0.01660   -0.03302
 65 O    -0.00000    0.15480   -0.02161
 66 O     0.00000   -0.02164   -0.01453
 67 Re   -0.00000    0.17036    0.26584
 68 Re    0.00000   -0.07516    0.47423
 69 O     0.00155    0.05172    0.11544
 70 O    -0.00155    0.05172    0.11544
 71 O     0.00000   -0.05556   -0.20932
 72 N    -0.00000    1.25859    0.25908
 73 N     0.00000   -0.01630   -0.47298
 74 O     0.00000   -0.15408   -0.52393
 75 O     0.00000   -0.19753    0.99250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230335   24.510816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.078025   25.118579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.939797   26.344673    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.615309   24.703898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:39:03  -3.86   +inf  -608.280252    2      1      
iter:   2  16:41:16  -4.05  -3.27  -608.399674    3      1      
iter:   3  16:43:30  -4.26  -2.50  -608.280876    2      1      
iter:   4  16:45:43  -4.80  -3.30  -608.278536    2      1      
iter:   5  16:47:57  -5.19  -4.14  -608.278305    2      1      
iter:   6  16:50:10  -5.45  -4.34  -608.278320    2      1      
iter:   7  16:52:24  -5.76  -4.56  -608.278314    2      1      
iter:   8  16:54:38  -6.06  -4.62  -608.278268    2      1      
iter:   9  16:56:51  -6.21  -4.34  -608.278420    2      1      
iter:  10  16:59:05  -6.27  -4.34  -608.278657    2      1      
iter:  11  17:01:18  -6.43  -3.98  -608.278328    2      1      
iter:  12  17:03:31  -6.84  -4.92  -608.278341    2      1      
iter:  13  17:05:45  -7.13  -4.93  -608.278337    2      1      
iter:  14  17:07:59  -7.18  -5.03  -608.278309    2      1      
iter:  15  17:10:12  -7.63  -5.06  -608.278340    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732205, -34.495994, -0.823478) |e|*Ang

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

Kinetic:       +566.980254
Potential:     -654.525553
External:        +0.000000
XC:            -547.007495
Entropy (-ST):   -1.701501
Local:          +27.125205
--------------------------
Free energy:   -609.129091
Extrapolated:  -608.278340

Fermi level: -5.93315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.97139    0.13210
  0   310     -5.96127    0.12663
  0   311     -5.96022    0.12606
  0   312     -5.92863    0.10860

  1   309     -6.14408    0.39636
  1   310     -6.11231    0.38095
  1   311     -6.03827    0.32934
  1   312     -6.03725    0.32847



Forces in eV/Ang:
  0 O     0.00000   -0.00269    0.09814
  1 Re   -0.00000    0.14178   -2.96768
  2 Re    0.00000   -0.02451    1.95593
  3 O     3.37877    0.00224   -0.49361
  4 O    -3.37877    0.00224   -0.49361
  5 O     0.00000   -0.13412    3.48017
  6 O    -0.00000    0.10644   -3.01877
  7 Re    0.00000   -0.03856   -0.24841
  8 Re   -0.00000    0.31341   -0.98508
  9 O     3.42283   -0.06268   -0.15395
 10 O    -3.42283   -0.06268   -0.15395
 11 O    -0.00000    0.20364    2.71585
 12 O    -0.00000    0.05764    0.09617
 13 Re    0.00000   -0.06299    0.04476
 14 Re    0.00000   -0.01617    0.00360
 15 O     0.01522   -0.00046    0.00679
 16 O    -0.01522   -0.00046    0.00679
 17 O     0.00000   -0.31747    0.27435
 18 O     0.00000    0.00380    0.00297
 19 Re    0.00000   -0.04259    0.14388
 20 Re   -0.00000    0.43822   -0.57691
 21 O     0.02413    0.25712    0.21690
 22 O    -0.02413    0.25712    0.21690
 23 O    -0.00000    0.07460   -0.30261
 24 O    -0.00000    0.01871    0.12951
 25 Re    0.00000   -0.01706   -3.01277
 26 Re    0.00000   -0.00415    2.05732
 27 O     3.38525   -0.04438   -0.45364
 28 O    -3.38525   -0.04438   -0.45364
 29 O    -0.00000    0.08179    3.48455
 30 O     0.00000   -0.02662   -3.05688
 31 Re    0.00000   -0.05470   -0.22438
 32 Re    0.00000   -0.22021   -1.05879
 33 O     3.58357   -0.04446   -0.26219
 34 O    -3.58357   -0.04446   -0.26219
 35 O     0.00000   -0.04997    2.89503
 36 O     0.00000   -0.05513   -0.00076
 37 Re   -0.00000    0.16311    0.02578
 38 Re    0.00000   -0.03008    0.07973
 39 O    -0.03598   -0.02150   -0.03059
 40 O     0.03598   -0.02150   -0.03059
 41 O     0.00000   -0.12702    0.38399
 42 O     0.00000   -0.04857   -0.08030
 43 Re    0.00000   -0.20206    0.19750
 44 Re    0.00000   -0.72544   -0.97987
 45 O     0.31642   -0.45969   -0.32650
 46 O    -0.31642   -0.45969   -0.32650
 47 O    -0.00000    0.02053   -0.05644
 48 O     0.00000   -0.01959    0.15705
 49 Re    0.00000   -0.09046   -2.96282
 50 Re   -0.00000    0.02858    1.95113
 51 O     3.38070    0.04239   -0.45436
 52 O    -3.38070    0.04239   -0.45436
 53 O     0.00000   -0.01632    3.48709
 54 O     0.00000   -0.08193   -3.01036
 55 Re   -0.00000    0.07663   -0.17979
 56 Re   -0.00000    0.00540   -0.43805
 57 O     3.43550    0.09129   -0.14628
 58 O    -3.43550    0.09129   -0.14628
 59 O     0.00000   -0.10331    2.62650
 60 O     0.00000   -0.09352   -0.03569
 61 Re   -0.00000    0.08095    0.15519
 62 Re    0.00000    0.01160    0.00016
 63 O    -0.01980    0.01660   -0.03266
 64 O     0.01980    0.01660   -0.03266
 65 O    -0.00000    0.15489   -0.02178
 66 O     0.00000   -0.02144   -0.01451
 67 Re   -0.00000    0.17035    0.26530
 68 Re    0.00000   -0.07410    0.47233
 69 O     0.00245    0.05202    0.11492
 70 O    -0.00245    0.05202    0.11492
 71 O     0.00000   -0.05604   -0.20876
 72 N    -0.00000    1.23781    0.22445
 73 N    -0.00000    0.01381   -0.51532
 74 O     0.00000   -0.07002   -0.48738
 75 O     0.00000   -0.19798    1.00642

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.233057   24.513102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.080040   25.121428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938781   26.346719    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.619382   24.700579    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:26  -3.84   +inf  -608.280903    3      1      
iter:   2  17:41:39  -3.96  -3.10  -608.329387    3      1      
iter:   3  17:43:53  -4.20  -2.68  -608.298773    2      1      
iter:   4  17:46:06  -4.68  -2.81  -608.275724    3      1      
iter:   5  17:48:19  -5.17  -4.10  -608.275396    2      1      
iter:   6  17:50:33  -5.29  -4.18  -608.275362    2      1      
iter:   7  17:52:48  -5.57  -4.41  -608.275336    2      1      
iter:   8  17:55:03  -5.83  -4.36  -608.275415    2      1      
iter:   9  17:57:15  -6.22  -4.50  -608.275368    2      1      
iter:  10  17:59:29  -6.30  -4.32  -608.275498    2      1      
iter:  11  18:01:42  -6.66  -4.38  -608.275349    2      1      
iter:  12  18:03:57  -6.77  -4.41  -608.275441    2      1      
iter:  13  18:06:11  -6.85  -4.68  -608.275391    2      1      
iter:  14  18:08:26  -7.04  -5.01  -608.275408    2      1      
iter:  15  18:10:40  -7.34  -4.97  -608.275383    2      1      
iter:  16  18:12:54  -7.59  -4.90  -608.275414    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732171, -34.497399, -0.820121) |e|*Ang

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

Kinetic:       +566.951072
Potential:     -654.509965
External:        +0.000000
XC:            -546.991896
Entropy (-ST):   -1.701555
Local:          +27.126153
--------------------------
Free energy:   -609.126191
Extrapolated:  -608.275414

Fermi level: -5.92992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96809    0.13206
  0   310     -5.95810    0.12666
  0   311     -5.95688    0.12600
  0   312     -5.92550    0.10866

  1   309     -6.14082    0.39635
  1   310     -6.10902    0.38092
  1   311     -6.03501    0.32931
  1   312     -6.03405    0.32849



Forces in eV/Ang:
  0 O     0.00000   -0.00265    0.09790
  1 Re   -0.00000    0.14171   -2.96736
  2 Re    0.00000   -0.02450    1.95616
  3 O     3.37861    0.00223   -0.49335
  4 O    -3.37861    0.00223   -0.49335
  5 O     0.00000   -0.13406    3.48088
  6 O    -0.00000    0.10641   -3.01849
  7 Re    0.00000   -0.03860   -0.24885
  8 Re   -0.00000    0.31328   -0.98510
  9 O     3.42281   -0.06271   -0.15383
 10 O    -3.42281   -0.06271   -0.15383
 11 O    -0.00000    0.20369    2.71518
 12 O    -0.00000    0.05771    0.09575
 13 Re    0.00000   -0.06406    0.04469
 14 Re    0.00000   -0.01619    0.00281
 15 O     0.01514   -0.00047    0.00635
 16 O    -0.01514   -0.00047    0.00635
 17 O     0.00000   -0.31801    0.27556
 18 O     0.00000    0.00414    0.00213
 19 Re    0.00000   -0.04224    0.14398
 20 Re   -0.00000    0.44597   -0.57502
 21 O     0.02403    0.25713    0.21734
 22 O    -0.02403    0.25713    0.21734
 23 O    -0.00000    0.07388   -0.30132
 24 O    -0.00000    0.01869    0.12927
 25 Re    0.00000   -0.01715   -3.01246
 26 Re    0.00000   -0.00416    2.05753
 27 O     3.38509   -0.04438   -0.45339
 28 O    -3.38509   -0.04438   -0.45339
 29 O    -0.00000    0.08179    3.48495
 30 O     0.00000   -0.02660   -3.05656
 31 Re    0.00000   -0.05465   -0.22476
 32 Re    0.00000   -0.22021   -1.05872
 33 O     3.58359   -0.04449   -0.26209
 34 O    -3.58359   -0.04449   -0.26209
 35 O     0.00000   -0.04998    2.89441
 36 O     0.00000   -0.05566   -0.00100
 37 Re   -0.00000    0.16410    0.02400
 38 Re    0.00000   -0.03007    0.07885
 39 O    -0.03603   -0.02154   -0.03091
 40 O     0.03603   -0.02154   -0.03091
 41 O     0.00000   -0.12635    0.38463
 42 O     0.00000   -0.04847   -0.08048
 43 Re    0.00000   -0.20212    0.19651
 44 Re    0.00000   -0.74158   -0.98870
 45 O     0.30878   -0.45764   -0.32120
 46 O    -0.30878   -0.45764   -0.32120
 47 O    -0.00000    0.02041   -0.05587
 48 O     0.00000   -0.01962    0.15674
 49 Re    0.00000   -0.09031   -2.96250
 50 Re   -0.00000    0.02859    1.95136
 51 O     3.38053    0.04239   -0.45410
 52 O    -3.38053    0.04239   -0.45410
 53 O     0.00000   -0.01640    3.48776
 54 O     0.00000   -0.08190   -3.01011
 55 Re   -0.00000    0.07661   -0.18012
 56 Re   -0.00000    0.00557   -0.43790
 57 O     3.43551    0.09131   -0.14615
 58 O    -3.43551    0.09131   -0.14615
 59 O     0.00000   -0.10338    2.62581
 60 O     0.00000   -0.09316   -0.03649
 61 Re   -0.00000    0.08079    0.15494
 62 Re    0.00000    0.01167   -0.00063
 63 O    -0.01977    0.01664   -0.03308
 64 O     0.01977    0.01664   -0.03308
 65 O    -0.00000    0.15441   -0.02265
 66 O     0.00000   -0.02163   -0.01509
 67 Re   -0.00000    0.17018    0.26343
 68 Re    0.00000   -0.07365    0.46960
 69 O     0.00455    0.05379    0.11029
 70 O    -0.00455    0.05379    0.11029
 71 O     0.00000   -0.05605   -0.20785
 72 N    -0.00000    1.17196    0.14602
 73 N     0.00000   -0.02141   -0.52610
 74 O     0.00000   -0.06639   -0.47641
 75 O     0.00000   -0.19645    1.07357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.232983   24.513593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079844   25.121488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938230   26.347135    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.619411   24.700288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:22  -4.95   +inf  -608.290280    2      1      
iter:   2  18:39:35  -3.34  -2.89  -609.318460    3      1      
iter:   3  18:41:48  -3.61  -2.03  -608.275344    3      1      
iter:   4  18:44:01  -4.41  -3.77  -608.275163    2      1      
iter:   5  18:46:14  -4.84  -4.12  -608.274918    2      1      
iter:   6  18:48:27  -5.24  -4.32  -608.274898    2      1      
iter:   7  18:50:41  -5.55  -4.69  -608.274851    2      1      
iter:   8  18:52:55  -5.87  -4.72  -608.274848    2      1      
iter:   9  18:55:08  -6.34  -4.79  -608.275002    2      1      
iter:  10  18:57:22  -6.47  -4.32  -608.274876    2      1      
iter:  11  18:59:34  -6.71  -5.00  -608.274855    2      1      
iter:  12  19:02:05  -6.96  -4.86  -608.274877    2      1      
iter:  13  19:04:18  -7.15  -5.08  -608.274866    2      1      
iter:  14  19:06:32  -7.38  -5.20  -608.274865    2      1      
iter:  15  19:08:44  -7.69  -5.21  -608.274873    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732213, -34.497121, -0.820379) |e|*Ang

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

Kinetic:       +566.905429
Potential:     -654.472314
External:        +0.000000
XC:            -546.982403
Entropy (-ST):   -1.701571
Local:          +27.125201
--------------------------
Free energy:   -609.125658
Extrapolated:  -608.274873

Fermi level: -5.93024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96844    0.13208
  0   310     -5.95840    0.12665
  0   311     -5.95724    0.12602
  0   312     -5.92578    0.10863

  1   309     -6.14115    0.39635
  1   310     -6.10935    0.38092
  1   311     -6.03529    0.32928
  1   312     -6.03437    0.32849



Forces in eV/Ang:
  0 O     0.00000   -0.00265    0.09793
  1 Re   -0.00000    0.14170   -2.96709
  2 Re    0.00000   -0.02450    1.95650
  3 O     3.37851    0.00224   -0.49313
  4 O    -3.37851    0.00224   -0.49313
  5 O     0.00000   -0.13407    3.48068
  6 O    -0.00000    0.10643   -3.01897
  7 Re    0.00000   -0.03859   -0.24891
  8 Re   -0.00000    0.31333   -0.98509
  9 O     3.42274   -0.06271   -0.15400
 10 O    -3.42274   -0.06271   -0.15400
 11 O    -0.00000    0.20365    2.71571
 12 O    -0.00000    0.05771    0.09651
 13 Re    0.00000   -0.06413    0.04494
 14 Re    0.00000   -0.01622    0.00327
 15 O     0.01508   -0.00046    0.00651
 16 O    -0.01508   -0.00046    0.00651
 17 O     0.00000   -0.31815    0.27647
 18 O     0.00000    0.00400    0.00255
 19 Re    0.00000   -0.04220    0.14413
 20 Re   -0.00000    0.44282   -0.58053
 21 O     0.02413    0.25698    0.21761
 22 O    -0.02413    0.25698    0.21761
 23 O    -0.00000    0.07399   -0.30177
 24 O    -0.00000    0.01870    0.12929
 25 Re    0.00000   -0.01716   -3.01222
 26 Re    0.00000   -0.00415    2.05789
 27 O     3.38499   -0.04438   -0.45316
 28 O    -3.38499   -0.04438   -0.45316
 29 O    -0.00000    0.08179    3.48480
 30 O     0.00000   -0.02664   -3.05711
 31 Re    0.00000   -0.05466   -0.22474
 32 Re    0.00000   -0.22024   -1.05872
 33 O     3.58351   -0.04448   -0.26224
 34 O    -3.58351   -0.04448   -0.26224
 35 O     0.00000   -0.04996    2.89488
 36 O     0.00000   -0.05566   -0.00019
 37 Re   -0.00000    0.16419    0.02431
 38 Re    0.00000   -0.03001    0.07969
 39 O    -0.03596   -0.02152   -0.03084
 40 O     0.03596   -0.02152   -0.03084
 41 O     0.00000   -0.12591    0.38433
 42 O     0.00000   -0.04828   -0.08009
 43 Re    0.00000   -0.20197    0.19671
 44 Re    0.00000   -0.73882   -0.98068
 45 O     0.30839   -0.45744   -0.31957
 46 O    -0.30839   -0.45744   -0.31957
 47 O    -0.00000    0.02017   -0.05607
 48 O     0.00000   -0.01964    0.15674
 49 Re    0.00000   -0.09028   -2.96224
 50 Re   -0.00000    0.02857    1.95173
 51 O     3.38043    0.04239   -0.45388
 52 O    -3.38043    0.04239   -0.45388
 53 O     0.00000   -0.01640    3.48759
 54 O     0.00000   -0.08188   -3.01055
 55 Re   -0.00000    0.07662   -0.18018
 56 Re   -0.00000    0.00556   -0.43784
 57 O     3.43544    0.09131   -0.14635
 58 O    -3.43544    0.09131   -0.14635
 59 O     0.00000   -0.10337    2.62633
 60 O     0.00000   -0.09308   -0.03577
 61 Re   -0.00000    0.08061    0.15521
 62 Re    0.00000    0.01166    0.00008
 63 O    -0.01980    0.01660   -0.03295
 64 O     0.01980    0.01660   -0.03295
 65 O    -0.00000    0.15459   -0.02236
 66 O     0.00000   -0.02156   -0.01481
 67 Re   -0.00000    0.17006    0.26389
 68 Re    0.00000   -0.07464    0.47229
 69 O     0.00442    0.05364    0.11142
 70 O    -0.00442    0.05364    0.11142
 71 O     0.00000   -0.05607   -0.20817
 72 N    -0.00000    1.17170    0.12964
 73 N     0.00000   -0.01833   -0.49009
 74 O     0.00000   -0.06240   -0.50504
 75 O     0.00000   -0.18532    1.06375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.233231   24.515412    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079948   25.123530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.935827   26.349345    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.621087   24.700753    ( 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  19:25:08  -4.16   +inf  -608.278494    3      1      
iter:   2  19:27:20  -4.03  -3.14  -608.364616    3      1      
iter:   3  19:29:34  -4.21  -2.55  -608.291333    2      1      
iter:   4  19:31:47  -4.74  -2.88  -608.274127    3      1      
iter:   5  19:34:00  -5.26  -3.94  -608.273475    2      1      
iter:   6  19:36:14  -5.37  -3.96  -608.273391    2      1      
iter:   7  19:38:27  -5.74  -4.30  -608.273400    2      1      
iter:   8  19:40:40  -6.08  -4.34  -608.273439    2      1      
iter:   9  19:42:53  -6.30  -4.55  -608.273490    2      1      
iter:  10  19:45:07  -6.72  -4.81  -608.273400    2      1      
iter:  11  19:47:20  -6.91  -4.38  -608.273489    2      1      
iter:  12  19:49:32  -6.92  -4.72  -608.273481    2      1      
iter:  13  19:51:45  -7.16  -4.75  -608.273457    2      1      
iter:  14  19:53:58  -7.33  -4.82  -608.273459    2      1      
iter:  15  19:56:12  -7.49  -5.19  -608.273471    2      1      

Converged after 15 iterations.

Dipole moment: (-55.732198, -34.497215, -0.821352) |e|*Ang

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

Kinetic:       +566.634962
Potential:     -654.258402
External:        +0.000000
XC:            -546.924230
Entropy (-ST):   -1.701653
Local:          +27.125025
--------------------------
Free energy:   -609.124298
Extrapolated:  -608.273471

Fermi level: -5.93097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96919    0.13209
  0   310     -5.95906    0.12662
  0   311     -5.95797    0.12602
  0   312     -5.92643    0.10859

  1   309     -6.14197    0.39639
  1   310     -6.11007    0.38091
  1   311     -6.03598    0.32924
  1   312     -6.03508    0.32847



Forces in eV/Ang:
  0 O     0.00000   -0.00265    0.09822
  1 Re   -0.00000    0.14167   -2.96723
  2 Re    0.00000   -0.02450    1.95705
  3 O     3.37892    0.00223   -0.49317
  4 O    -3.37892    0.00223   -0.49317
  5 O     0.00000   -0.13407    3.48076
  6 O    -0.00000    0.10640   -3.01776
  7 Re    0.00000   -0.03861   -0.24855
  8 Re   -0.00000    0.31330   -0.98506
  9 O     3.42270   -0.06271   -0.15378
 10 O    -3.42270   -0.06271   -0.15378
 11 O    -0.00000    0.20369    2.71554
 12 O    -0.00000    0.05796    0.09625
 13 Re    0.00000   -0.06466    0.04512
 14 Re    0.00000   -0.01611    0.00308
 15 O     0.01509   -0.00050    0.00655
 16 O    -0.01509   -0.00050    0.00655
 17 O     0.00000   -0.31799    0.27772
 18 O     0.00000    0.00427    0.00240
 19 Re    0.00000   -0.04256    0.14410
 20 Re   -0.00000    0.44567   -0.58118
 21 O     0.02401    0.25717    0.21730
 22 O    -0.02401    0.25717    0.21730
 23 O    -0.00000    0.07359   -0.30228
 24 O    -0.00000    0.01869    0.12959
 25 Re    0.00000   -0.01718   -3.01236
 26 Re    0.00000   -0.00416    2.05839
 27 O     3.38540   -0.04438   -0.45321
 28 O    -3.38540   -0.04438   -0.45321
 29 O    -0.00000    0.08183    3.48485
 30 O     0.00000   -0.02660   -3.05585
 31 Re    0.00000   -0.05462   -0.22444
 32 Re    0.00000   -0.22028   -1.05869
 33 O     3.58346   -0.04447   -0.26203
 34 O    -3.58346   -0.04447   -0.26203
 35 O     0.00000   -0.05000    2.89477
 36 O     0.00000   -0.05590   -0.00047
 37 Re   -0.00000    0.16420    0.02345
 38 Re    0.00000   -0.03004    0.07924
 39 O    -0.03606   -0.02152   -0.03075
 40 O     0.03606   -0.02152   -0.03075
 41 O     0.00000   -0.12533    0.38629
 42 O     0.00000   -0.04851   -0.08044
 43 Re    0.00000   -0.20185    0.19730
 44 Re    0.00000   -0.74601   -0.94015
 45 O     0.30490   -0.45634   -0.31742
 46 O    -0.30490   -0.45634   -0.31742
 47 O    -0.00000    0.02019   -0.05690
 48 O     0.00000   -0.01963    0.15702
 49 Re    0.00000   -0.09025   -2.96237
 50 Re   -0.00000    0.02858    1.95226
 51 O     3.38084    0.04239   -0.45393
 52 O    -3.38084    0.04239   -0.45393
 53 O     0.00000   -0.01640    3.48758
 54 O     0.00000   -0.08189   -3.00940
 55 Re   -0.00000    0.07660   -0.17983
 56 Re   -0.00000    0.00560   -0.43780
 57 O     3.43539    0.09130   -0.14611
 58 O    -3.43539    0.09130   -0.14611
 59 O     0.00000   -0.10338    2.62612
 60 O     0.00000   -0.09298   -0.03627
 61 Re   -0.00000    0.08095    0.15509
 62 Re    0.00000    0.01154   -0.00019
 63 O    -0.01976    0.01666   -0.03289
 64 O     0.01976    0.01666   -0.03289
 65 O    -0.00000    0.15484   -0.02205
 66 O     0.00000   -0.02159   -0.01491
 67 Re   -0.00000    0.17006    0.26397
 68 Re    0.00000   -0.07717    0.47168
 69 O     0.00400    0.05353    0.11045
 70 O    -0.00400    0.05353    0.11045
 71 O     0.00000   -0.05585   -0.20882
 72 N    -0.00000    1.17645    0.09949
 73 N     0.00000   -0.03220   -0.45334
 74 O     0.00000   -0.03502   -0.54276
 75 O     0.00000   -0.21899    1.04299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.232951   24.515046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079692   25.124216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.934336   26.349393    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.621210   24.700112    ( 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  20:22:07  -4.86   +inf  -608.277501    2      1      
iter:   2  20:24:19  -3.72  -3.09  -608.701698    3      1      
iter:   3  20:26:33  -3.98  -2.22  -608.272326    3      1      
iter:   4  20:28:47  -4.75  -4.08  -608.272129    2      1      
iter:   5  20:31:02  -5.20  -4.31  -608.272104    2      1      
iter:   6  20:33:14  -5.53  -4.44  -608.272053    2      1      
iter:   7  20:35:28  -5.84  -4.79  -608.272067    2      1      
iter:   8  20:37:41  -6.13  -4.90  -608.272062    2      1      
iter:   9  20:39:56  -6.68  -4.76  -608.272296    2      1      
iter:  10  20:42:09  -6.67  -4.16  -608.272074    2      1      
iter:  11  20:44:23  -6.91  -4.87  -608.272093    2      1      
iter:  12  20:46:37  -7.07  -4.75  -608.272089    2      1      
iter:  13  20:48:51  -7.31  -5.19  -608.272086    2      1      
iter:  14  20:51:02  -7.62  -5.22  -608.272083    2      1      

Converged after 14 iterations.

Dipole moment: (-55.732208, -34.497878, -0.819943) |e|*Ang

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

Kinetic:       +566.651922
Potential:     -654.273146
External:        +0.000000
XC:            -546.926173
Entropy (-ST):   -1.701692
Local:          +27.126160
--------------------------
Free energy:   -609.122929
Extrapolated:  -608.272083

Fermi level: -5.92960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96784    0.13210
  0   310     -5.95764    0.12659
  0   311     -5.95661    0.12603
  0   312     -5.92501    0.10856

  1   309     -6.14064    0.39641
  1   310     -6.10871    0.38092
  1   311     -6.03459    0.32922
  1   312     -6.03368    0.32845



Forces in eV/Ang:
  0 O     0.00000   -0.00264    0.09772
  1 Re   -0.00000    0.14164   -2.96642
  2 Re    0.00000   -0.02449    1.95768
  3 O     3.37888    0.00223   -0.49286
  4 O    -3.37888    0.00223   -0.49286
  5 O     0.00000   -0.13405    3.48126
  6 O    -0.00000    0.10648   -3.01766
  7 Re    0.00000   -0.03862   -0.24870
  8 Re   -0.00000    0.31331   -0.98480
  9 O     3.42266   -0.06274   -0.15385
 10 O    -3.42266   -0.06274   -0.15385
 11 O    -0.00000    0.20363    2.71590
 12 O    -0.00000    0.05799    0.09718
 13 Re    0.00000   -0.06442    0.04531
 14 Re    0.00000   -0.01610    0.00353
 15 O     0.01506   -0.00049    0.00655
 16 O    -0.01506   -0.00049    0.00655
 17 O     0.00000   -0.31781    0.27727
 18 O     0.00000    0.00401    0.00246
 19 Re    0.00000   -0.04246    0.14410
 20 Re   -0.00000    0.44299   -0.58232
 21 O     0.02373    0.25722    0.21811
 22 O    -0.02373    0.25722    0.21811
 23 O    -0.00000    0.07397   -0.30201
 24 O    -0.00000    0.01869    0.12910
 25 Re    0.00000   -0.01721   -3.01156
 26 Re    0.00000   -0.00416    2.05905
 27 O     3.38536   -0.04438   -0.45290
 28 O    -3.38536   -0.04438   -0.45290
 29 O    -0.00000    0.08183    3.48533
 30 O     0.00000   -0.02663   -3.05580
 31 Re    0.00000   -0.05462   -0.22450
 32 Re    0.00000   -0.22032   -1.05838
 33 O     3.58341   -0.04445   -0.26211
 34 O    -3.58341   -0.04445   -0.26211
 35 O     0.00000   -0.04997    2.89501
 36 O     0.00000   -0.05591    0.00040
 37 Re   -0.00000    0.16422    0.02289
 38 Re    0.00000   -0.02998    0.07996
 39 O    -0.03600   -0.02150   -0.03087
 40 O     0.03600   -0.02150   -0.03087
 41 O     0.00000   -0.12464    0.38652
 42 O     0.00000   -0.04836   -0.08008
 43 Re    0.00000   -0.20124    0.19750
 44 Re    0.00000   -0.74649   -0.95195
 45 O     0.30598   -0.45644   -0.31853
 46 O    -0.30598   -0.45644   -0.31853
 47 O    -0.00000    0.01995   -0.05635
 48 O     0.00000   -0.01965    0.15650
 49 Re    0.00000   -0.09020   -2.96157
 50 Re   -0.00000    0.02858    1.95292
 51 O     3.38079    0.04239   -0.45361
 52 O    -3.38079    0.04239   -0.45361
 53 O     0.00000   -0.01642    3.48819
 54 O     0.00000   -0.08192   -3.00927
 55 Re   -0.00000    0.07662   -0.17995
 56 Re   -0.00000    0.00567   -0.43750
 57 O     3.43535    0.09132   -0.14622
 58 O    -3.43535    0.09132   -0.14622
 59 O     0.00000   -0.10336    2.62649
 60 O     0.00000   -0.09289   -0.03565
 61 Re   -0.00000    0.08045    0.15517
 62 Re    0.00000    0.01151    0.00040
 63 O    -0.01977    0.01663   -0.03298
 64 O     0.01977    0.01663   -0.03298
 65 O    -0.00000    0.15492   -0.02210
 66 O     0.00000   -0.02145   -0.01489
 67 Re   -0.00000    0.16945    0.26413
 68 Re    0.00000   -0.07591    0.47215
 69 O     0.00431    0.05371    0.11027
 70 O    -0.00431    0.05371    0.11027
 71 O     0.00000   -0.05599   -0.20841
 72 N    -0.00000    1.16099    0.14222
 73 N     0.00000   -0.02942   -0.49444
 74 O     0.00000   -0.02051   -0.52143
 75 O     0.00000   -0.21058    1.05177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.232434   24.515364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079342   25.130198    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.929085   26.352885    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.622767   24.697912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:32  -3.61   +inf  -608.270116    3      1      
iter:   2  21:24:45  -3.86  -3.21  -608.437832    3      1      
iter:   3  21:26:58  -4.16  -2.39  -608.267927    3      1      
iter:   4  21:29:12  -4.59  -3.22  -608.264143    2      1      
iter:   5  21:31:27  -5.04  -3.95  -608.263678    2      1      
iter:   6  21:33:40  -4.99  -3.82  -608.263453    2      1      
iter:   7  21:35:54  -5.24  -4.05  -608.263506    2      1      
iter:   8  21:38:07  -5.44  -4.11  -608.263508    2      1      
iter:   9  21:40:20  -5.61  -4.06  -608.263998    2      1      
iter:  10  21:42:34  -5.84  -3.91  -608.263717    2      1      
iter:  11  21:44:48  -6.26  -4.23  -608.263557    2      1      
iter:  12  21:47:00  -6.48  -4.28  -608.263636    2      1      
iter:  13  21:49:14  -6.45  -4.51  -608.263644    2      1      
iter:  14  21:51:28  -6.50  -4.58  -608.263590    2      1      
iter:  15  21:53:42  -6.92  -4.95  -608.263639    2      1      
iter:  16  21:55:55  -7.30  -4.66  -608.263597    2      1      
iter:  17  21:58:08  -7.44  -4.86  -608.263541    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732155, -34.501293, -0.814646) |e|*Ang

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

Kinetic:       +566.580354
Potential:     -654.225724
External:        +0.000000
XC:            -546.893599
Entropy (-ST):   -1.701999
Local:          +27.126426
--------------------------
Free energy:   -609.114540
Extrapolated:  -608.263541

Fermi level: -5.92416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96273    0.13228
  0   310     -5.95176    0.12635
  0   311     -5.95149    0.12620
  0   312     -5.91889    0.10819

  1   309     -6.13568    0.39661
  1   310     -6.10341    0.38099
  1   311     -6.02888    0.32899
  1   312     -6.02811    0.32833



Forces in eV/Ang:
  0 O     0.00000   -0.00257    0.09691
  1 Re   -0.00000    0.14160   -2.96570
  2 Re    0.00000   -0.02454    1.95877
  3 O     3.37985    0.00222   -0.49260
  4 O    -3.37985    0.00222   -0.49260
  5 O     0.00000   -0.13395    3.48180
  6 O    -0.00000    0.10662   -3.01425
  7 Re    0.00000   -0.03866   -0.24660
  8 Re   -0.00000    0.31332   -0.98441
  9 O     3.42290   -0.06274   -0.15310
 10 O    -3.42290   -0.06274   -0.15310
 11 O    -0.00000    0.20365    2.71648
 12 O    -0.00000    0.05809    0.09893
 13 Re    0.00000   -0.06460    0.04748
 14 Re    0.00000   -0.01549    0.00468
 15 O     0.01490   -0.00059    0.00752
 16 O    -0.01490   -0.00059    0.00752
 17 O     0.00000   -0.31631    0.28114
 18 O     0.00000    0.00355    0.00353
 19 Re    0.00000   -0.04265    0.14204
 20 Re   -0.00000    0.43649   -0.58389
 21 O     0.02230    0.25811    0.21890
 22 O    -0.02230    0.25811    0.21890
 23 O    -0.00000    0.07423   -0.30129
 24 O    -0.00000    0.01865    0.12833
 25 Re    0.00000   -0.01741   -3.01080
 26 Re    0.00000   -0.00418    2.06015
 27 O     3.38634   -0.04438   -0.45262
 28 O    -3.38634   -0.04438   -0.45262
 29 O    -0.00000    0.08190    3.48567
 30 O     0.00000   -0.02658   -3.05238
 31 Re    0.00000   -0.05449   -0.22245
 32 Re    0.00000   -0.22066   -1.05785
 33 O     3.58339   -0.04440   -0.26134
 34 O    -3.58339   -0.04440   -0.26134
 35 O     0.00000   -0.05007    2.89580
 36 O     0.00000   -0.05599    0.00198
 37 Re   -0.00000    0.16420    0.01971
 38 Re    0.00000   -0.03008    0.08064
 39 O    -0.03602   -0.02154   -0.02986
 40 O     0.03602   -0.02154   -0.02986
 41 O     0.00000   -0.12141    0.39020
 42 O     0.00000   -0.04893   -0.07975
 43 Re    0.00000   -0.20124    0.19942
 44 Re    0.00000   -0.75844   -0.95129
 45 O     0.30528   -0.45642   -0.32145
 46 O    -0.30528   -0.45642   -0.32145
 47 O    -0.00000    0.01962   -0.05641
 48 O     0.00000   -0.01967    0.15559
 49 Re    0.00000   -0.09005   -2.96085
 50 Re   -0.00000    0.02863    1.95406
 51 O     3.38176    0.04239   -0.45335
 52 O    -3.38176    0.04239   -0.45335
 53 O     0.00000   -0.01646    3.48863
 54 O     0.00000   -0.08208   -3.00601
 55 Re   -0.00000    0.07652   -0.17789
 56 Re   -0.00000    0.00594   -0.43712
 57 O     3.43547    0.09129   -0.14545
 58 O    -3.43547    0.09129   -0.14545
 59 O     0.00000   -0.10333    2.62703
 60 O     0.00000   -0.09210   -0.03559
 61 Re   -0.00000    0.07990    0.15632
 62 Re    0.00000    0.01094    0.00141
 63 O    -0.01962    0.01673   -0.03218
 64 O     0.01962    0.01673   -0.03218
 65 O    -0.00000    0.15597   -0.01991
 66 O     0.00000   -0.02030   -0.01407
 67 Re   -0.00000    0.16862    0.26483
 68 Re    0.00000   -0.07711    0.46986
 69 O     0.00311    0.05442    0.10748
 70 O    -0.00311    0.05442    0.10748
 71 O     0.00000   -0.05600   -0.20843
 72 N    -0.00000    1.10357    0.28857
 73 N     0.00000   -0.02513   -0.69502
 74 O    -0.00000    0.04559   -0.44617
 75 O     0.00000   -0.21381    1.05923

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.231088   24.515707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.078060   25.127924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.930840   26.352111    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.620438   24.699189    ( 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  22:41:52  -3.85   +inf  -608.488058    3      1      
iter:   2  22:43:41  -2.26  -2.36  -618.617182    3      1      
iter:   3  22:45:29  -2.69  -1.54  -608.300004    3      1      
iter:   4  22:47:17  -3.26  -2.75  -608.266739    3      1      
iter:   5  22:49:05  -3.77  -3.51  -608.266770    2      1      
iter:   6  22:50:53  -4.13  -3.62  -608.266235    2      1      
iter:   7  22:52:41  -4.45  -3.91  -608.266078    2      1      
iter:   8  22:54:29  -4.73  -4.14  -608.265940    2      1      
iter:   9  22:56:17  -5.01  -4.29  -608.266172    2      1      
iter:  10  22:58:05  -5.47  -4.05  -608.265838    2      1      
iter:  11  22:59:55  -5.73  -4.14  -608.265840    2      1      
iter:  12  23:01:43  -5.92  -4.11  -608.265824    2      1      
iter:  13  23:03:31  -6.09  -4.36  -608.265809    2      1      
iter:  14  23:05:19  -6.33  -4.58  -608.265784    2      1      
iter:  15  23:07:07  -6.37  -4.62  -608.265938    2      1      
iter:  16  23:08:55  -6.80  -4.31  -608.265794    2      1      
iter:  17  23:10:45  -6.90  -4.76  -608.265807    2      1      
iter:  18  23:12:39  -7.02  -4.73  -608.265835    2      1      
iter:  19  23:14:34  -7.24  -4.82  -608.265835    2      1      
iter:  20  23:16:27  -7.39  -5.06  -608.265835    2      1      
iter:  21  23:18:18  -7.60  -5.14  -608.265850    2      1      

Converged after 21 iterations.

Dipole moment: (-55.732148, -34.499179, -0.817285) |e|*Ang

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

Kinetic:       +566.525879
Potential:     -654.168095
External:        +0.000000
XC:            -546.897162
Entropy (-ST):   -1.701848
Local:          +27.124452
--------------------------
Free energy:   -609.116774
Extrapolated:  -608.265850

Fermi level: -5.92721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96541    0.13208
  0   310     -5.95533    0.12663
  0   311     -5.95422    0.12602
  0   312     -5.92266    0.10858

  1   309     -6.13813    0.39635
  1   310     -6.10629    0.38090
  1   311     -6.03207    0.32911
  1   312     -6.03134    0.32849



Forces in eV/Ang:
  0 O     0.00000   -0.00258    0.09807
  1 Re   -0.00000    0.14142   -2.96704
  2 Re    0.00000   -0.02446    1.95614
  3 O     3.37871    0.00221   -0.49363
  4 O    -3.37871    0.00221   -0.49363
  5 O     0.00000   -0.13397    3.48056
  6 O    -0.00000    0.10640   -3.01795
  7 Re    0.00000   -0.03866   -0.24879
  8 Re   -0.00000    0.31296   -0.98564
  9 O     3.42276   -0.06276   -0.15337
 10 O    -3.42276   -0.06276   -0.15337
 11 O    -0.00000    0.20377    2.71547
 12 O    -0.00000    0.05839    0.09804
 13 Re    0.00000   -0.06473    0.04620
 14 Re    0.00000   -0.01616    0.00346
 15 O     0.01504   -0.00055    0.00695
 16 O    -0.01504   -0.00055    0.00695
 17 O     0.00000   -0.31712    0.27967
 18 O     0.00000    0.00410    0.00228
 19 Re    0.00000   -0.04282    0.14370
 20 Re   -0.00000    0.43584   -0.59059
 21 O     0.02283    0.25723    0.21863
 22 O    -0.02283    0.25723    0.21863
 23 O    -0.00000    0.07380   -0.30131
 24 O    -0.00000    0.01865    0.12948
 25 Re    0.00000   -0.01736   -3.01223
 26 Re    0.00000   -0.00421    2.05759
 27 O     3.38519   -0.04438   -0.45364
 28 O    -3.38519   -0.04438   -0.45364
 29 O    -0.00000    0.08182    3.48452
 30 O     0.00000   -0.02653   -3.05588
 31 Re    0.00000   -0.05453   -0.22479
 32 Re    0.00000   -0.22021   -1.05915
 33 O     3.58328   -0.04440   -0.26164
 34 O    -3.58328   -0.04440   -0.26164
 35 O     0.00000   -0.05011    2.89463
 36 O     0.00000   -0.05644    0.00083
 37 Re   -0.00000    0.16389    0.01896
 38 Re    0.00000   -0.02990    0.07941
 39 O    -0.03599   -0.02132   -0.03018
 40 O     0.03599   -0.02132   -0.03018
 41 O     0.00000   -0.12167    0.38894
 42 O     0.00000   -0.04883   -0.08022
 43 Re    0.00000   -0.20082    0.19678
 44 Re    0.00000   -0.76325   -0.93653
 45 O     0.30599   -0.45560   -0.31916
 46 O    -0.30599   -0.45560   -0.31916
 47 O    -0.00000    0.01986   -0.05711
 48 O     0.00000   -0.01965    0.15671
 49 Re    0.00000   -0.08991   -2.96219
 50 Re   -0.00000    0.02860    1.95141
 51 O     3.38063    0.04241   -0.45436
 52 O    -3.38063    0.04241   -0.45436
 53 O     0.00000   -0.01640    3.48747
 54 O     0.00000   -0.08197   -3.00973
 55 Re   -0.00000    0.07660   -0.18009
 56 Re   -0.00000    0.00583   -0.43833
 57 O     3.43537    0.09130   -0.14572
 58 O    -3.43537    0.09130   -0.14572
 59 O     0.00000   -0.10345    2.62601
 60 O     0.00000   -0.09256   -0.03587
 61 Re   -0.00000    0.08005    0.15530
 62 Re    0.00000    0.01149    0.00027
 63 O    -0.01974    0.01659   -0.03239
 64 O     0.01974    0.01659   -0.03239
 65 O    -0.00000    0.15423   -0.02281
 66 O     0.00000   -0.02152   -0.01518
 67 Re   -0.00000    0.16903    0.26396
 68 Re    0.00000   -0.07507    0.47236
 69 O     0.00345    0.05375    0.11030
 70 O    -0.00345    0.05375    0.11030
 71 O     0.00000   -0.05564   -0.20798
 72 N    -0.00000    1.14397    0.17872
 73 N     0.00000   -0.02041   -0.56238
 74 O    -0.00000    0.01066   -0.51361
 75 O     0.00000   -0.19682    1.05149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.227881   24.516968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.074307   25.126440    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.930382   26.351817    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.616896   24.700931    ( 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  23:39:45  -3.96   +inf  -608.277228    2      1      
iter:   2  23:41:39  -3.41  -2.94  -609.069686    3      1      
iter:   3  23:43:35  -3.66  -2.09  -608.266081    3      1      
iter:   4  23:45:29  -4.42  -3.73  -608.265885    2      1      
iter:   5  23:47:24  -4.82  -3.99  -608.265640    2      1      
iter:   6  23:49:19  -5.20  -3.95  -608.265622    2      1      
iter:   7  23:51:14  -5.51  -4.34  -608.265657    2      1      
iter:   8  23:53:09  -5.81  -4.53  -608.265611    2      1      
iter:   9  23:55:04  -6.23  -4.25  -608.265899    2      1      
iter:  10  23:56:59  -6.39  -4.11  -608.265744    2      1      
iter:  11  23:58:54  -6.46  -4.36  -608.265625    2      1      
iter:  12  00:00:49  -6.57  -4.25  -608.265708    2      1      
iter:  13  00:02:44  -6.95  -4.62  -608.265687    2      1      
iter:  14  00:04:39  -7.05  -4.74  -608.265654    2      1      
iter:  15  00:06:34  -7.36  -4.93  -608.265708    2      1      
iter:  16  00:08:29  -7.39  -4.66  -608.265665    2      1      
iter:  17  00:10:24  -7.42  -5.09  -608.265627    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732207, -34.497447, -0.820627) |e|*Ang

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

Kinetic:       +566.454153
Potential:     -654.109417
External:        +0.000000
XC:            -546.883090
Entropy (-ST):   -1.702037
Local:          +27.123745
--------------------------
Free energy:   -609.116646
Extrapolated:  -608.265627

Fermi level: -5.93006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96849    0.13220
  0   310     -5.95782    0.12644
  0   311     -5.95733    0.12617
  0   312     -5.92496    0.10828

  1   309     -6.14136    0.39651
  1   310     -6.10932    0.38100
  1   311     -6.03476    0.32898
  1   312     -6.03409    0.32840



Forces in eV/Ang:
  0 O     0.00000   -0.00261    0.09749
  1 Re   -0.00000    0.14151   -2.96639
  2 Re    0.00000   -0.02451    1.95818
  3 O     3.37918    0.00223   -0.49299
  4 O    -3.37918    0.00223   -0.49299
  5 O     0.00000   -0.13387    3.48119
  6 O    -0.00000    0.10657   -3.01593
  7 Re    0.00000   -0.03858   -0.24750
  8 Re   -0.00000    0.31320   -0.98481
  9 O     3.42288   -0.06274   -0.15363
 10 O    -3.42288   -0.06274   -0.15363
 11 O    -0.00000    0.20354    2.71637
 12 O    -0.00000    0.05820    0.09922
 13 Re    0.00000   -0.06382    0.04709
 14 Re    0.00000   -0.01565    0.00425
 15 O     0.01492   -0.00057    0.00688
 16 O    -0.01492   -0.00057    0.00688
 17 O     0.00000   -0.31658    0.28216
 18 O     0.00000    0.00341    0.00338
 19 Re    0.00000   -0.04287    0.14297
 20 Re   -0.00000    0.42910   -0.59385
 21 O     0.02271    0.25749    0.21802
 22 O    -0.02271    0.25749    0.21802
 23 O    -0.00000    0.07442   -0.30269
 24 O    -0.00000    0.01868    0.12889
 25 Re    0.00000   -0.01732   -3.01151
 26 Re    0.00000   -0.00418    2.05962
 27 O     3.38568   -0.04438   -0.45299
 28 O    -3.38568   -0.04438   -0.45299
 29 O    -0.00000    0.08181    3.48537
 30 O     0.00000   -0.02664   -3.05404
 31 Re    0.00000   -0.05455   -0.22336
 32 Re    0.00000   -0.22043   -1.05834
 33 O     3.58330   -0.04436   -0.26188
 34 O    -3.58330   -0.04436   -0.26188
 35 O     0.00000   -0.05007    2.89565
 36 O     0.00000   -0.05592    0.00207
 37 Re   -0.00000    0.16288    0.02029
 38 Re    0.00000   -0.02991    0.08065
 39 O    -0.03599   -0.02141   -0.03065
 40 O     0.03599   -0.02141   -0.03065
 41 O     0.00000   -0.12036    0.39141
 42 O     0.00000   -0.04899   -0.08036
 43 Re    0.00000   -0.20077    0.19927
 44 Re    0.00000   -0.78225   -0.89370
 45 O     0.30794   -0.45401   -0.31877
 46 O    -0.30794   -0.45401   -0.31877
 47 O    -0.00000    0.01967   -0.05725
 48 O     0.00000   -0.01965    0.15617
 49 Re    0.00000   -0.09005   -2.96154
 50 Re   -0.00000    0.02862    1.95350
 51 O     3.38111    0.04240   -0.45373
 52 O    -3.38111    0.04240   -0.45373
 53 O     0.00000   -0.01645    3.48836
 54 O     0.00000   -0.08203   -3.00761
 55 Re   -0.00000    0.07656   -0.17884
 56 Re   -0.00000    0.00585   -0.43758
 57 O     3.43546    0.09126   -0.14603
 58 O    -3.43546    0.09126   -0.14603
 59 O     0.00000   -0.10327    2.62680
 60 O     0.00000   -0.09237   -0.03494
 61 Re   -0.00000    0.07977    0.15666
 62 Re    0.00000    0.01113    0.00122
 63 O    -0.01974    0.01659   -0.03276
 64 O     0.01974    0.01659   -0.03276
 65 O    -0.00000    0.15500   -0.02139
 66 O     0.00000   -0.02064   -0.01437
 67 Re   -0.00000    0.16924    0.26568
 68 Re    0.00000   -0.07582    0.47292
 69 O     0.00224    0.05203    0.11379
 70 O    -0.00224    0.05203    0.11379
 71 O     0.00000   -0.05595   -0.20886
 72 N    -0.00000    1.18788    0.07619
 73 N    -0.00000    0.04614   -0.46312
 74 O     0.00000   -0.01786   -0.54033
 75 O     0.00000   -0.20209    1.03145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.228653   24.516916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.075475   25.128069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.931658   26.352981    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.617564   24.700813    ( 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  00:36:43  -4.22   +inf  -608.380744    3      1      
iter:   2  00:38:37  -2.58  -2.50  -613.745190    3      1      
iter:   3  00:40:33  -2.92  -1.67  -608.279018    3      1      
iter:   4  00:42:28  -3.52  -2.99  -608.266664    3      1      
iter:   5  00:44:22  -4.09  -3.38  -608.265347    2      1      
iter:   6  00:46:17  -4.47  -4.02  -608.265183    2      1      
iter:   7  00:48:12  -4.77  -4.18  -608.265083    2      1      
iter:   8  00:50:07  -5.12  -4.41  -608.264947    2      1      
iter:   9  00:52:02  -5.44  -4.51  -608.265016    2      1      
iter:  10  00:53:57  -5.80  -4.48  -608.264870    2      1      
iter:  11  00:55:51  -6.08  -4.46  -608.264859    2      1      
iter:  12  00:57:46  -6.29  -4.43  -608.264857    2      1      
iter:  13  00:59:41  -6.50  -4.60  -608.264869    2      1      
iter:  14  01:01:36  -6.71  -4.84  -608.264865    2      1      
iter:  15  01:03:28  -6.85  -4.93  -608.264902    2      1      
iter:  16  01:05:20  -7.17  -5.00  -608.264865    2      1      
iter:  17  01:07:12  -7.29  -4.91  -608.264888    2      1      
iter:  18  01:09:05  -7.44  -5.29  -608.264891    2      1      

Converged after 18 iterations.

Dipole moment: (-55.732207, -34.498064, -0.819512) |e|*Ang

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

Kinetic:       +566.450349
Potential:     -654.104806
External:        +0.000000
XC:            -546.884082
Entropy (-ST):   -1.701959
Local:          +27.124628
--------------------------
Free energy:   -609.115870
Extrapolated:  -608.264891

Fermi level: -5.92917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96734    0.13206
  0   310     -5.95719    0.12657
  0   311     -5.95618    0.12602
  0   312     -5.92453    0.10853

  1   309     -6.14021    0.39640
  1   310     -6.10828    0.38091
  1   311     -6.03398    0.32907
  1   312     -6.03329    0.32847



Forces in eV/Ang:
  0 O     0.00000   -0.00258    0.09794
  1 Re   -0.00000    0.14130   -2.96641
  2 Re    0.00000   -0.02447    1.95677
  3 O     3.37884    0.00222   -0.49315
  4 O    -3.37884    0.00222   -0.49315
  5 O     0.00000   -0.13386    3.48098
  6 O    -0.00000    0.10645   -3.01739
  7 Re    0.00000   -0.03864   -0.24852
  8 Re   -0.00000    0.31285   -0.98533
  9 O     3.42267   -0.06279   -0.15337
 10 O    -3.42267   -0.06279   -0.15337
 11 O    -0.00000    0.20370    2.71531
 12 O    -0.00000    0.05853    0.09834
 13 Re    0.00000   -0.06431    0.04660
 14 Re    0.00000   -0.01601    0.00315
 15 O     0.01497   -0.00052    0.00673
 16 O    -0.01497   -0.00052    0.00673
 17 O     0.00000   -0.31653    0.28082
 18 O     0.00000    0.00391    0.00222
 19 Re    0.00000   -0.04271    0.14391
 20 Re   -0.00000    0.43105   -0.59101
 21 O     0.02267    0.25733    0.21823
 22 O    -0.02267    0.25733    0.21823
 23 O    -0.00000    0.07378   -0.30155
 24 O    -0.00000    0.01864    0.12936
 25 Re    0.00000   -0.01738   -3.01157
 26 Re    0.00000   -0.00421    2.05817
 27 O     3.38533   -0.04438   -0.45317
 28 O    -3.38533   -0.04438   -0.45317
 29 O    -0.00000    0.08178    3.48500
 30 O     0.00000   -0.02656   -3.05545
 31 Re    0.00000   -0.05450   -0.22452
 32 Re    0.00000   -0.22017   -1.05877
 33 O     3.58308   -0.04438   -0.26161
 34 O    -3.58308   -0.04438   -0.26161
 35 O     0.00000   -0.05011    2.89448
 36 O     0.00000   -0.05634    0.00093
 37 Re   -0.00000    0.16332    0.01810
 38 Re    0.00000   -0.02997    0.07931
 39 O    -0.03611   -0.02138   -0.03056
 40 O     0.03611   -0.02138   -0.03056
 41 O     0.00000   -0.12088    0.39169
 42 O     0.00000   -0.04888   -0.08061
 43 Re    0.00000   -0.20008    0.19710
 44 Re    0.00000   -0.77814   -0.90583
 45 O     0.30767   -0.45478   -0.31861
 46 O    -0.30767   -0.45478   -0.31861
 47 O    -0.00000    0.01986   -0.05718
 48 O     0.00000   -0.01964    0.15651
 49 Re    0.00000   -0.08980   -2.96157
 50 Re   -0.00000    0.02860    1.95203
 51 O     3.38076    0.04241   -0.45388
 52 O    -3.38076    0.04241   -0.45388
 53 O     0.00000   -0.01643    3.48809
 54 O     0.00000   -0.08201   -3.00914
 55 Re   -0.00000    0.07658   -0.17988
 56 Re   -0.00000    0.00591   -0.43809
 57 O     3.43524    0.09132   -0.14571
 58 O    -3.43524    0.09132   -0.14571
 59 O     0.00000   -0.10341    2.62577
 60 O     0.00000   -0.09257   -0.03594
 61 Re   -0.00000    0.08005    0.15546
 62 Re    0.00000    0.01154   -0.00003
 63 O    -0.01978    0.01657   -0.03273
 64 O     0.01978    0.01657   -0.03273
 65 O    -0.00000    0.15399   -0.02336
 66 O     0.00000   -0.02144   -0.01527
 67 Re   -0.00000    0.16855    0.26389
 68 Re    0.00000   -0.07459    0.47279
 69 O     0.00292    0.05240    0.11234
 70 O    -0.00292    0.05240    0.11234
 71 O     0.00000   -0.05539   -0.20804
 72 N    -0.00000    1.16842    0.11409
 73 N    -0.00000    0.02665   -0.53312
 74 O     0.00000   -0.02060   -0.50706
 75 O     0.00000   -0.19688    1.03819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.228875   24.516531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.076446   25.129107    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.933302   26.354454    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.617781   24.700286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:11  -4.68   +inf  -608.264334    2      1      
iter:   2  01:41:05  -4.33  -3.38  -608.356969    3      1      
iter:   3  01:43:01  -4.56  -2.55  -608.263713    2      1      
iter:   4  01:44:55  -5.05  -3.55  -608.263205    2      1      
iter:   5  01:46:50  -5.65  -4.35  -608.263096    2      1      
iter:   6  01:48:46  -5.99  -4.37  -608.263171    2      1      
iter:   7  01:50:41  -6.45  -4.84  -608.263150    2      1      
iter:   8  01:52:36  -6.82  -4.85  -608.263169    2      1      
iter:   9  01:54:31  -6.94  -5.17  -608.263139    2      1      
iter:  10  01:56:26  -7.17  -4.75  -608.263188    2      1      
iter:  11  01:58:21  -7.34  -4.86  -608.263156    2      1      
iter:  12  02:00:16  -7.46  -5.34  -608.263184    2      1      

Converged after 12 iterations.

Dipole moment: (-55.732221, -34.497768, -0.820255) |e|*Ang

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

Kinetic:       +566.464349
Potential:     -654.119708
External:        +0.000000
XC:            -546.881026
Entropy (-ST):   -1.701950
Local:          +27.124176
--------------------------
Free energy:   -609.114158
Extrapolated:  -608.263184

Fermi level: -5.93011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96829    0.13207
  0   310     -5.95825    0.12664
  0   311     -5.95713    0.12603
  0   312     -5.92555    0.10857

  1   309     -6.14102    0.39635
  1   310     -6.10919    0.38090
  1   311     -6.03488    0.32904
  1   312     -6.03429    0.32853



Forces in eV/Ang:
  0 O     0.00000   -0.00253    0.09823
  1 Re   -0.00000    0.14125   -2.96724
  2 Re    0.00000   -0.02447    1.95623
  3 O     3.37871    0.00222   -0.49335
  4 O    -3.37871    0.00222   -0.49335
  5 O     0.00000   -0.13375    3.47995
  6 O    -0.00000    0.10636   -3.01875
  7 Re    0.00000   -0.03859   -0.24888
  8 Re   -0.00000    0.31268   -0.98589
  9 O     3.42279   -0.06277   -0.15388
 10 O    -3.42279   -0.06277   -0.15388
 11 O    -0.00000    0.20373    2.71583
 12 O    -0.00000    0.05837    0.09890
 13 Re    0.00000   -0.06451    0.04666
 14 Re    0.00000   -0.01605    0.00296
 15 O     0.01489   -0.00048    0.00645
 16 O    -0.01489   -0.00048    0.00645
 17 O     0.00000   -0.31609    0.28083
 18 O     0.00000    0.00391    0.00231
 19 Re    0.00000   -0.04278    0.14477
 20 Re   -0.00000    0.42865   -0.59314
 21 O     0.02273    0.25751    0.21877
 22 O    -0.02273    0.25751    0.21877
 23 O    -0.00000    0.07380   -0.30157
 24 O    -0.00000    0.01866    0.12964
 25 Re    0.00000   -0.01741   -3.01241
 26 Re    0.00000   -0.00419    2.05764
 27 O     3.38522   -0.04437   -0.45337
 28 O    -3.38522   -0.04437   -0.45337
 29 O    -0.00000    0.08174    3.48393
 30 O     0.00000   -0.02658   -3.05688
 31 Re    0.00000   -0.05457   -0.22473
 32 Re    0.00000   -0.22011   -1.05926
 33 O     3.58313   -0.04436   -0.26213
 34 O    -3.58313   -0.04436   -0.26213
 35 O     0.00000   -0.05009    2.89485
 36 O     0.00000   -0.05620    0.00143
 37 Re   -0.00000    0.16350    0.01721
 38 Re    0.00000   -0.02999    0.07945
 39 O    -0.03599   -0.02148   -0.03090
 40 O     0.03599   -0.02148   -0.03090
 41 O     0.00000   -0.12029    0.39199
 42 O     0.00000   -0.04880   -0.07998
 43 Re    0.00000   -0.19976    0.19725
 44 Re    0.00000   -0.77719   -0.91762
 45 O     0.30819   -0.45515   -0.31902
 46 O    -0.30819   -0.45515   -0.31902
 47 O    -0.00000    0.02003   -0.05688
 48 O     0.00000   -0.01971    0.15680
 49 Re    0.00000   -0.08971   -2.96239
 50 Re   -0.00000    0.02858    1.95151
 51 O     3.38064    0.04240   -0.45409
 52 O    -3.38064    0.04240   -0.45409
 53 O     0.00000   -0.01646    3.48720
 54 O     0.00000   -0.08189   -3.01045
 55 Re   -0.00000    0.07662   -0.18016
 56 Re   -0.00000    0.00594   -0.43841
 57 O     3.43534    0.09128   -0.14623
 58 O    -3.43534    0.09128   -0.14623
 59 O     0.00000   -0.10346    2.62607
 60 O     0.00000   -0.09250   -0.03559
 61 Re   -0.00000    0.07997    0.15537
 62 Re    0.00000    0.01160    0.00003
 63 O    -0.01971    0.01664   -0.03308
 64 O     0.01971    0.01664   -0.03308
 65 O    -0.00000    0.15393   -0.02328
 66 O     0.00000   -0.02146   -0.01495
 67 Re   -0.00000    0.16843    0.26405
 68 Re    0.00000   -0.07383    0.47425
 69 O     0.00320    0.05261    0.11171
 70 O    -0.00320    0.05261    0.11171
 71 O     0.00000   -0.05557   -0.20791
 72 N    -0.00000    1.16416    0.14444
 73 N    -0.00000    0.00811   -0.53174
 74 O     0.00000   -0.01819   -0.53560
 75 O     0.00000   -0.19415    1.04438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.229196   24.515990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079488   25.135156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938394   26.361510    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.619452   24.697197    ( 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  02:40:58  -3.44   +inf  -608.261400    3      1      
iter:   2  02:42:53  -3.60  -3.00  -608.585017    3      1      
iter:   3  02:44:47  -3.85  -2.28  -608.268013    2      1      
iter:   4  02:46:43  -4.41  -2.93  -608.253299    3      1      
iter:   5  02:48:38  -4.75  -3.93  -608.252472    2      1      
iter:   6  02:50:33  -4.89  -3.64  -608.252354    2      1      
iter:   7  02:52:28  -5.36  -4.17  -608.252301    2      1      
iter:   8  02:54:24  -5.58  -4.12  -608.252346    2      1      
iter:   9  02:56:19  -5.77  -4.35  -608.252411    2      1      
iter:  10  02:58:14  -6.00  -4.28  -608.252329    2      1      
iter:  11  03:00:09  -6.23  -4.39  -608.252312    2      1      
iter:  12  03:02:04  -6.16  -4.52  -608.252665    2      1      
iter:  13  03:03:59  -6.56  -3.98  -608.252314    2      1      
iter:  14  03:05:54  -6.76  -4.77  -608.252352    2      1      
iter:  15  03:07:51  -6.97  -4.86  -608.252362    2      1      
iter:  16  03:09:47  -7.25  -4.76  -608.252346    2      1      
iter:  17  03:11:42  -7.49  -4.91  -608.252339    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732226, -34.497924, -0.821534) |e|*Ang

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

Kinetic:       +566.455924
Potential:     -654.130953
External:        +0.000000
XC:            -546.852156
Entropy (-ST):   -1.702172
Local:          +27.125932
--------------------------
Free energy:   -609.103425
Extrapolated:  -608.252339

Fermi level: -5.93100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96926    0.13211
  0   310     -5.95895    0.12654
  0   311     -5.95808    0.12607
  0   312     -5.92621    0.10845

  1   309     -6.14209    0.39643
  1   310     -6.11008    0.38090
  1   311     -6.03563    0.32892
  1   312     -6.03509    0.32846



Forces in eV/Ang:
  0 O     0.00000   -0.00253    0.09816
  1 Re   -0.00000    0.14108   -2.96661
  2 Re    0.00000   -0.02449    1.95773
  3 O     3.37904    0.00222   -0.49311
  4 O    -3.37904    0.00222   -0.49311
  5 O     0.00000   -0.13345    3.48059
  6 O    -0.00000    0.10639   -3.01697
  7 Re    0.00000   -0.03862   -0.24826
  8 Re   -0.00000    0.31234   -0.98588
  9 O     3.42290   -0.06282   -0.15365
 10 O    -3.42290   -0.06282   -0.15365
 11 O    -0.00000    0.20369    2.71606
 12 O    -0.00000    0.05848    0.10038
 13 Re    0.00000   -0.06531    0.04857
 14 Re    0.00000   -0.01583    0.00304
 15 O     0.01465   -0.00053    0.00686
 16 O    -0.01465   -0.00053    0.00686
 17 O     0.00000   -0.31493    0.28532
 18 O     0.00000    0.00385    0.00223
 19 Re    0.00000   -0.04276    0.14401
 20 Re   -0.00000    0.42056   -0.60459
 21 O     0.02150    0.25799    0.21888
 22 O    -0.02150    0.25799    0.21888
 23 O    -0.00000    0.07374   -0.30264
 24 O    -0.00000    0.01865    0.12963
 25 Re    0.00000   -0.01766   -3.01177
 26 Re    0.00000   -0.00420    2.05912
 27 O     3.38555   -0.04437   -0.45313
 28 O    -3.38555   -0.04437   -0.45313
 29 O    -0.00000    0.08173    3.48426
 30 O     0.00000   -0.02656   -3.05512
 31 Re    0.00000   -0.05449   -0.22404
 32 Re    0.00000   -0.22023   -1.05901
 33 O     3.58301   -0.04430   -0.26192
 34 O    -3.58301   -0.04430   -0.26192
 35 O     0.00000   -0.05014    2.89505
 36 O     0.00000   -0.05669    0.00265
 37 Re   -0.00000    0.16464    0.01285
 38 Re    0.00000   -0.03001    0.07948
 39 O    -0.03604   -0.02155   -0.03051
 40 O     0.03604   -0.02155   -0.03051
 41 O     0.00000   -0.11783    0.39340
 42 O     0.00000   -0.04899   -0.08000
 43 Re    0.00000   -0.19910    0.19777
 44 Re    0.00000   -0.78418   -0.95202
 45 O     0.30750   -0.45559   -0.32134
 46 O    -0.30750   -0.45559   -0.32134
 47 O    -0.00000    0.01985   -0.05771
 48 O     0.00000   -0.01969    0.15660
 49 Re    0.00000   -0.08935   -2.96174
 50 Re   -0.00000    0.02862    1.95304
 51 O     3.38096    0.04240   -0.45385
 52 O    -3.38096    0.04240   -0.45385
 53 O     0.00000   -0.01666    3.48804
 54 O     0.00000   -0.08192   -3.00876
 55 Re   -0.00000    0.07658   -0.17951
 56 Re   -0.00000    0.00630   -0.43815
 57 O     3.43535    0.09128   -0.14605
 58 O    -3.43535    0.09128   -0.14605
 59 O     0.00000   -0.10344    2.62625
 60 O     0.00000   -0.09157   -0.03569
 61 Re   -0.00000    0.07915    0.15583
 62 Re    0.00000    0.01139    0.00032
 63 O    -0.01967    0.01673   -0.03280
 64 O     0.01967    0.01673   -0.03280
 65 O    -0.00000    0.15403   -0.02303
 66 O     0.00000   -0.02107   -0.01514
 67 Re   -0.00000    0.16736    0.26355
 68 Re    0.00000   -0.07266    0.47137
 69 O     0.00275    0.05381    0.10836
 70 O    -0.00275    0.05381    0.10836
 71 O     0.00000   -0.05564   -0.20894
 72 N    -0.00000    1.13780    0.25093
 73 N     0.00000   -0.04056   -0.53075
 74 O     0.00000   -0.02172   -0.61956
 75 O     0.00000   -0.19791    1.07995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.230618   24.517437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.081347   25.140171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.941864   26.364571    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.623645   24.694135    ( 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  03:59:20  -3.68   +inf  -608.253759    3      1      
iter:   2  04:01:15  -3.74  -3.12  -608.554719    3      1      
iter:   3  04:03:10  -4.01  -2.27  -608.247789    3      1      
iter:   4  04:05:06  -4.52  -3.35  -608.246123    2      1      
iter:   5  04:07:00  -5.05  -3.84  -608.245329    2      1      
iter:   6  04:08:55  -5.13  -4.00  -608.245354    2      1      
iter:   7  04:10:51  -5.63  -4.29  -608.245343    2      1      
iter:   8  04:12:46  -5.77  -4.18  -608.245458    2      1      
iter:   9  04:14:41  -5.79  -4.58  -608.245342    2      1      
iter:  10  04:16:36  -6.15  -4.22  -608.245405    2      1      
iter:  11  04:18:31  -6.33  -4.44  -608.245498    2      1      
iter:  12  04:20:26  -6.71  -4.33  -608.245414    2      1      
iter:  13  04:22:21  -6.89  -4.76  -608.245359    2      1      
iter:  14  04:24:16  -6.96  -4.70  -608.245424    2      1      
iter:  15  04:26:11  -7.37  -4.83  -608.245391    2      1      
iter:  16  04:28:07  -7.75  -5.06  -608.245396    2      1      

Converged after 16 iterations.

Dipole moment: (-55.732200, -34.502513, -0.816208) |e|*Ang

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

Kinetic:       +566.489261
Potential:     -654.163238
External:        +0.000000
XC:            -546.848769
Entropy (-ST):   -1.702277
Local:          +27.128488
--------------------------
Free energy:   -609.096535
Extrapolated:  -608.245396

Fermi level: -5.92606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96439    0.13215
  0   310     -5.95399    0.12653
  0   311     -5.95320    0.12610
  0   312     -5.92116    0.10839

  1   309     -6.13714    0.39642
  1   310     -6.10513    0.38090
  1   311     -6.03056    0.32881
  1   312     -6.03017    0.32847



Forces in eV/Ang:
  0 O     0.00000   -0.00244    0.09777
  1 Re   -0.00000    0.14097   -2.96656
  2 Re    0.00000   -0.02450    1.95652
  3 O     3.37897    0.00221   -0.49327
  4 O    -3.37897    0.00221   -0.49327
  5 O     0.00000   -0.13332    3.48059
  6 O    -0.00000    0.10644   -3.01744
  7 Re    0.00000   -0.03867   -0.24817
  8 Re   -0.00000    0.31191   -0.98646
  9 O     3.42309   -0.06281   -0.15343
 10 O    -3.42309   -0.06281   -0.15343
 11 O    -0.00000    0.20374    2.71608
 12 O    -0.00000    0.05874    0.10180
 13 Re    0.00000   -0.06645    0.05014
 14 Re    0.00000   -0.01565    0.00323
 15 O     0.01455   -0.00054    0.00711
 16 O    -0.01455   -0.00054    0.00711
 17 O     0.00000   -0.31512    0.28976
 18 O     0.00000    0.00380    0.00205
 19 Re    0.00000   -0.04276    0.14351
 20 Re   -0.00000    0.42194   -0.61762
 21 O     0.02089    0.25798    0.22064
 22 O    -0.02089    0.25798    0.22064
 23 O    -0.00000    0.07358   -0.30049
 24 O    -0.00000    0.01865    0.12929
 25 Re    0.00000   -0.01791   -3.01170
 26 Re    0.00000   -0.00421    2.05794
 27 O     3.38548   -0.04437   -0.45327
 28 O    -3.38548   -0.04437   -0.45327
 29 O    -0.00000    0.08171    3.48383
 30 O     0.00000   -0.02654   -3.05551
 31 Re    0.00000   -0.05441   -0.22397
 32 Re    0.00000   -0.22028   -1.05941
 33 O     3.58299   -0.04430   -0.26168
 34 O    -3.58299   -0.04430   -0.26168
 35 O     0.00000   -0.05016    2.89507
 36 O     0.00000   -0.05733    0.00416
 37 Re   -0.00000    0.16629    0.00883
 38 Re    0.00000   -0.02997    0.07975
 39 O    -0.03601   -0.02158   -0.03010
 40 O     0.03601   -0.02158   -0.03010
 41 O     0.00000   -0.11649    0.39361
 42 O     0.00000   -0.04888   -0.07992
 43 Re    0.00000   -0.19883    0.19830
 44 Re    0.00000   -0.79252   -0.93771
 45 O     0.30386   -0.45475   -0.31922
 46 O    -0.30386   -0.45475   -0.31922
 47 O    -0.00000    0.01943   -0.05662
 48 O     0.00000   -0.01977    0.15611
 49 Re    0.00000   -0.08902   -2.96170
 50 Re   -0.00000    0.02863    1.95184
 51 O     3.38088    0.04241   -0.45400
 52 O    -3.38088    0.04241   -0.45400
 53 O     0.00000   -0.01672    3.48789
 54 O     0.00000   -0.08197   -3.00927
 55 Re   -0.00000    0.07655   -0.17937
 56 Re   -0.00000    0.00666   -0.43837
 57 O     3.43545    0.09126   -0.14581
 58 O    -3.43545    0.09126   -0.14581
 59 O     0.00000   -0.10350    2.62619
 60 O     0.00000   -0.09094   -0.03573
 61 Re   -0.00000    0.07886    0.15609
 62 Re    0.00000    0.01124    0.00060
 63 O    -0.01956    0.01674   -0.03259
 64 O     0.01956    0.01674   -0.03259
 65 O    -0.00000    0.15387   -0.02350
 66 O     0.00000   -0.02078   -0.01519
 67 Re   -0.00000    0.16643    0.26370
 68 Re    0.00000   -0.07382    0.46997
 69 O     0.00399    0.05571    0.10447
 70 O    -0.00399    0.05571    0.10447
 71 O     0.00000   -0.05532   -0.20777
 72 N    -0.00000    1.12632    0.23539
 73 N    -0.00000    0.03411   -0.65734
 74 O     0.00000   -0.02650   -0.50849
 75 O     0.00000   -0.20355    1.08023

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.232895   24.518106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.085619   25.146846    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.947158   26.370909    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.629390   24.689746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:30  -3.34   +inf  -608.271550    3      1      
iter:   2  05:19:24  -3.12  -2.78  -609.697088    3      1      
iter:   3  05:21:19  -3.44  -1.94  -608.250087    3      1      
iter:   4  05:23:14  -3.98  -2.91  -608.235853    3      1      
iter:   5  05:25:09  -4.55  -3.80  -608.235228    2      1      
iter:   6  05:27:04  -4.74  -4.02  -608.234602    2      1      
iter:   7  05:28:59  -5.11  -4.11  -608.234642    2      1      
iter:   8  05:30:54  -5.04  -4.05  -608.237390    2      1      
iter:   9  05:32:49  -5.54  -3.39  -608.234676    2      1      
iter:  10  05:34:44  -5.80  -4.03  -608.234702    2      1      
iter:  11  05:36:39  -6.02  -4.12  -608.234708    2      1      
iter:  12  05:38:35  -6.21  -4.38  -608.234715    2      1      
iter:  13  05:40:30  -6.31  -4.57  -608.234713    2      1      
iter:  14  05:42:24  -6.39  -4.59  -608.234928    2      1      
iter:  15  05:44:20  -6.58  -4.10  -608.234587    2      1      
iter:  16  05:46:18  -6.68  -4.02  -608.234704    2      1      
iter:  17  05:48:20  -7.09  -4.67  -608.234701    2      1      
iter:  18  05:50:36  -7.22  -4.94  -608.234707    2      1      
iter:  19  05:52:52  -7.51  -4.97  -608.234704    2      1      

Converged after 19 iterations.

Dipole moment: (-55.732184, -34.505614, -0.813776) |e|*Ang

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

Kinetic:       +566.466118
Potential:     -654.164352
External:        +0.000000
XC:            -546.813791
Entropy (-ST):   -1.702379
Local:          +27.128511
--------------------------
Free energy:   -609.085893
Extrapolated:  -608.234704

Fermi level: -5.92372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.96201    0.13213
  0   310     -5.95172    0.12657
  0   311     -5.95078    0.12605
  0   312     -5.91893    0.10845

  1   309     -6.13477    0.39641
  1   310     -6.10266    0.38082
  1   311     -6.02813    0.32873
  1   312     -6.02787    0.32851



Forces in eV/Ang:
  0 O     0.00000   -0.00237    0.09783
  1 Re   -0.00000    0.14071   -2.96620
  2 Re    0.00000   -0.02448    1.95725
  3 O     3.37906    0.00220   -0.49305
  4 O    -3.37906    0.00220   -0.49305
  5 O     0.00000   -0.13303    3.48084
  6 O    -0.00000    0.10639   -3.01676
  7 Re    0.00000   -0.03874   -0.24819
  8 Re   -0.00000    0.31132   -0.98683
  9 O     3.42308   -0.06287   -0.15330
 10 O    -3.42308   -0.06287   -0.15330
 11 O    -0.00000    0.20376    2.71591
 12 O    -0.00000    0.05901    0.10291
 13 Re    0.00000   -0.06821    0.05145
 14 Re    0.00000   -0.01571    0.00255
 15 O     0.01435   -0.00057    0.00711
 16 O    -0.01435   -0.00057    0.00711
 17 O     0.00000   -0.31533    0.29494
 18 O     0.00000    0.00411    0.00162
 19 Re    0.00000   -0.04290    0.14326
 20 Re   -0.00000    0.42108   -0.63404
 21 O     0.02029    0.25794    0.22122
 22 O    -0.02029    0.25794    0.22122
 23 O    -0.00000    0.07298   -0.29973
 24 O    -0.00000    0.01864    0.12938
 25 Re    0.00000   -0.01820   -3.01137
 26 Re    0.00000   -0.00423    2.05865
 27 O     3.38555   -0.04436   -0.45306
 28 O    -3.38555   -0.04436   -0.45306
 29 O    -0.00000    0.08167    3.48357
 30 O     0.00000   -0.02654   -3.05488
 31 Re    0.00000   -0.05432   -0.22386
 32 Re    0.00000   -0.22022   -1.05956
 33 O     3.58278   -0.04427   -0.26161
 34 O    -3.58278   -0.04427   -0.26161
 35 O     0.00000   -0.05017    2.89471
 36 O     0.00000   -0.05826    0.00527
 37 Re   -0.00000    0.16846    0.00318
 38 Re    0.00000   -0.02986    0.07925
 39 O    -0.03602   -0.02161   -0.02998
 40 O     0.03602   -0.02161   -0.02998
 41 O     0.00000   -0.11468    0.39427
 42 O     0.00000   -0.04875   -0.07943
 43 Re    0.00000   -0.19796    0.19747
 44 Re    0.00000   -0.79543   -0.95421
 45 O     0.29922   -0.45435   -0.31908
 46 O    -0.29922   -0.45435   -0.31908
 47 O    -0.00000    0.01928   -0.05715
 48 O     0.00000   -0.01983    0.15599
 49 Re    0.00000   -0.08852   -2.96131
 50 Re   -0.00000    0.02862    1.95258
 51 O     3.38095    0.04241   -0.45378
 52 O    -3.38095    0.04241   -0.45378
 53 O     0.00000   -0.01692    3.48830
 54 O     0.00000   -0.08190   -3.00862
 55 Re   -0.00000    0.07654   -0.17924
 56 Re   -0.00000    0.00709   -0.43821
 57 O     3.43534    0.09126   -0.14573
 58 O    -3.43534    0.09126   -0.14573
 59 O     0.00000   -0.10358    2.62598
 60 O     0.00000   -0.09007   -0.03616
 61 Re   -0.00000    0.07844    0.15570
 62 Re    0.00000    0.01122    0.00018
 63 O    -0.01946    0.01679   -0.03262
 64 O     0.01946    0.01679   -0.03262
 65 O    -0.00000    0.15337   -0.02428
 66 O     0.00000   -0.02084   -0.01548
 67 Re   -0.00000    0.16523    0.26268
 68 Re    0.00000   -0.07420    0.46740
 69 O     0.00524    0.05816    0.09830
 70 O    -0.00524    0.05816    0.09830
 71 O     0.00000   -0.05523   -0.20798
 72 N    -0.00000    1.11163    0.29474
 73 N     0.00000    0.00711   -0.71300
 74 O    -0.00000    0.02256   -0.52141
 75 O     0.00000   -0.18637    1.06512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.235434   24.527268    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.079829   25.147384    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.945109   26.366843    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.637916   24.687827    ( 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  06:28:52  -3.06   +inf  -608.255084    3      1      
iter:   2  06:31:07  -3.42  -3.01  -608.649832    3      1      
iter:   3  06:33:22  -3.68  -2.20  -608.249812    3      1      
iter:   4  06:35:37  -3.93  -2.98  -608.245530    3      1      
iter:   5  06:37:51  -4.31  -3.08  -608.235833    2      1      
iter:   6  06:40:08  -4.33  -3.59  -608.235543    2      1      
iter:   7  06:42:25  -4.76  -3.90  -608.235350    2      1      
iter:   8  06:44:41  -5.11  -3.91  -608.235324    2      1      
iter:   9  06:46:56  -5.29  -3.71  -608.237255    2      1      
iter:  10  06:49:12  -5.28  -3.45  -608.236041    2      1      
iter:  11  06:51:29  -5.31  -3.69  -608.235204    2      1      
iter:  12  06:53:45  -5.50  -4.05  -608.235294    2      1      
iter:  13  06:56:01  -5.85  -4.33  -608.235233    2      1      
iter:  14  06:58:18  -6.09  -4.41  -608.235157    2      1      
iter:  15  07:00:31  -6.24  -4.36  -608.235547    2      1      
iter:  16  07:02:48  -6.28  -4.00  -608.235293    2      1      
iter:  17  07:05:05  -6.76  -4.37  -608.235165    2      1      
iter:  18  07:07:20  -6.98  -4.38  -608.235223    2      1      
iter:  19  07:09:36  -7.10  -4.88  -608.235215    2      1      
iter:  20  07:11:51  -7.20  -4.83  -608.235203    2      1      
iter:  21  07:14:07  -7.21  -4.80  -608.235264    2      1      
iter:  22  07:16:24  -7.40  -4.77  -608.235229    2      1      
iter:  23  07:18:41  -7.76  -5.07  -608.235192    2      1      

Converged after 23 iterations.

Dipole moment: (-55.732173, -34.515526, -0.801756) |e|*Ang

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

Kinetic:       +566.225910
Potential:     -653.975523
External:        +0.000000
XC:            -546.762011
Entropy (-ST):   -1.702457
Local:          +27.127660
--------------------------
Free energy:   -609.086421
Extrapolated:  -608.235192

Fermi level: -5.91222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.95079    0.13228
  0   310     -5.93991    0.12640
  0   311     -5.93956    0.12620
  0   312     -5.90689    0.10815

  1   309     -6.12364    0.39656
  1   310     -6.09126    0.38088
  1   311     -6.01642    0.32854
  1   312     -6.01637    0.32850



Forces in eV/Ang:
  0 O     0.00000   -0.00231    0.09678
  1 Re   -0.00000    0.14083   -2.96521
  2 Re    0.00000   -0.02453    1.95743
  3 O     3.37968    0.00221   -0.49274
  4 O    -3.37968    0.00221   -0.49274
  5 O     0.00000   -0.13301    3.48183
  6 O    -0.00000    0.10654   -3.01504
  7 Re    0.00000   -0.03876   -0.24736
  8 Re   -0.00000    0.31101   -0.98687
  9 O     3.42335   -0.06279   -0.15302
 10 O    -3.42335   -0.06279   -0.15302
 11 O    -0.00000    0.20373    2.71665
 12 O    -0.00000    0.05949    0.10452
 13 Re    0.00000   -0.06936    0.05335
 14 Re    0.00000   -0.01510    0.00343
 15 O     0.01445   -0.00070    0.00726
 16 O    -0.01445   -0.00070    0.00726
 17 O     0.00000   -0.31980    0.30657
 18 O     0.00000    0.00367    0.00217
 19 Re    0.00000   -0.04268    0.14096
 20 Re   -0.00000    0.43849   -0.64837
 21 O     0.02147    0.25614    0.22276
 22 O    -0.02147    0.25614    0.22276
 23 O    -0.00000    0.07228   -0.29555
 24 O    -0.00000    0.01867    0.12831
 25 Re    0.00000   -0.01834   -3.01021
 26 Re    0.00000   -0.00421    2.05882
 27 O     3.38618   -0.04436   -0.45274
 28 O    -3.38618   -0.04436   -0.45274
 29 O    -0.00000    0.08169    3.48408
 30 O     0.00000   -0.02660   -3.05308
 31 Re    0.00000   -0.05420   -0.22286
 32 Re    0.00000   -0.22038   -1.05966
 33 O     3.58287   -0.04432   -0.26134
 34 O    -3.58287   -0.04432   -0.26134
 35 O     0.00000   -0.05011    2.89567
 36 O     0.00000   -0.05938    0.00838
 37 Re   -0.00000    0.17144    0.00213
 38 Re    0.00000   -0.02965    0.08063
 39 O    -0.03607   -0.02175   -0.02987
 40 O     0.03607   -0.02175   -0.02987
 41 O     0.00000   -0.11703    0.39736
 42 O     0.00000   -0.04827   -0.07956
 43 Re    0.00000   -0.19813    0.19846
 44 Re    0.00000   -0.82313   -0.79772
 45 O     0.28865   -0.44666   -0.30796
 46 O    -0.28865   -0.44666   -0.30796
 47 O    -0.00000    0.01876   -0.05623
 48 O     0.00000   -0.01990    0.15495
 49 Re    0.00000   -0.08844   -2.96025
 50 Re   -0.00000    0.02866    1.95279
 51 O     3.38155    0.04240   -0.45348
 52 O    -3.38155    0.04240   -0.45348
 53 O     0.00000   -0.01706    3.48888
 54 O     0.00000   -0.08194   -3.00684
 55 Re   -0.00000    0.07642   -0.17825
 56 Re   -0.00000    0.00758   -0.43773
 57 O     3.43549    0.09116   -0.14547
 58 O    -3.43549    0.09116   -0.14547
 59 O     0.00000   -0.10362    2.62689
 60 O     0.00000   -0.08947   -0.03557
 61 Re   -0.00000    0.07934    0.15691
 62 Re    0.00000    0.01079    0.00103
 63 O    -0.01930    0.01676   -0.03260
 64 O     0.01930    0.01676   -0.03260
 65 O    -0.00000    0.15356   -0.02466
 66 O     0.00000   -0.01998   -0.01498
 67 Re   -0.00000    0.16433    0.26373
 68 Re    0.00000   -0.08303    0.46687
 69 O     0.00834    0.05905    0.09517
 70 O    -0.00834    0.05905    0.09517
 71 O     0.00000   -0.05508   -0.20604
 72 N    -0.00000    1.19390   -0.04147
 73 N    -0.00000    0.25558   -0.81590
 74 O     0.00000   -0.11807   -0.25568
 75 O     0.00000   -0.27329    1.03712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.236402   24.523761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.083388   25.149107    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.947635   26.372009    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.637879   24.687947    ( 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  07:49:52  -3.53   +inf  -608.419186    3      1      
iter:   2  07:52:07  -2.35  -2.40  -616.746263    3      1      
iter:   3  07:54:24  -2.78  -1.58  -608.265171    3      1      
iter:   4  07:56:41  -3.36  -2.78  -608.237693    3      1      
iter:   5  07:58:57  -3.89  -3.23  -608.235553    2      1      
iter:   6  08:01:14  -4.16  -3.56  -608.234153    2      1      
iter:   7  08:03:28  -4.44  -3.86  -608.233901    2      1      
iter:   8  08:05:44  -4.71  -4.00  -608.233880    2      1      
iter:   9  08:07:59  -5.16  -4.17  -608.233762    2      1      
iter:  10  08:10:16  -5.22  -3.88  -608.234348    2      1      
iter:  11  08:12:33  -5.57  -3.80  -608.233890    2      1      
iter:  12  08:14:49  -5.76  -4.09  -608.233708    2      1      
iter:  13  08:17:05  -5.86  -4.30  -608.233723    2      1      
iter:  14  08:19:20  -6.03  -4.49  -608.233744    2      1      
iter:  15  08:21:37  -6.29  -4.54  -608.233652    1      1      
iter:  16  08:23:54  -6.38  -4.44  -608.233829    2      1      
iter:  17  08:26:10  -6.65  -4.26  -608.233705    2      1      
iter:  18  08:28:27  -6.91  -4.59  -608.233681    2      1      
iter:  19  08:30:43  -7.02  -4.80  -608.233719    2      1      
iter:  20  08:33:01  -7.12  -4.87  -608.233728    2      1      
iter:  21  08:35:15  -7.46  -4.85  -608.233704    2      1      

Converged after 21 iterations.

Dipole moment: (-55.732145, -34.511486, -0.809056) |e|*Ang

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

Kinetic:       +566.019124
Potential:     -653.821957
External:        +0.000000
XC:            -546.705282
Entropy (-ST):   -1.702367
Local:          +27.125595
--------------------------
Free energy:   -609.084887
Extrapolated:  -608.233704

Fermi level: -5.91912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.95749    0.13217
  0   310     -5.94708    0.12655
  0   311     -5.94624    0.12608
  0   312     -5.91422    0.10839

  1   309     -6.13022    0.39643
  1   310     -6.09803    0.38081
  1   311     -6.02347    0.32868
  1   312     -6.02330    0.32853



Forces in eV/Ang:
  0 O     0.00000   -0.00232    0.09757
  1 Re   -0.00000    0.14074   -2.96567
  2 Re    0.00000   -0.02447    1.95817
  3 O     3.37905    0.00220   -0.49299
  4 O    -3.37905    0.00220   -0.49299
  5 O     0.00000   -0.13297    3.48147
  6 O    -0.00000    0.10643   -3.01589
  7 Re    0.00000   -0.03883   -0.24804
  8 Re   -0.00000    0.31077   -0.98709
  9 O     3.42330   -0.06281   -0.15277
 10 O    -3.42330   -0.06281   -0.15277
 11 O    -0.00000    0.20380    2.71588
 12 O    -0.00000    0.05973    0.10390
 13 Re    0.00000   -0.06979    0.05323
 14 Re    0.00000   -0.01557    0.00297
 15 O     0.01444   -0.00066    0.00741
 16 O    -0.01444   -0.00066    0.00741
 17 O     0.00000   -0.31939    0.30589
 18 O     0.00000    0.00415    0.00195
 19 Re    0.00000   -0.04329    0.14157
 20 Re   -0.00000    0.43446   -0.65011
 21 O     0.02130    0.25609    0.22088
 22 O    -0.02130    0.25609    0.22088
 23 O    -0.00000    0.07268   -0.29887
 24 O    -0.00000    0.01866    0.12913
 25 Re    0.00000   -0.01839   -3.01076
 26 Re    0.00000   -0.00424    2.05963
 27 O     3.38551   -0.04436   -0.45298
 28 O    -3.38551   -0.04436   -0.45298
 29 O    -0.00000    0.08171    3.48368
 30 O     0.00000   -0.02655   -3.05380
 31 Re    0.00000   -0.05425   -0.22372
 32 Re    0.00000   -0.22025   -1.05984
 33 O     3.58282   -0.04429   -0.26111
 34 O    -3.58282   -0.04429   -0.26111
 35 O     0.00000   -0.05013    2.89473
 36 O     0.00000   -0.05973    0.00731
 37 Re   -0.00000    0.17211    0.00062
 38 Re    0.00000   -0.02958    0.07985
 39 O    -0.03604   -0.02154   -0.02962
 40 O     0.03604   -0.02154   -0.02962
 41 O     0.00000   -0.11736    0.39421
 42 O     0.00000   -0.04822   -0.07960
 43 Re    0.00000   -0.19825    0.19860
 44 Re    0.00000   -0.79541   -0.86082
 45 O     0.29069   -0.45043   -0.31185
 46 O    -0.29069   -0.45043   -0.31185
 47 O    -0.00000    0.01883   -0.05862
 48 O     0.00000   -0.01988    0.15570
 49 Re    0.00000   -0.08833   -2.96074
 50 Re   -0.00000    0.02862    1.95349
 51 O     3.38091    0.04241   -0.45371
 52 O    -3.38091    0.04241   -0.45371
 53 O     0.00000   -0.01706    3.48851
 54 O     0.00000   -0.08190   -3.00773
 55 Re   -0.00000    0.07652   -0.17900
 56 Re   -0.00000    0.00756   -0.43800
 57 O     3.43540    0.09118   -0.14523
 58 O    -3.43540    0.09118   -0.14523
 59 O     0.00000   -0.10365    2.62618
 60 O     0.00000   -0.08959   -0.03609
 61 Re   -0.00000    0.07903    0.15602
 62 Re    0.00000    0.01093    0.00059
 63 O    -0.01933    0.01671   -0.03225
 64 O     0.01933    0.01671   -0.03225
 65 O    -0.00000    0.15326   -0.02433
 66 O     0.00000   -0.02056   -0.01523
 67 Re   -0.00000    0.16479    0.26355
 68 Re    0.00000   -0.08207    0.46647
 69 O     0.00750    0.05941    0.09422
 70 O    -0.00750    0.05941    0.09422
 71 O     0.00000   -0.05533   -0.20860
 72 N    -0.00000    1.12586    0.12877
 73 N    -0.00000    0.15752   -0.66829
 74 O     0.00000   -0.02022   -0.50546
 75 O     0.00000   -0.24805    1.02307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        O   O      Re              
         Re   O  Re  O             
       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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.240429   24.524785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.086654   25.152165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.948636   26.374883    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.642417   24.686364    ( 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  09:02:57  -3.81   +inf  -608.245689    3      1      
iter:   2  09:05:13  -3.55  -3.03  -608.772051    3      1      
iter:   3  09:07:30  -3.84  -2.15  -608.234697    3      1      
iter:   4  09:09:47  -4.46  -3.37  -608.233199    2      1      
iter:   5  09:12:03  -5.00  -3.92  -608.232605    2      1      
iter:   6  09:14:20  -5.12  -4.13  -608.232379    2      1      
iter:   7  09:16:35  -5.61  -4.29  -608.232441    2      1      
iter:   8  09:18:55  -5.85  -4.30  -608.232557    2      1      
iter:   9  09:21:13  -6.26  -4.49  -608.232413    2      1      
iter:  10  09:23:31  -6.39  -4.17  -608.232518    2      1      
iter:  11  09:25:46  -6.54  -4.71  -608.232498    2      1      
iter:  12  09:28:03  -6.79  -4.65  -608.232477    2      1      
iter:  13  09:30:20  -6.82  -4.50  -608.232525    2      1      
iter:  14  09:32:34  -6.99  -4.66  -608.232509    2      1      
iter:  15  09:34:50  -7.20  -4.79  -608.232383    2      1      
iter:  16  09:37:07  -7.22  -4.21  -608.232501    2      1      
iter:  17  09:39:23  -7.57  -4.99  -608.232489    2      1      

Converged after 17 iterations.

Dipole moment: (-55.732183, -34.512953, -0.807410) |e|*Ang

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

Kinetic:       +565.930421
Potential:     -653.767696
External:        +0.000000
XC:            -546.672166
Entropy (-ST):   -1.702301
Local:          +27.128103
--------------------------
Free energy:   -609.083639
Extrapolated:  -608.232489

Fermi level: -5.91777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.95612    0.13216
  0   310     -5.94581    0.12659
  0   311     -5.94483    0.12606
  0   312     -5.91293    0.10842

  1   309     -6.12877    0.39639
  1   310     -6.09665    0.38079
  1   311     -6.02216    0.32871
  1   312     -6.02196    0.32854



Forces in eV/Ang:
  0 O     0.00000   -0.00230    0.09749
  1 Re   -0.00000    0.14078   -2.96601
  2 Re    0.00000   -0.02448    1.95660
  3 O     3.37873    0.00221   -0.49317
  4 O    -3.37873    0.00221   -0.49317
  5 O     0.00000   -0.13289    3.48113
  6 O    -0.00000    0.10643   -3.01765
  7 Re    0.00000   -0.03882   -0.24847
  8 Re   -0.00000    0.31063   -0.98771
  9 O     3.42347   -0.06276   -0.15341
 10 O    -3.42347   -0.06276   -0.15341
 11 O    -0.00000    0.20377    2.71552
 12 O    -0.00000    0.05957    0.10355
 13 Re    0.00000   -0.07111    0.05337
 14 Re    0.00000   -0.01568    0.00242
 15 O     0.01431   -0.00057    0.00710
 16 O    -0.01431   -0.00057    0.00710
 17 O     0.00000   -0.31986    0.30731
 18 O     0.00000    0.00429    0.00176
 19 Re    0.00000   -0.04281    0.14245
 20 Re   -0.00000    0.44542   -0.64798
 21 O     0.02147    0.25633    0.22160
 22 O    -0.02147    0.25633    0.22160
 23 O    -0.00000    0.07209   -0.29811
 24 O    -0.00000    0.01868    0.12910
 25 Re    0.00000   -0.01848   -3.01107
 26 Re    0.00000   -0.00422    2.05796
 27 O     3.38520   -0.04437   -0.45317
 28 O    -3.38520   -0.04437   -0.45317
 29 O    -0.00000    0.08168    3.48313
 30 O     0.00000   -0.02658   -3.05561
 31 Re    0.00000   -0.05425   -0.22405
 32 Re    0.00000   -0.22031   -1.06030
 33 O     3.58299   -0.04434   -0.26173
 34 O    -3.58299   -0.04434   -0.26173
 35 O     0.00000   -0.05006    2.89437
 36 O     0.00000   -0.05980    0.00719
 37 Re   -0.00000    0.17359   -0.00025
 38 Re    0.00000   -0.02976    0.07956
 39 O    -0.03606   -0.02172   -0.02988
 40 O     0.03606   -0.02172   -0.02988
 41 O     0.00000   -0.11865    0.39370
 42 O     0.00000   -0.04776   -0.07945
 43 Re    0.00000   -0.19872    0.19925
 44 Re    0.00000   -0.78873   -0.86543
 45 O     0.28588   -0.45029   -0.30879
 46 O    -0.28588   -0.45029   -0.30879
 47 O    -0.00000    0.01894   -0.05767
 48 O     0.00000   -0.01993    0.15565
 49 Re    0.00000   -0.08826   -2.96106
 50 Re   -0.00000    0.02861    1.95190
 51 O     3.38059    0.04241   -0.45390
 52 O    -3.38059    0.04241   -0.45390
 53 O     0.00000   -0.01713    3.48812
 54 O     0.00000   -0.08183   -3.00944
 55 Re   -0.00000    0.07649   -0.17934
 56 Re   -0.00000    0.00769   -0.43818
 57 O     3.43553    0.09116   -0.14584
 58 O    -3.43553    0.09116   -0.14584
 59 O     0.00000   -0.10366    2.62575
 60 O     0.00000   -0.08946   -0.03671
 61 Re   -0.00000    0.07964    0.15569
 62 Re    0.00000    0.01116    0.00010
 63 O    -0.01931    0.01676   -0.03271
 64 O     0.01931    0.01676   -0.03271
 65 O    -0.00000    0.15377   -0.02449
 66 O     0.00000   -0.02046   -0.01515
 67 Re   -0.00000    0.16448    0.26298
 68 Re    0.00000   -0.08434    0.46462
 69 O     0.00909    0.06117    0.09052
 70 O    -0.00909    0.06117    0.09052
 71 O     0.00000   -0.05519   -0.20801
 72 N    -0.00000    1.09649    0.21457
 73 N    -0.00000    0.14668   -0.75300
 74 O    -0.00000    0.02026   -0.49738
 75 O     0.00000   -0.27378    1.03436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.253126   24.532258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.096782   25.160298    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.953993   26.384761    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.656681   24.681432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:24  -2.81   +inf  -608.300154    3      1      
iter:   2  10:02:40  -2.86  -2.67  -610.573102    3      1      
iter:   3  10:04:57  -3.18  -1.84  -608.269774    3      1      
iter:   4  10:07:12  -3.67  -2.70  -608.233461    3      1      
iter:   5  10:09:27  -4.19  -3.44  -608.231188    2      1      
iter:   6  10:11:43  -4.25  -3.71  -608.229412    3      1      
iter:   7  10:13:58  -4.74  -3.85  -608.229532    2      1      
iter:   8  10:16:15  -4.71  -3.80  -608.235219    2      1      
iter:   9  10:18:30  -5.13  -3.20  -608.229548    2      1      
iter:  10  10:20:46  -5.49  -3.80  -608.229590    2      1      
iter:  11  10:23:02  -5.68  -4.03  -608.229677    2      1      
iter:  12  10:25:17  -5.82  -3.99  -608.229584    2      1      
iter:  13  10:27:31  -5.96  -4.27  -608.229633    2      1      
iter:  14  10:29:47  -5.94  -4.32  -608.229765    2      1      
iter:  15  10:32:03  -5.93  -4.08  -608.229900    2      1      
iter:  16  10:34:19  -5.95  -3.49  -608.229590    2      1      
iter:  17  10:36:35  -6.51  -4.53  -608.229577    2      1      
iter:  18  10:38:51  -6.74  -4.56  -608.229568    2      1      
iter:  19  10:41:06  -6.99  -4.72  -608.229567    2      1      
iter:  20  10:43:22  -7.14  -4.90  -608.229567    1      1      
iter:  21  10:45:37  -7.30  -4.96  -608.229484    2      1      
iter:  22  10:47:52  -7.53  -4.41  -608.229581    2      1      

Converged after 22 iterations.

Dipole moment: (-55.732203, -34.514324, -0.808370) |e|*Ang

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

Kinetic:       +565.414972
Potential:     -653.380698
External:        +0.000000
XC:            -546.541090
Entropy (-ST):   -1.702252
Local:          +27.128361
--------------------------
Free energy:   -609.080706
Extrapolated:  -608.229581

Fermi level: -5.91879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.95721    0.13220
  0   310     -5.94691    0.12663
  0   311     -5.94579    0.12602
  0   312     -5.91394    0.10842

  1   309     -6.12973    0.39636
  1   310     -6.09759    0.38075
  1   311     -6.02315    0.32868
  1   312     -6.02300    0.32856



Forces in eV/Ang:
  0 O     0.00000   -0.00232    0.09763
  1 Re   -0.00000    0.14094   -2.96610
  2 Re    0.00000   -0.02447    1.95609
  3 O     3.37897    0.00221   -0.49349
  4 O    -3.37897    0.00221   -0.49349
  5 O     0.00000   -0.13289    3.48121
  6 O    -0.00000    0.10645   -3.01834
  7 Re    0.00000   -0.03897   -0.24925
  8 Re   -0.00000    0.31047   -0.98874
  9 O     3.42365   -0.06269   -0.15383
 10 O    -3.42365   -0.06269   -0.15383
 11 O    -0.00000    0.20381    2.71555
 12 O    -0.00000    0.05990    0.10354
 13 Re    0.00000   -0.07560    0.05399
 14 Re    0.00000   -0.01576    0.00214
 15 O     0.01423   -0.00060    0.00691
 16 O    -0.01423   -0.00060    0.00691
 17 O     0.00000   -0.32222    0.31624
 18 O     0.00000    0.00492    0.00134
 19 Re    0.00000   -0.04246    0.14247
 20 Re   -0.00000    0.47257   -0.65966
 21 O     0.02167    0.25599    0.22201
 22 O    -0.02167    0.25599    0.22201
 23 O    -0.00000    0.07029   -0.29958
 24 O    -0.00000    0.01872    0.12933
 25 Re    0.00000   -0.01864   -3.01115
 26 Re    0.00000   -0.00419    2.05735
 27 O     3.38539   -0.04437   -0.45349
 28 O    -3.38539   -0.04437   -0.45349
 29 O    -0.00000    0.08182    3.48264
 30 O     0.00000   -0.02662   -3.05622
 31 Re    0.00000   -0.05424   -0.22473
 32 Re    0.00000   -0.22057   -1.06103
 33 O     3.58331   -0.04447   -0.26218
 34 O    -3.58331   -0.04447   -0.26218
 35 O     0.00000   -0.04995    2.89452
 36 O     0.00000   -0.06118    0.00813
 37 Re   -0.00000    0.17887   -0.00088
 38 Re    0.00000   -0.02993    0.07936
 39 O    -0.03626   -0.02179   -0.02991
 40 O     0.03626   -0.02179   -0.02991
 41 O     0.00000   -0.12306    0.39226
 42 O     0.00000   -0.04669   -0.07973
 43 Re    0.00000   -0.20083    0.20094
 44 Re    0.00000   -0.78074   -0.83495
 45 O     0.26502   -0.44551   -0.29197
 46 O    -0.26502   -0.44551   -0.29197
 47 O    -0.00000    0.01895   -0.05863
 48 O     0.00000   -0.01994    0.15590
 49 Re    0.00000   -0.08819   -2.96108
 50 Re   -0.00000    0.02856    1.95136
 51 O     3.38078    0.04241   -0.45423
 52 O    -3.38078    0.04241   -0.45423
 53 O     0.00000   -0.01734    3.48773
 54 O     0.00000   -0.08169   -3.01007
 55 Re   -0.00000    0.07651   -0.17992
 56 Re   -0.00000    0.00793   -0.43835
 57 O     3.43566    0.09114   -0.14624
 58 O    -3.43566    0.09114   -0.14624
 59 O     0.00000   -0.10373    2.62602
 60 O     0.00000   -0.08879   -0.03713
 61 Re   -0.00000    0.08088    0.15488
 62 Re    0.00000    0.01113   -0.00035
 63 O    -0.01928    0.01689   -0.03306
 64 O     0.01928    0.01689   -0.03306
 65 O    -0.00000    0.15518   -0.02509
 66 O     0.00000   -0.02026   -0.01545
 67 Re   -0.00000    0.16485    0.26255
 68 Re    0.00000   -0.09269    0.46092
 69 O     0.01407    0.06534    0.08217
 70 O    -0.01407    0.06534    0.08217
 71 O     0.00000   -0.05577   -0.20954
 72 N    -0.00000    0.99535    0.20211
 73 N    -0.00000    0.12804   -0.57518
 74 O    -0.00000    0.09138   -0.64094
 75 O     0.00000   -0.25969    1.06783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O O               
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      Re                
       Re   Oe     OO              
        O Re   O O Re   O          
            OO    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      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.265788   24.542293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.106435   25.171065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.956718   26.394752    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.673439   24.679042    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:03  -2.72   +inf  -608.300073    3      1      
iter:   2  11:18:19  -2.89  -2.67  -610.116755    4      1      
iter:   3  11:20:35  -3.16  -1.89  -608.301405    3      1      
iter:   4  11:22:51  -3.58  -2.60  -608.231752    3      1      
iter:   5  11:25:07  -4.11  -3.39  -608.227888    2      1      
iter:   6  11:27:23  -4.19  -3.67  -608.225857    3      1      
iter:   7  11:29:39  -4.57  -3.80  -608.225916    2      1      
