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

User:   hao@node059.cluster
Date:   Mon Jan 17 09:30:57 2022
Arch:   x86_64
Pid:    24575
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: 152.74 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                 
                 N O               
          O         Re             
           Re   ON     O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O   RO   O          
        O Re     O  O              
            OO    Re   O           
        Re         O               
          OO    Re  RO             
           Re   OO     O           
        ORe O O    ReO             
          O      Re                
       Re   RO     OO              
        O     O     Re   O         
          Re     O  O              
             O    Re   O           
        Re O    Re O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.612649   24.555264    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.862554   25.667208    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.053696   26.835765    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.402234   24.425725    ( 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  09:34:15  +0.88   +inf  -676.922351    3      1      
iter:   2  09:36:36  -0.04  -0.98  -655.937297    37     1      
iter:   3  09:38:55  +0.30  -1.03  -629.617452    3      1      
iter:   4  09:41:15  -0.14  -1.22  -654.326092    37     1      
iter:   5  09:43:36  -0.61  -1.18  -624.064867    3      1      
iter:   6  09:45:57  -1.35  -1.32  -612.407112    36     1      
iter:   7  09:48:17  -1.59  -1.43  -611.558662    4      1      
iter:   8  09:50:37  -1.79  -1.46  -611.494063    4      1      
iter:   9  09:52:57  -1.42  -1.50  -611.616389    35     1      
iter:  10  09:55:16  -1.40  -1.67  -612.242046    36     1      
iter:  11  09:57:50  -1.64  -1.79  -617.049746    32     1      
iter:  12  10:00:10  -1.85  -1.62  -613.497284    31     1      
iter:  13  10:02:30  -1.95  -1.79  -612.863880    3      1      
iter:  14  10:04:50  -2.02  -1.95  -612.146553    3      1      
iter:  15  10:07:10  -2.20  -2.26  -612.193789    2      1      
iter:  16  10:09:29  -2.33  -2.26  -612.106288    2      1      
iter:  17  10:11:49  -2.49  -2.38  -612.269305    3      1      
iter:  18  10:14:09  -2.56  -2.25  -612.219303    3      1      
iter:  19  10:16:30  -2.87  -2.30  -612.075962    2      1      
iter:  20  10:18:51  -3.05  -2.50  -612.049398    2      1      
iter:  21  10:21:11  -3.16  -2.61  -612.039476    2      1      
iter:  22  10:23:31  -3.23  -2.67  -612.036671    3      1      
iter:  23  10:25:50  -3.36  -2.72  -612.029376    3      1      
iter:  24  10:28:11  -3.57  -2.76  -612.033057    2      1      
iter:  25  10:30:32  -3.74  -2.75  -612.035034    3      1      
iter:  26  10:32:53  -3.83  -2.73  -612.022591    2      1      
iter:  27  10:35:13  -3.86  -2.97  -612.021513    2      1      
iter:  28  10:37:32  -4.05  -3.05  -612.027401    2      1      
iter:  29  10:39:52  -4.45  -2.98  -612.022340    2      1      
iter:  30  10:42:12  -4.75  -3.13  -612.024293    2      1      
iter:  31  10:44:33  -4.62  -3.08  -612.024911    3      1      
iter:  32  10:46:52  -4.46  -3.04  -612.021328    2      1      
iter:  33  10:49:12  -4.69  -3.39  -612.020886    2      1      
iter:  34  10:51:31  -4.99  -3.45  -612.021624    2      1      
iter:  35  10:53:51  -5.02  -3.40  -612.021819    2      1      
iter:  36  10:56:11  -5.17  -3.33  -612.020840    2      1      
iter:  37  10:58:31  -5.23  -3.62  -612.020621    2      1      
iter:  38  11:00:51  -5.52  -3.52  -612.020401    2      1      
iter:  39  11:03:11  -5.72  -3.85  -612.020258    2      1      
iter:  40  11:05:30  -5.93  -3.92  -612.020351    2      1      
iter:  41  11:07:50  -5.91  -3.93  -612.020280    2      1      
iter:  42  11:10:09  -6.18  -3.73  -612.020272    2      1      
iter:  43  11:12:28  -6.35  -4.04  -612.020184    2      1      
iter:  44  11:14:47  -6.56  -4.07  -612.020238    2      1      
iter:  45  11:17:07  -6.33  -4.15  -612.020147    2      1      
iter:  46  11:19:27  -6.54  -4.35  -612.020189    2      1      
iter:  47  11:21:48  -6.86  -4.58  -612.020155    2      1      
iter:  48  11:24:08  -7.23  -4.40  -612.020211    2      1      
iter:  49  11:26:28  -7.28  -4.52  -612.020169    2      1      
iter:  50  11:28:47  -7.54  -4.65  -612.020181    2      1      

Converged after 50 iterations.

Dipole moment: (-55.730085, -35.054479, -0.075899) |e|*Ang

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

Kinetic:       +580.717609
Potential:     -669.727069
External:        +0.000000
XC:            -549.397237
Entropy (-ST):   -1.673850
Local:          +27.223442
--------------------------
Free energy:   -612.857106
Extrapolated:  -612.020181

Fermi level: -5.23093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27727    0.13640
  0   310     -5.26141    0.12791
  0   311     -5.26137    0.12789
  0   312     -5.22861    0.10982

  1   309     -5.44399    0.39726
  1   310     -5.40114    0.37592
  1   311     -5.35099    0.34161
  1   312     -5.32550    0.32011



Forces in eV/Ang:
  0 O    -0.00000    0.00763    0.08703
  1 Re   -0.00000    0.10559   -2.93123
  2 Re    0.00000   -0.02504    1.93969
  3 O     3.38165    0.00138   -0.48847
  4 O    -3.38165    0.00138   -0.48847
  5 O     0.00000   -0.12532    3.46494
  6 O    -0.00000    0.10269   -3.00863
  7 Re    0.00000   -0.04500   -0.25291
  8 Re   -0.00000    0.32872   -0.97221
  9 O     3.41534   -0.06542   -0.15628
 10 O    -3.41534   -0.06542   -0.15628
 11 O    -0.00000    0.20841    2.72789
 12 O     0.00000   -0.00118    0.03310
 13 Re    0.00000   -0.01022   -0.09954
 14 Re    0.00000    0.00052    0.00980
 15 O     0.00250   -0.00622   -0.00165
 16 O    -0.00250   -0.00622   -0.00165
 17 O     0.00000   -0.33280   -0.09600
 18 O     0.00000    0.00142   -0.00998
 19 Re    0.00000   -0.01143    0.02572
 20 Re   -0.00000    1.02684   -0.14521
 21 O     0.01467    0.05721    0.09521
 22 O    -0.01467    0.05721    0.09521
 23 O     0.00000   -0.00892    0.01064
 24 O    -0.00000    0.01258    0.10697
 25 Re    0.00000   -0.01393   -2.98738
 26 Re    0.00000   -0.00316    2.04631
 27 O     3.38634   -0.04308   -0.45028
 28 O    -3.38634   -0.04308   -0.45028
 29 O    -0.00000    0.06178    3.45887
 30 O     0.00000   -0.02951   -3.05205
 31 Re    0.00000   -0.03937   -0.21510
 32 Re    0.00000   -0.21606   -1.09544
 33 O     3.57443   -0.04020   -0.26283
 34 O    -3.57443   -0.04020   -0.26283
 35 O     0.00000   -0.05022    2.91348
 36 O     0.00000   -0.03976    0.03468
 37 Re    0.00000   -0.03938   -0.02394
 38 Re    0.00000   -0.00628    0.00223
 39 O    -0.00239   -0.01125   -0.00983
 40 O     0.00239   -0.01125   -0.00983
 41 O    -0.00000    0.08384    0.04852
 42 O    -0.00000    0.01977   -0.00045
 43 Re    0.00000   -0.03995   -0.00962
 44 Re   -0.00000    0.31306   -0.43477
 45 O     0.07416    0.19305   -0.03239
 46 O    -0.07416    0.19305   -0.03239
 47 O     0.00000   -0.02629    0.02584
 48 O     0.00000   -0.02614    0.11876
 49 Re    0.00000   -0.05738   -2.93905
 50 Re   -0.00000    0.02748    1.93794
 51 O     3.38098    0.04195   -0.45099
 52 O    -3.38098    0.04195   -0.45099
 53 O     0.00000   -0.00650    3.50067
 54 O     0.00000   -0.07020   -3.00157
 55 Re   -0.00000    0.06623   -0.15836
 56 Re   -0.00000    0.00481   -0.43958
 57 O     3.43400    0.08928   -0.14715
 58 O    -3.43400    0.08928   -0.14715
 59 O     0.00000   -0.11240    2.64334
 60 O     0.00000   -0.01917   -0.03026
 61 Re   -0.00000    0.01081    0.08689
 62 Re    0.00000   -0.00253   -0.01227
 63 O     0.00710   -0.00129   -0.01480
 64 O    -0.00710   -0.00129   -0.01480
 65 O    -0.00000    0.08937    0.00157
 66 O     0.00000   -0.01225   -0.00755
 67 Re   -0.00000    0.02409    0.03898
 68 Re    0.00000   -0.06514    0.13473
 69 O     0.11196    0.11674   -0.16720
 70 O    -0.11196    0.11674   -0.16720
 71 O     0.00000   -0.03141   -0.04484
 72 N     0.00000   -1.16754    0.11988
 73 N     0.00000   -0.27620    0.24780
 74 O    -0.00000    0.25314    0.32466
 75 O     0.00000   -0.36661    0.01450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.613475   24.554350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.861970   25.667331    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.053454   26.836920    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.402403   24.425752    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:01  -4.35   +inf  -612.084269    3      1      
iter:   2  12:02:23  -2.83  -2.63  -614.984958    3      1      
iter:   3  12:04:45  -3.15  -1.80  -612.027313    3      1      
iter:   4  12:07:08  -3.73  -3.10  -612.020514    3      1      
iter:   5  12:09:30  -4.34  -3.60  -612.019875    2      1      
iter:   6  12:11:50  -4.70  -4.10  -612.019615    2      1      
iter:   7  12:14:11  -5.04  -4.30  -612.019557    2      1      
iter:   8  12:16:33  -5.36  -4.48  -612.019609    2      1      
iter:   9  12:18:53  -5.85  -4.25  -612.019476    2      1      
iter:  10  12:21:14  -5.98  -4.01  -612.019473    2      1      
iter:  11  12:23:34  -6.31  -4.44  -612.019483    2      1      
iter:  12  12:25:55  -6.52  -4.48  -612.019454    2      1      
iter:  13  12:28:14  -6.64  -4.57  -612.019452    2      1      
iter:  14  12:30:24  -6.85  -4.68  -612.019464    2      1      
iter:  15  12:32:33  -7.21  -4.85  -612.019434    2      1      
iter:  16  12:34:44  -7.15  -4.57  -612.019467    2      1      
iter:  17  12:36:56  -7.37  -4.75  -612.019459    2      1      
iter:  18  12:39:07  -7.50  -5.04  -612.019449    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730077, -35.052603, -0.078563) |e|*Ang

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

Kinetic:       +580.856040
Potential:     -669.850125
External:        +0.000000
XC:            -549.379300
Entropy (-ST):   -1.673858
Local:          +27.190865
--------------------------
Free energy:   -612.856378
Extrapolated:  -612.019449

Fermi level: -5.23323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27940    0.13632
  0   310     -5.26396    0.12805
  0   311     -5.26348    0.12779
  0   312     -5.23122    0.11000

  1   309     -5.44603    0.39715
  1   310     -5.40330    0.37584
  1   311     -5.35345    0.34174
  1   312     -5.32780    0.32011



Forces in eV/Ang:
  0 O    -0.00000    0.00767    0.08860
  1 Re   -0.00000    0.10559   -2.93113
  2 Re    0.00000   -0.02497    1.93731
  3 O     3.38353    0.00138   -0.48883
  4 O    -3.38353    0.00138   -0.48883
  5 O     0.00000   -0.12539    3.46805
  6 O    -0.00000    0.10258   -3.00940
  7 Re    0.00000   -0.04498   -0.25193
  8 Re   -0.00000    0.32814   -0.97077
  9 O     3.41793   -0.06517   -0.15424
 10 O    -3.41793   -0.06517   -0.15424
 11 O    -0.00000    0.20810    2.72780
 12 O     0.00000   -0.00021    0.03495
 13 Re    0.00000   -0.00875   -0.09867
 14 Re    0.00000    0.00071    0.01070
 15 O     0.00127   -0.00544   -0.00093
 16 O    -0.00127   -0.00544   -0.00093
 17 O     0.00000   -0.33531   -0.09712
 18 O     0.00000    0.00112   -0.00996
 19 Re    0.00000   -0.01370    0.02328
 20 Re   -0.00000    1.02843   -0.14737
 21 O     0.01391    0.05671    0.09032
 22 O    -0.01391    0.05671    0.09032
 23 O     0.00000   -0.00955    0.00610
 24 O    -0.00000    0.01254    0.10855
 25 Re    0.00000   -0.01389   -2.98717
 26 Re    0.00000   -0.00325    2.04382
 27 O     3.38821   -0.04302   -0.45058
 28 O    -3.38821   -0.04302   -0.45058
 29 O    -0.00000    0.06177    3.46213
 30 O     0.00000   -0.02953   -3.05310
 31 Re    0.00000   -0.03934   -0.21447
 32 Re    0.00000   -0.21554   -1.09416
 33 O     3.57710   -0.04015   -0.26139
 34 O    -3.57710   -0.04015   -0.26139
 35 O     0.00000   -0.05026    2.91383
 36 O     0.00000   -0.04052    0.03741
 37 Re    0.00000   -0.03835   -0.02458
 38 Re    0.00000   -0.00659    0.00362
 39 O    -0.00289   -0.01102   -0.00758
 40 O     0.00289   -0.01102   -0.00758
 41 O    -0.00000    0.08387    0.04463
 42 O    -0.00000    0.01908   -0.00156
 43 Re    0.00000   -0.03937   -0.01320
 44 Re   -0.00000    0.31308   -0.43120
 45 O     0.07625    0.19485   -0.03602
 46 O    -0.07625    0.19485   -0.03602
 47 O     0.00000   -0.02647    0.02358
 48 O     0.00000   -0.02616    0.12022
 49 Re    0.00000   -0.05744   -2.93887
 50 Re   -0.00000    0.02750    1.93551
 51 O     3.38290    0.04189   -0.45133
 52 O    -3.38290    0.04189   -0.45133
 53 O     0.00000   -0.00645    3.50408
 54 O     0.00000   -0.07009   -3.00238
 55 Re   -0.00000    0.06621   -0.15760
 56 Re   -0.00000    0.00486   -0.43767
 57 O     3.43661    0.08900   -0.14531
 58 O    -3.43661    0.08900   -0.14531
 59 O     0.00000   -0.11217    2.64253
 60 O     0.00000   -0.01909   -0.03182
 61 Re   -0.00000    0.00821    0.08713
 62 Re    0.00000   -0.00236   -0.01192
 63 O     0.00622   -0.00233   -0.01343
 64 O    -0.00622   -0.00233   -0.01343
 65 O    -0.00000    0.09037    0.00294
 66 O     0.00000   -0.01114   -0.00557
 67 Re   -0.00000    0.02630    0.03618
 68 Re    0.00000   -0.06343    0.13322
 69 O     0.11445    0.11497   -0.16944
 70 O    -0.11445    0.11497   -0.16944
 71 O     0.00000   -0.03123   -0.05173
 72 N     0.00000   -1.15278    0.19958
 73 N     0.00000   -0.27363    0.26302
 74 O    -0.00000    0.23395    0.22197
 75 O     0.00000   -0.36776    0.01520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.615758   24.553242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.860282   25.668006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.052477   26.838441    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.402768   24.425829    ( 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  12:44:27  -4.22   +inf  -612.019377    3      1      
iter:   2  12:46:48  -4.51  -3.46  -612.028989    3      1      
iter:   3  12:49:08  -4.65  -3.02  -612.028010    3      1      
iter:   4  12:51:31  -5.08  -3.03  -612.017432    2      1      
iter:   5  12:53:51  -5.45  -3.96  -612.017235    2      1      
iter:   6  12:56:12  -5.60  -4.29  -612.017086    2      1      
iter:   7  12:58:32  -5.92  -4.34  -612.017086    2      1      
iter:   8  13:00:52  -6.14  -4.36  -612.017046    2      1      
iter:   9  13:03:12  -6.28  -4.25  -612.017767    2      1      
iter:  10  13:05:32  -6.33  -3.71  -612.017083    2      1      
iter:  11  13:07:52  -6.83  -4.49  -612.017068    2      1      
iter:  12  13:10:11  -7.32  -4.63  -612.017062    2      1      
iter:  13  13:12:31  -7.23  -4.76  -612.017085    2      1      
iter:  14  13:14:49  -7.17  -4.98  -612.017079    2      1      
iter:  15  13:16:59  -7.39  -5.21  -612.017120    2      1      
iter:  16  13:19:09  -7.80  -4.60  -612.017072    2      1      

Converged after 16 iterations.

Dipole moment: (-55.730093, -35.051455, -0.080544) |e|*Ang

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

Kinetic:       +580.629994
Potential:     -669.669368
External:        +0.000000
XC:            -549.331375
Entropy (-ST):   -1.673947
Local:          +27.190650
--------------------------
Free energy:   -612.854045
Extrapolated:  -612.017072

Fermi level: -5.23485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.28099    0.13630
  0   310     -5.26550    0.12801
  0   311     -5.26506    0.12776
  0   312     -5.23276    0.10995

  1   309     -5.44787    0.39725
  1   310     -5.40494    0.37585
  1   311     -5.35497    0.34166
  1   312     -5.32938    0.32008



Forces in eV/Ang:
  0 O    -0.00000    0.00764    0.08845
  1 Re   -0.00000    0.10560   -2.93030
  2 Re    0.00000   -0.02496    1.93880
  3 O     3.38411    0.00138   -0.48839
  4 O    -3.38411    0.00138   -0.48839
  5 O     0.00000   -0.12539    3.46917
  6 O    -0.00000    0.10255   -3.00726
  7 Re    0.00000   -0.04499   -0.25138
  8 Re   -0.00000    0.32818   -0.96966
  9 O     3.41763   -0.06520   -0.15402
 10 O    -3.41763   -0.06520   -0.15402
 11 O    -0.00000    0.20806    2.72814
 12 O     0.00000   -0.00005    0.03500
 13 Re    0.00000   -0.00808   -0.09964
 14 Re    0.00000    0.00105    0.01045
 15 O     0.00141   -0.00542   -0.00140
 16 O    -0.00141   -0.00542   -0.00140
 17 O     0.00000   -0.33717   -0.10027
 18 O     0.00000    0.00131   -0.01017
 19 Re    0.00000   -0.01368    0.02364
 20 Re   -0.00000    1.03222   -0.14776
 21 O     0.01457    0.05664    0.09034
 22 O    -0.01457    0.05664    0.09034
 23 O     0.00000   -0.00953    0.00549
 24 O    -0.00000    0.01256    0.10840
 25 Re    0.00000   -0.01391   -2.98633
 26 Re    0.00000   -0.00324    2.04529
 27 O     3.38878   -0.04300   -0.45017
 28 O    -3.38878   -0.04300   -0.45017
 29 O    -0.00000    0.06180    3.46321
 30 O     0.00000   -0.02953   -3.05102
 31 Re    0.00000   -0.03934   -0.21387
 32 Re    0.00000   -0.21547   -1.09310
 33 O     3.57693   -0.04015   -0.26121
 34 O    -3.57693   -0.04015   -0.26121
 35 O     0.00000   -0.05022    2.91421
 36 O     0.00000   -0.04071    0.03772
 37 Re    0.00000   -0.03851   -0.02467
 38 Re    0.00000   -0.00659    0.00354
 39 O    -0.00291   -0.01115   -0.00817
 40 O     0.00291   -0.01115   -0.00817
 41 O    -0.00000    0.08417    0.04508
 42 O    -0.00000    0.01919   -0.00198
 43 Re    0.00000   -0.03879   -0.01320
 44 Re   -0.00000    0.31548   -0.42479
 45 O     0.07776    0.19652   -0.03869
 46 O    -0.07776    0.19652   -0.03869
 47 O     0.00000   -0.02647    0.02336
 48 O     0.00000   -0.02615    0.12009
 49 Re    0.00000   -0.05741   -2.93803
 50 Re   -0.00000    0.02748    1.93699
 51 O     3.38347    0.04188   -0.45090
 52 O    -3.38347    0.04188   -0.45090
 53 O     0.00000   -0.00650    3.50516
 54 O     0.00000   -0.07005   -3.00026
 55 Re   -0.00000    0.06620   -0.15705
 56 Re   -0.00000    0.00485   -0.43639
 57 O     3.43633    0.08901   -0.14511
 58 O    -3.43633    0.08901   -0.14511
 59 O     0.00000   -0.11214    2.64290
 60 O     0.00000   -0.01927   -0.03209
 61 Re    0.00000    0.00789    0.08685
 62 Re    0.00000   -0.00260   -0.01215
 63 O     0.00631   -0.00228   -0.01397
 64 O    -0.00631   -0.00228   -0.01397
 65 O    -0.00000    0.09087    0.00323
 66 O     0.00000   -0.01134   -0.00577
 67 Re   -0.00000    0.02601    0.03615
 68 Re    0.00000   -0.06360    0.13423
 69 O     0.11499    0.11519   -0.17023
 70 O    -0.11499    0.11519   -0.17023
 71 O     0.00000   -0.03149   -0.05195
 72 N     0.00000   -1.14842    0.30443
 73 N     0.00000   -0.27094    0.23319
 74 O    -0.00000    0.22199    0.14839
 75 O     0.00000   -0.37013    0.00726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.619598   24.553579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.857367   25.668879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.050497   26.839221    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.403287   24.425810    ( 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  13:24:27  -3.91   +inf  -612.021671    3      1      
iter:   2  13:26:49  -3.86  -3.05  -612.082156    3      1      
iter:   3  13:29:10  -4.05  -2.59  -612.050438    3      1      
iter:   4  13:31:32  -4.56  -2.75  -612.013225    3      1      
iter:   5  13:33:52  -5.13  -4.31  -612.013187    2      1      
iter:   6  13:36:13  -5.39  -4.53  -612.013158    2      1      
iter:   7  13:38:33  -5.59  -4.55  -612.013141    2      1      
iter:   8  13:40:53  -5.96  -4.58  -612.013165    2      1      
iter:   9  13:43:13  -6.33  -4.60  -612.013129    2      1      
iter:  10  13:45:34  -6.55  -4.66  -612.013139    2      1      
iter:  11  13:47:55  -6.77  -4.91  -612.013163    2      1      
iter:  12  13:50:15  -6.83  -4.63  -612.013094    2      1      
iter:  13  13:52:35  -7.16  -4.35  -612.013118    2      1      
iter:  14  13:54:55  -7.45  -5.07  -612.013127    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730098, -35.053138, -0.078819) |e|*Ang

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

Kinetic:       +580.700287
Potential:     -669.718974
External:        +0.000000
XC:            -549.349885
Entropy (-ST):   -1.673984
Local:          +27.192437
--------------------------
Free energy:   -612.850119
Extrapolated:  -612.013127

Fermi level: -5.23347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27966    0.13632
  0   310     -5.26419    0.12805
  0   311     -5.26377    0.12782
  0   312     -5.23144    0.10998

  1   309     -5.44636    0.39719
  1   310     -5.40359    0.37586
  1   311     -5.35338    0.34150
  1   312     -5.32798    0.32005



Forces in eV/Ang:
  0 O    -0.00000    0.00770    0.08845
  1 Re   -0.00000    0.10576   -2.93085
  2 Re    0.00000   -0.02496    1.93696
  3 O     3.38394    0.00138   -0.48910
  4 O    -3.38394    0.00138   -0.48910
  5 O     0.00000   -0.12548    3.46789
  6 O    -0.00000    0.10262   -3.00924
  7 Re    0.00000   -0.04501   -0.25168
  8 Re   -0.00000    0.32826   -0.97083
  9 O     3.41796   -0.06513   -0.15457
 10 O    -3.41796   -0.06513   -0.15457
 11 O    -0.00000    0.20810    2.72847
 12 O     0.00000   -0.00003    0.03602
 13 Re    0.00000   -0.00817   -0.10015
 14 Re    0.00000    0.00114    0.01103
 15 O     0.00150   -0.00539   -0.00142
 16 O    -0.00150   -0.00539   -0.00142
 17 O     0.00000   -0.34026   -0.09958
 18 O     0.00000    0.00102   -0.00974
 19 Re    0.00000   -0.01360    0.02380
 20 Re   -0.00000    1.03343   -0.14495
 21 O     0.01509    0.05769    0.09434
 22 O    -0.01509    0.05769    0.09434
 23 O     0.00000   -0.00947    0.00678
 24 O    -0.00000    0.01258    0.10844
 25 Re    0.00000   -0.01400   -2.98682
 26 Re    0.00000   -0.00323    2.04349
 27 O     3.38862   -0.04301   -0.45084
 28 O    -3.38862   -0.04301   -0.45084
 29 O    -0.00000    0.06182    3.46189
 30 O     0.00000   -0.02959   -3.05290
 31 Re    0.00000   -0.03934   -0.21426
 32 Re    0.00000   -0.21550   -1.09432
 33 O     3.57716   -0.04017   -0.26171
 34 O    -3.57716   -0.04017   -0.26171
 35 O     0.00000   -0.05020    2.91447
 36 O     0.00000   -0.04094    0.03886
 37 Re    0.00000   -0.03833   -0.02505
 38 Re    0.00000   -0.00655    0.00434
 39 O    -0.00279   -0.01113   -0.00807
 40 O     0.00279   -0.01113   -0.00807
 41 O    -0.00000    0.08486    0.04533
 42 O    -0.00000    0.01958   -0.00166
 43 Re    0.00000   -0.03927   -0.01240
 44 Re   -0.00000    0.32008   -0.42227
 45 O     0.07676    0.19669   -0.03720
 46 O    -0.07676    0.19669   -0.03720
 47 O     0.00000   -0.02678    0.02436
 48 O     0.00000   -0.02624    0.12017
 49 Re    0.00000   -0.05744   -2.93858
 50 Re   -0.00000    0.02748    1.93515
 51 O     3.38331    0.04188   -0.45160
 52 O    -3.38331    0.04188   -0.45160
 53 O     0.00000   -0.00647    3.50371
 54 O     0.00000   -0.07006   -3.00223
 55 Re   -0.00000    0.06620   -0.15739
 56 Re   -0.00000    0.00482   -0.43722
 57 O     3.43664    0.08893   -0.14563
 58 O    -3.43664    0.08893   -0.14563
 59 O     0.00000   -0.11216    2.64319
 60 O     0.00000   -0.01930   -0.03216
 61 Re    0.00000    0.00796    0.08709
 62 Re    0.00000   -0.00271   -0.01141
 63 O     0.00633   -0.00233   -0.01397
 64 O    -0.00633   -0.00233   -0.01397
 65 O    -0.00000    0.09153    0.00399
 66 O     0.00000   -0.01114   -0.00561
 67 Re   -0.00000    0.02598    0.03711
 68 Re    0.00000   -0.06246    0.13817
 69 O     0.11506    0.11596   -0.16960
 70 O    -0.11506    0.11596   -0.16960
 71 O     0.00000   -0.03146   -0.05086
 72 N     0.00000   -1.21481    0.18699
 73 N     0.00000   -0.22017    0.33126
 74 O    -0.00000    0.22946    0.13733
 75 O     0.00000   -0.37243    0.00520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.622844   24.554039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.855429   25.670465    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.048372   26.838405    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.403882   24.425593    ( 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  14:11:00  -4.02   +inf  -612.011336    3      1      
iter:   2  14:13:22  -4.52  -3.57  -612.018404    3      1      
iter:   3  14:15:43  -4.68  -3.09  -612.016923    2      1      
iter:   4  14:18:04  -4.96  -3.05  -612.010291    2      1      
iter:   5  14:20:26  -5.17  -3.64  -612.009379    3      1      
iter:   6  14:22:46  -5.38  -4.07  -612.009264    2      1      
iter:   7  14:25:07  -5.90  -4.31  -612.009242    2      1      
iter:   8  14:27:27  -6.12  -4.30  -612.009320    2      1      
iter:   9  14:29:47  -6.12  -4.11  -612.009549    2      1      
iter:  10  14:32:08  -6.13  -3.59  -612.009219    2      1      
iter:  11  14:34:29  -6.47  -4.28  -612.009198    2      1      
iter:  12  14:36:51  -6.82  -4.54  -612.009193    2      1      
iter:  13  14:39:13  -6.63  -4.71  -612.009167    2      1      
iter:  14  14:41:36  -6.67  -4.77  -612.009175    2      1      
iter:  15  14:43:58  -7.01  -5.02  -612.009121    2      1      
iter:  16  14:46:08  -7.36  -4.28  -612.009178    2      1      
iter:  17  14:48:19  -7.59  -4.74  -612.009181    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730029, -35.056348, -0.070929) |e|*Ang

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

Kinetic:       +580.965260
Potential:     -669.926638
External:        +0.000000
XC:            -549.406106
Entropy (-ST):   -1.674001
Local:          +27.195303
--------------------------
Free energy:   -612.846181
Extrapolated:  -612.009181

Fermi level: -5.22627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27225    0.13622
  0   310     -5.25727    0.12820
  0   311     -5.25636    0.12770
  0   312     -5.22458    0.11017

  1   309     -5.43889    0.39707
  1   310     -5.39628    0.37580
  1   311     -5.34620    0.34151
  1   312     -5.32074    0.32002



Forces in eV/Ang:
  0 O    -0.00000    0.00765    0.08826
  1 Re   -0.00000    0.10568   -2.93115
  2 Re    0.00000   -0.02494    1.93515
  3 O     3.38332    0.00138   -0.48943
  4 O    -3.38332    0.00138   -0.48943
  5 O     0.00000   -0.12536    3.46818
  6 O    -0.00000    0.10251   -3.01072
  7 Re    0.00000   -0.04502   -0.25282
  8 Re   -0.00000    0.32809   -0.97126
  9 O     3.41797   -0.06519   -0.15469
 10 O    -3.41797   -0.06519   -0.15469
 11 O    -0.00000    0.20816    2.72747
 12 O     0.00000   -0.00001    0.03558
 13 Re    0.00000   -0.00879   -0.10123
 14 Re    0.00000    0.00086    0.01008
 15 O     0.00140   -0.00533   -0.00184
 16 O    -0.00140   -0.00533   -0.00184
 17 O     0.00000   -0.34340   -0.09672
 18 O     0.00000    0.00126   -0.01097
 19 Re    0.00000   -0.01313    0.02271
 20 Re   -0.00000    1.03835   -0.15473
 21 O     0.01567    0.05864    0.09589
 22 O    -0.01567    0.05864    0.09589
 23 O     0.00000   -0.01007    0.00930
 24 O    -0.00000    0.01256    0.10825
 25 Re    0.00000   -0.01401   -2.98711
 26 Re    0.00000   -0.00324    2.04171
 27 O     3.38801   -0.04301   -0.45118
 28 O    -3.38801   -0.04301   -0.45118
 29 O    -0.00000    0.06173    3.46209
 30 O     0.00000   -0.02957   -3.05433
 31 Re    0.00000   -0.03940   -0.21534
 32 Re    0.00000   -0.21525   -1.09476
 33 O     3.57718   -0.04018   -0.26183
 34 O    -3.57718   -0.04018   -0.26183
 35 O     0.00000   -0.05019    2.91328
 36 O     0.00000   -0.04142    0.03852
 37 Re    0.00000   -0.03804   -0.02678
 38 Re    0.00000   -0.00661    0.00331
 39 O    -0.00288   -0.01112   -0.00821
 40 O     0.00288   -0.01112   -0.00821
 41 O    -0.00000    0.08528    0.04607
 42 O    -0.00000    0.01967   -0.00153
 43 Re    0.00000   -0.03871   -0.01666
 44 Re   -0.00000    0.32172   -0.43326
 45 O     0.07570    0.19677   -0.03746
 46 O    -0.07570    0.19677   -0.03746
 47 O     0.00000   -0.02625    0.02565
 48 O     0.00000   -0.02620    0.11992
 49 Re    0.00000   -0.05731   -2.93888
 50 Re   -0.00000    0.02748    1.93335
 51 O     3.38270    0.04188   -0.45193
 52 O    -3.38270    0.04188   -0.45193
 53 O     0.00000   -0.00657    3.50420
 54 O     0.00000   -0.06999   -3.00366
 55 Re   -0.00000    0.06625   -0.15843
 56 Re   -0.00000    0.00481   -0.43723
 57 O     3.43668    0.08894   -0.14574
 58 O    -3.43668    0.08894   -0.14574
 59 O     0.00000   -0.11221    2.64214
 60 O     0.00000   -0.01946   -0.03314
 61 Re   -0.00000    0.00847    0.08651
 62 Re    0.00000   -0.00235   -0.01232
 63 O     0.00628   -0.00237   -0.01416
 64 O    -0.00628   -0.00237   -0.01416
 65 O    -0.00000    0.09117    0.00151
 66 O     0.00000   -0.01163   -0.00660
 67 Re   -0.00000    0.02543    0.03533
 68 Re    0.00000   -0.06023    0.13919
 69 O     0.11550    0.11611   -0.17021
 70 O    -0.11550    0.11611   -0.17021
 71 O     0.00000   -0.03154   -0.04893
 72 N     0.00000   -1.23634    0.18837
 73 N     0.00000   -0.24899    0.12731
 74 O    -0.00000    0.25879    0.33222
 75 O     0.00000   -0.37185    0.01507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.624915   24.554330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.854461   25.669793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.046878   26.838820    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.404541   24.425399    ( 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  14:55:59  -4.25   +inf  -612.064843    3      1      
iter:   2  14:58:19  -2.82  -2.62  -615.104676    3      1      
iter:   3  15:00:40  -3.16  -1.80  -612.008702    3      1      
iter:   4  15:03:02  -3.86  -3.40  -612.007071    2      1      
iter:   5  15:05:23  -4.34  -3.66  -612.006682    2      1      
iter:   6  15:07:44  -4.72  -3.95  -612.006563    2      1      
iter:   7  15:10:04  -4.97  -4.11  -612.006246    2      1      
iter:   8  15:12:26  -5.22  -4.44  -612.006166    2      1      
iter:   9  15:14:46  -5.79  -4.20  -612.006387    2      1      
iter:  10  15:17:06  -5.88  -4.05  -612.006205    2      1      
iter:  11  15:19:28  -6.19  -4.45  -612.006218    2      1      
iter:  12  15:21:48  -6.39  -4.42  -612.006223    2      1      
iter:  13  15:24:08  -6.50  -4.56  -612.006179    2      1      
iter:  14  15:26:30  -6.68  -4.72  -612.006153    2      1      
iter:  15  15:28:48  -7.04  -4.79  -612.006207    2      1      
iter:  16  15:30:59  -7.07  -4.50  -612.006145    2      1      
iter:  17  15:33:09  -7.30  -4.78  -612.006159    2      1      
iter:  18  15:35:20  -7.35  -4.81  -612.006157    2      1      
iter:  19  15:37:30  -7.40  -5.15  -612.006147    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730061, -35.056794, -0.073206) |e|*Ang

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

Kinetic:       +581.112355
Potential:     -670.045130
External:        +0.000000
XC:            -549.427060
Entropy (-ST):   -1.674032
Local:          +27.190705
--------------------------
Free energy:   -612.843163
Extrapolated:  -612.006147

Fermi level: -5.22818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27432    0.13630
  0   310     -5.25895    0.12807
  0   311     -5.25845    0.12780
  0   312     -5.22620    0.11001

  1   309     -5.44104    0.39718
  1   310     -5.39835    0.37589
  1   311     -5.34784    0.34130
  1   312     -5.32261    0.31999



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.08801
  1 Re   -0.00000    0.10583   -2.93104
  2 Re    0.00000   -0.02498    1.93795
  3 O     3.38384    0.00138   -0.48927
  4 O    -3.38384    0.00138   -0.48927
  5 O     0.00000   -0.12535    3.46860
  6 O    -0.00000    0.10261   -3.00849
  7 Re    0.00000   -0.04506   -0.25225
  8 Re   -0.00000    0.32831   -0.97091
  9 O     3.41795   -0.06516   -0.15468
 10 O    -3.41795   -0.06516   -0.15468
 11 O    -0.00000    0.20799    2.72841
 12 O     0.00000    0.00015    0.03687
 13 Re    0.00000   -0.00872   -0.10062
 14 Re    0.00000    0.00105    0.01145
 15 O     0.00142   -0.00543   -0.00167
 16 O    -0.00142   -0.00543   -0.00167
 17 O     0.00000   -0.34513   -0.09674
 18 O     0.00000    0.00092   -0.01004
 19 Re    0.00000   -0.01361    0.02090
 20 Re   -0.00000    1.04101   -0.15588
 21 O     0.01620    0.05943    0.09593
 22 O    -0.01620    0.05943    0.09593
 23 O     0.00000   -0.00972    0.00911
 24 O    -0.00000    0.01258    0.10801
 25 Re    0.00000   -0.01404   -2.98693
 26 Re    0.00000   -0.00321    2.04453
 27 O     3.38851   -0.04302   -0.45100
 28 O    -3.38851   -0.04302   -0.45100
 29 O    -0.00000    0.06176    3.46249
 30 O     0.00000   -0.02963   -3.05210
 31 Re    0.00000   -0.03935   -0.21478
 32 Re    0.00000   -0.21545   -1.09448
 33 O     3.57718   -0.04017   -0.26184
 34 O    -3.57718   -0.04017   -0.26184
 35 O     0.00000   -0.05016    2.91445
 36 O     0.00000   -0.04152    0.03969
 37 Re    0.00000   -0.03801   -0.02599
 38 Re    0.00000   -0.00652    0.00441
 39 O    -0.00281   -0.01109   -0.00819
 40 O     0.00281   -0.01109   -0.00819
 41 O    -0.00000    0.08575    0.04589
 42 O    -0.00000    0.01968   -0.00118
 43 Re    0.00000   -0.03927   -0.01593
 44 Re   -0.00000    0.32227   -0.43666
 45 O     0.07484    0.19646   -0.03647
 46 O    -0.07484    0.19646   -0.03647
 47 O     0.00000   -0.02661    0.02498
 48 O     0.00000   -0.02619    0.11976
 49 Re    0.00000   -0.05741   -2.93876
 50 Re   -0.00000    0.02749    1.93616
 51 O     3.38320    0.04188   -0.45176
 52 O    -3.38320    0.04188   -0.45176
 53 O     0.00000   -0.00663    3.50452
 54 O     0.00000   -0.06999   -3.00140
 55 Re   -0.00000    0.06622   -0.15791
 56 Re   -0.00000    0.00484   -0.43662
 57 O     3.43668    0.08889   -0.14576
 58 O    -3.43668    0.08889   -0.14576
 59 O     0.00000   -0.11205    2.64323
 60 O     0.00000   -0.01941   -0.03255
 61 Re   -0.00000    0.00844    0.08746
 62 Re    0.00000   -0.00262   -0.01118
 63 O     0.00641   -0.00235   -0.01419
 64 O    -0.00641   -0.00235   -0.01419
 65 O    -0.00000    0.09242    0.00375
 66 O     0.00000   -0.01113   -0.00594
 67 Re   -0.00000    0.02580    0.03573
 68 Re    0.00000   -0.06111    0.13733
 69 O     0.11539    0.11688   -0.17075
 70 O    -0.11539    0.11688   -0.17075
 71 O     0.00000   -0.03168   -0.04972
 72 N     0.00000   -1.28518   -0.02040
 73 N     0.00000   -0.20538    0.38127
 74 O    -0.00000    0.24290    0.24135
 75 O     0.00000   -0.37720    0.02033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.632345   24.551294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.851704   25.670975    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.040914   26.839437    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.407189   24.424882    ( 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  15:42:48  -3.45   +inf  -612.018965    3      1      
iter:   2  15:45:10  -3.24  -2.86  -613.029705    3      1      
iter:   3  15:47:31  -3.55  -2.02  -612.000031    3      1      
iter:   4  15:49:50  -4.12  -3.17  -611.995573    3      1      
iter:   5  15:52:11  -4.64  -3.90  -611.995304    2      1      
iter:   6  15:54:31  -4.81  -4.06  -611.995019    2      1      
iter:   7  15:56:52  -5.17  -4.23  -611.995105    2      1      
iter:   8  15:59:13  -5.40  -4.31  -611.995275    2      1      
iter:   9  16:01:34  -5.97  -4.06  -611.995084    2      1      
iter:  10  16:03:55  -6.07  -3.98  -611.995102    2      1      
iter:  11  16:06:15  -6.26  -4.30  -611.995125    2      1      
iter:  12  16:08:36  -6.38  -4.39  -611.995093    2      1      
iter:  13  16:10:58  -6.47  -4.68  -611.995100    2      1      
iter:  14  16:13:18  -6.71  -4.72  -611.995148    2      1      
iter:  15  16:15:39  -7.13  -4.43  -611.995046    2      1      
iter:  16  16:18:01  -7.06  -4.26  -611.995100    2      1      
iter:  17  16:20:22  -7.35  -4.78  -611.995100    2      1      
iter:  18  16:22:40  -7.41  -4.95  -611.995093    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730016, -35.056449, -0.069739) |e|*Ang

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

Kinetic:       +581.057079
Potential:     -669.997783
External:        +0.000000
XC:            -549.407483
Entropy (-ST):   -1.674130
Local:          +27.190159
--------------------------
Free energy:   -612.832158
Extrapolated:  -611.995093

Fermi level: -5.22501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27099    0.13622
  0   310     -5.25606    0.12823
  0   311     -5.25514    0.12772
  0   312     -5.22335    0.11019

  1   309     -5.43771    0.39711
  1   310     -5.39508    0.37584
  1   311     -5.34458    0.34123
  1   312     -5.31941    0.31996



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.08802
  1 Re   -0.00000    0.10578   -2.93097
  2 Re    0.00000   -0.02497    1.93635
  3 O     3.38365    0.00138   -0.48921
  4 O    -3.38365    0.00138   -0.48921
  5 O     0.00000   -0.12545    3.46833
  6 O    -0.00000    0.10262   -3.00948
  7 Re    0.00000   -0.04508   -0.25190
  8 Re   -0.00000    0.32847   -0.97104
  9 O     3.41796   -0.06514   -0.15424
 10 O    -3.41796   -0.06514   -0.15424
 11 O    -0.00000    0.20815    2.72756
 12 O     0.00000    0.00018    0.03616
 13 Re    0.00000   -0.00890   -0.10213
 14 Re    0.00000    0.00097    0.01137
 15 O     0.00145   -0.00545   -0.00116
 16 O    -0.00145   -0.00545   -0.00116
 17 O     0.00000   -0.35174   -0.10133
 18 O     0.00000    0.00117   -0.01008
 19 Re    0.00000   -0.01303    0.02022
 20 Re   -0.00000    1.04827   -0.17799
 21 O     0.01690    0.05998    0.09555
 22 O    -0.01690    0.05998    0.09555
 23 O     0.00000   -0.01008    0.00962
 24 O    -0.00000    0.01254    0.10801
 25 Re    0.00000   -0.01402   -2.98682
 26 Re    0.00000   -0.00321    2.04294
 27 O     3.38834   -0.04303   -0.45095
 28 O    -3.38834   -0.04303   -0.45095
 29 O    -0.00000    0.06169    3.46223
 30 O     0.00000   -0.02961   -3.05308
 31 Re    0.00000   -0.03938   -0.21450
 32 Re    0.00000   -0.21515   -1.09477
 33 O     3.57727   -0.04025   -0.26135
 34 O    -3.57727   -0.04025   -0.26135
 35 O     0.00000   -0.05019    2.91370
 36 O     0.00000   -0.04210    0.03939
 37 Re    0.00000   -0.03897   -0.02698
 38 Re    0.00000   -0.00669    0.00360
 39 O    -0.00294   -0.01109   -0.00744
 40 O     0.00294   -0.01109   -0.00744
 41 O    -0.00000    0.08698    0.04777
 42 O    -0.00000    0.01969   -0.00111
 43 Re    0.00000   -0.03988   -0.01830
 44 Re   -0.00000    0.32805   -0.44623
 45 O     0.07714    0.20149   -0.04341
 46 O    -0.07714    0.20149   -0.04341
 47 O     0.00000   -0.02643    0.02531
 48 O     0.00000   -0.02619    0.11970
 49 Re    0.00000   -0.05734   -2.93869
 50 Re   -0.00000    0.02750    1.93455
 51 O     3.38302    0.04189   -0.45171
 52 O    -3.38302    0.04189   -0.45171
 53 O     0.00000   -0.00659    3.50419
 54 O     0.00000   -0.07002   -3.00246
 55 Re   -0.00000    0.06622   -0.15753
 56 Re   -0.00000    0.00456   -0.43626
 57 O     3.43683    0.08887   -0.14528
 58 O    -3.43683    0.08887   -0.14528
 59 O     0.00000   -0.11212    2.64256
 60 O     0.00000   -0.01985   -0.03407
 61 Re   -0.00000    0.00935    0.08828
 62 Re    0.00000   -0.00232   -0.01144
 63 O     0.00638   -0.00232   -0.01359
 64 O    -0.00638   -0.00232   -0.01359
 65 O    -0.00000    0.09397    0.00390
 66 O     0.00000   -0.01101   -0.00610
 67 Re   -0.00000    0.02599    0.03468
 68 Re    0.00000   -0.05867    0.13851
 69 O     0.11774    0.11901   -0.17470
 70 O    -0.11774    0.11901   -0.17470
 71 O     0.00000   -0.03224   -0.04871
 72 N     0.00000   -1.25015    0.28962
 73 N     0.00000   -0.25346    0.02184
 74 O    -0.00000    0.24315    0.36157
 75 O     0.00000   -0.39719    0.02725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.636523   24.550696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.850206   25.669469    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.037322   26.840716    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.408663   24.424799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:28:00  -3.90   +inf  -611.993466    2      1      
iter:   2  16:30:20  -3.80  -3.15  -612.259790    3      1      
iter:   3  16:32:42  -4.08  -2.31  -611.989313    3      1      
iter:   4  16:35:02  -4.58  -3.87  -611.989377    2      1      
iter:   5  16:37:22  -4.85  -3.70  -611.988954    2      1      
iter:   6  16:39:43  -5.35  -3.90  -611.988804    2      1      
iter:   7  16:42:04  -5.87  -4.42  -611.988833    2      1      
iter:   8  16:44:24  -5.89  -4.49  -611.988786    2      1      
iter:   9  16:46:44  -6.38  -3.89  -611.989015    2      1      
iter:  10  16:49:05  -6.19  -3.99  -611.988857    2      1      
iter:  11  16:51:26  -6.45  -4.32  -611.988793    2      1      
iter:  12  16:53:46  -6.55  -4.59  -611.988801    2      1      
iter:  13  16:56:05  -6.83  -4.64  -611.988804    2      1      
iter:  14  16:58:26  -7.06  -4.84  -611.988760    2      1      
iter:  15  17:00:44  -7.65  -4.69  -611.988806    2      1      

Converged after 15 iterations.

Dipole moment: (-55.730070, -35.056071, -0.074532) |e|*Ang

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

Kinetic:       +581.104602
Potential:     -670.036994
External:        +0.000000
XC:            -549.406169
Entropy (-ST):   -1.674112
Local:          +27.186812
--------------------------
Free energy:   -612.825862
Extrapolated:  -611.988806

Fermi level: -5.22986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27580    0.13619
  0   310     -5.26108    0.12832
  0   311     -5.25996    0.12771
  0   312     -5.22838    0.11029

  1   309     -5.44238    0.39704
  1   310     -5.39985    0.37579
  1   311     -5.34943    0.34123
  1   312     -5.32427    0.31997



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.08861
  1 Re   -0.00000    0.10576   -2.93200
  2 Re    0.00000   -0.02495    1.93594
  3 O     3.38329    0.00138   -0.48955
  4 O    -3.38329    0.00138   -0.48955
  5 O     0.00000   -0.12538    3.46729
  6 O    -0.00000    0.10248   -3.01155
  7 Re    0.00000   -0.04510   -0.25326
  8 Re   -0.00000    0.32857   -0.97168
  9 O     3.41797   -0.06511   -0.15510
 10 O    -3.41797   -0.06511   -0.15510
 11 O    -0.00000    0.20812    2.72816
 12 O     0.00000    0.00026    0.03676
 13 Re    0.00000   -0.00888   -0.10368
 14 Re    0.00000    0.00105    0.01094
 15 O     0.00155   -0.00539   -0.00187
 16 O    -0.00155   -0.00539   -0.00187
 17 O     0.00000   -0.35615   -0.10618
 18 O     0.00000    0.00150   -0.00998
 19 Re    0.00000   -0.01336    0.02042
 20 Re   -0.00000    1.06133   -0.17482
 21 O     0.01783    0.06034    0.09803
 22 O    -0.01783    0.06034    0.09803
 23 O     0.00000   -0.01027    0.00931
 24 O    -0.00000    0.01257    0.10856
 25 Re    0.00000   -0.01404   -2.98788
 26 Re    0.00000   -0.00319    2.04254
 27 O     3.38796   -0.04302   -0.45129
 28 O    -3.38796   -0.04302   -0.45129
 29 O    -0.00000    0.06159    3.46118
 30 O     0.00000   -0.02966   -3.05513
 31 Re    0.00000   -0.03943   -0.21576
 32 Re    0.00000   -0.21496   -1.09542
 33 O     3.57730   -0.04029   -0.26218
 34 O    -3.57730   -0.04029   -0.26218
 35 O     0.00000   -0.05017    2.91419
 36 O     0.00000   -0.04247    0.04039
 37 Re    0.00000   -0.03955   -0.02773
 38 Re    0.00000   -0.00662    0.00402
 39 O    -0.00281   -0.01111   -0.00805
 40 O     0.00281   -0.01111   -0.00805
 41 O    -0.00000    0.08830    0.04867
 42 O    -0.00000    0.02015   -0.00112
 43 Re    0.00000   -0.03958   -0.01853
 44 Re   -0.00000    0.33410   -0.43997
 45 O     0.07773    0.20269   -0.04341
 46 O    -0.07773    0.20269   -0.04341
 47 O     0.00000   -0.02669    0.02497
 48 O     0.00000   -0.02624    0.12026
 49 Re    0.00000   -0.05725   -2.93974
 50 Re   -0.00000    0.02747    1.93416
 51 O     3.38266    0.04188   -0.45204
 52 O    -3.38266    0.04188   -0.45204
 53 O     0.00000   -0.00663    3.50330
 54 O     0.00000   -0.06985   -3.00447
 55 Re   -0.00000    0.06628   -0.15879
 56 Re   -0.00000    0.00439   -0.43630
 57 O     3.43688    0.08882   -0.14616
 58 O    -3.43688    0.08882   -0.14616
 59 O     0.00000   -0.11211    2.64317
 60 O     0.00000   -0.02012   -0.03405
 61 Re   -0.00000    0.00978    0.08849
 62 Re    0.00000   -0.00230   -0.01143
 63 O     0.00639   -0.00236   -0.01424
 64 O    -0.00639   -0.00236   -0.01424
 65 O    -0.00000    0.09415    0.00342
 66 O     0.00000   -0.01137   -0.00620
 67 Re   -0.00000    0.02585    0.03563
 68 Re    0.00000   -0.05910    0.14135
 69 O     0.11899    0.11993   -0.17627
 70 O    -0.11899    0.11993   -0.17627
 71 O     0.00000   -0.03230   -0.04937
 72 N     0.00000   -1.29371    0.03678
 73 N     0.00000   -0.17205    0.46207
 74 O    -0.00000    0.16847    0.15996
 75 O     0.00000   -0.39627    0.01536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.645051   24.549047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.848453   25.668577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.027880   26.841563    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.411944   24.424480    ( 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  17:16:38  -3.31   +inf  -612.023868    2      1      
iter:   2  17:18:58  -2.85  -2.67  -614.640869    3      1      
iter:   3  17:21:19  -3.16  -1.83  -611.979298    3      1      
iter:   4  17:23:40  -3.86  -3.22  -611.976300    3      1      
iter:   5  17:26:01  -4.32  -3.57  -611.975206    2      1      
iter:   6  17:28:21  -4.69  -4.05  -611.975197    2      1      
iter:   7  17:30:41  -4.96  -4.10  -611.974953    2      1      
iter:   8  17:33:01  -5.11  -4.33  -611.974788    2      1      
iter:   9  17:35:21  -5.67  -3.96  -611.975058    2      1      
iter:  10  17:37:41  -5.81  -3.98  -611.974904    2      1      
iter:  11  17:40:01  -5.99  -4.14  -611.974791    2      1      
iter:  12  17:42:20  -6.29  -4.37  -611.974862    2      1      
iter:  13  17:44:41  -6.45  -4.50  -611.974833    2      1      
iter:  14  17:47:01  -6.54  -4.61  -611.974811    2      1      
iter:  15  17:49:20  -6.88  -4.54  -611.974869    2      1      
iter:  16  17:51:41  -7.05  -4.62  -611.974846    2      1      
iter:  17  17:54:02  -7.13  -4.83  -611.974829    2      1      
iter:  18  17:56:19  -7.29  -4.49  -611.974865    2      1      
iter:  19  17:58:29  -7.51  -4.93  -611.974854    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730116, -35.056709, -0.075470) |e|*Ang

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

Kinetic:       +581.212857
Potential:     -670.111309
External:        +0.000000
XC:            -549.426728
Entropy (-ST):   -1.674235
Local:          +27.187444
--------------------------
Free energy:   -612.811972
Extrapolated:  -611.974854

Fermi level: -5.23037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27636    0.13622
  0   310     -5.26146    0.12825
  0   311     -5.26054    0.12775
  0   312     -5.22871    0.11019

  1   309     -5.44319    0.39716
  1   310     -5.40057    0.37591
  1   311     -5.34955    0.34092
  1   312     -5.32470    0.31990



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.08759
  1 Re   -0.00000    0.10589   -2.93112
  2 Re    0.00000   -0.02500    1.93742
  3 O     3.38384    0.00137   -0.48952
  4 O    -3.38384    0.00137   -0.48952
  5 O     0.00000   -0.12543    3.46870
  6 O    -0.00000    0.10266   -3.00842
  7 Re    0.00000   -0.04520   -0.25200
  8 Re   -0.00000    0.32914   -0.97093
  9 O     3.41783   -0.06512   -0.15478
 10 O    -3.41783   -0.06512   -0.15478
 11 O    -0.00000    0.20796    2.72808
 12 O     0.00000    0.00056    0.03759
 13 Re    0.00000   -0.00867   -0.10447
 14 Re    0.00000    0.00146    0.01234
 15 O     0.00171   -0.00553   -0.00165
 16 O    -0.00171   -0.00553   -0.00165
 17 O     0.00000   -0.36424   -0.11086
 18 O     0.00000    0.00105   -0.00966
 19 Re    0.00000   -0.01331    0.01862
 20 Re   -0.00000    1.07570   -0.18719
 21 O     0.02012    0.06184    0.09995
 22 O    -0.02012    0.06184    0.09995
 23 O     0.00000   -0.00992    0.01064
 24 O    -0.00000    0.01253    0.10757
 25 Re    0.00000   -0.01401   -2.98687
 26 Re    0.00000   -0.00317    2.04405
 27 O     3.38852   -0.04302   -0.45126
 28 O    -3.38852   -0.04302   -0.45126
 29 O    -0.00000    0.06153    3.46263
 30 O     0.00000   -0.02976   -3.05197
 31 Re    0.00000   -0.03937   -0.21461
 32 Re    0.00000   -0.21500   -1.09493
 33 O     3.57731   -0.04036   -0.26183
 34 O    -3.57731   -0.04036   -0.26183
 35 O     0.00000   -0.05010    2.91450
 36 O     0.00000   -0.04318    0.04148
 37 Re    0.00000   -0.04049   -0.02758
 38 Re    0.00000   -0.00651    0.00461
 39 O    -0.00289   -0.01107   -0.00790
 40 O     0.00289   -0.01107   -0.00790
 41 O    -0.00000    0.08961    0.04946
 42 O    -0.00000    0.02044   -0.00130
 43 Re    0.00000   -0.04033   -0.01800
 44 Re   -0.00000    0.34271   -0.43471
 45 O     0.07780    0.20558   -0.04357
 46 O    -0.07780    0.20558   -0.04357
 47 O     0.00000   -0.02724    0.02538
 48 O     0.00000   -0.02618    0.11929
 49 Re    0.00000   -0.05732   -2.93887
 50 Re   -0.00000    0.02751    1.93562
 51 O     3.38320    0.04187   -0.45203
 52 O    -3.38320    0.04187   -0.45203
 53 O     0.00000   -0.00667    3.50471
 54 O     0.00000   -0.06986   -3.00130
 55 Re   -0.00000    0.06621   -0.15752
 56 Re   -0.00000    0.00416   -0.43493
 57 O     3.43686    0.08878   -0.14577
 58 O    -3.43686    0.08878   -0.14577
 59 O     0.00000   -0.11196    2.64344
 60 O     0.00000   -0.02055   -0.03498
 61 Re   -0.00000    0.01050    0.09040
 62 Re    0.00000   -0.00270   -0.01055
 63 O     0.00649   -0.00233   -0.01424
 64 O    -0.00649   -0.00233   -0.01424
 65 O    -0.00000    0.09702    0.00519
 66 O     0.00000   -0.01072   -0.00627
 67 Re   -0.00000    0.02605    0.03655
 68 Re    0.00000   -0.05997    0.14256
 69 O     0.12104    0.12288   -0.17857
 70 O    -0.12104    0.12288   -0.17857
 71 O     0.00000   -0.03293   -0.04910
 72 N     0.00000   -1.39595   -0.02632
 73 N     0.00000   -0.13157    0.63121
 74 O    -0.00000    0.16180    0.11101
 75 O     0.00000   -0.41999    0.00015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.654656   24.546734    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.849575   25.667701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.014046   26.841882    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.416529   24.423767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:01  -3.09   +inf  -611.969493    2      1      
iter:   2  18:18:22  -3.34  -2.97  -612.585117    3      1      
iter:   3  18:20:43  -3.65  -2.12  -611.956869    3      1      
iter:   4  18:23:03  -4.23  -3.63  -611.956436    2      1      
iter:   5  18:25:24  -4.61  -3.79  -611.956203    2      1      
iter:   6  18:27:44  -4.85  -4.07  -611.956112    2      1      
iter:   7  18:30:04  -5.18  -4.21  -611.956227    2      1      
iter:   8  18:32:24  -5.68  -4.07  -611.956178    2      1      
iter:   9  18:34:44  -5.69  -3.76  -611.956181    2      1      
iter:  10  18:37:05  -5.91  -4.21  -611.956167    2      1      
iter:  11  18:39:26  -6.14  -4.30  -611.956101    2      1      
iter:  12  18:41:46  -6.56  -4.29  -611.956062    2      1      
iter:  13  18:44:06  -6.81  -4.54  -611.956098    2      1      
iter:  14  18:46:26  -7.03  -4.71  -611.956050    2      1      
iter:  15  18:48:46  -7.16  -4.49  -611.956077    2      1      
iter:  16  18:51:05  -7.32  -4.88  -611.956091    2      1      
iter:  17  18:53:25  -7.57  -4.82  -611.956057    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730123, -35.057141, -0.073006) |e|*Ang

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

Kinetic:       +581.417647
Potential:     -670.262058
External:        +0.000000
XC:            -549.462026
Entropy (-ST):   -1.674293
Local:          +27.187527
--------------------------
Free energy:   -612.793204
Extrapolated:  -611.956057

Fermi level: -5.22787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27399    0.13629
  0   310     -5.25890    0.12821
  0   311     -5.25820    0.12783
  0   312     -5.22611    0.11013

  1   309     -5.44086    0.39723
  1   310     -5.39825    0.37601
  1   311     -5.34673    0.34066
  1   312     -5.32221    0.31990



Forces in eV/Ang:
  0 O    -0.00000    0.00758    0.08755
  1 Re   -0.00000    0.10595   -2.93061
  2 Re    0.00000   -0.02503    1.93732
  3 O     3.38432    0.00137   -0.48910
  4 O    -3.38432    0.00137   -0.48910
  5 O     0.00000   -0.12570    3.46845
  6 O    -0.00000    0.10290   -3.00799
  7 Re    0.00000   -0.04527   -0.25140
  8 Re   -0.00000    0.32982   -0.97092
  9 O     3.41797   -0.06503   -0.15410
 10 O    -3.41797   -0.06503   -0.15410
 11 O    -0.00000    0.20807    2.72862
 12 O     0.00000    0.00039    0.03860
 13 Re    0.00000   -0.00926   -0.10615
 14 Re    0.00000    0.00176    0.01382
 15 O     0.00168   -0.00564   -0.00069
 16 O    -0.00168   -0.00564   -0.00069
 17 O     0.00000   -0.37420   -0.11555
 18 O     0.00000    0.00070   -0.00889
 19 Re    0.00000   -0.01311    0.01648
 20 Re   -0.00000    1.09702   -0.20620
 21 O     0.02155    0.06356    0.10238
 22 O    -0.02155    0.06356    0.10238
 23 O     0.00000   -0.00987    0.01133
 24 O    -0.00000    0.01246    0.10751
 25 Re    0.00000   -0.01392   -2.98618
 26 Re    0.00000   -0.00315    2.04392
 27 O     3.38901   -0.04305   -0.45083
 28 O    -3.38901   -0.04305   -0.45083
 29 O    -0.00000    0.06139    3.46250
 30 O     0.00000   -0.02978   -3.05151
 31 Re    0.00000   -0.03935   -0.21413
 32 Re    0.00000   -0.21489   -1.09544
 33 O     3.57758   -0.04051   -0.26107
 34 O    -3.57758   -0.04051   -0.26107
 35 O     0.00000   -0.05013    2.91528
 36 O     0.00000   -0.04395    0.04321
 37 Re    0.00000   -0.04132   -0.02813
 38 Re    0.00000   -0.00671    0.00515
 39 O    -0.00323   -0.01110   -0.00677
 40 O     0.00323   -0.01110   -0.00677
 41 O    -0.00000    0.09163    0.05161
 42 O    -0.00000    0.02070   -0.00166
 43 Re    0.00000   -0.04226   -0.01789
 44 Re   -0.00000    0.35245   -0.44291
 45 O     0.07909    0.20993   -0.04683
 46 O    -0.07909    0.20993   -0.04683
 47 O     0.00000   -0.02768    0.02614
 48 O     0.00000   -0.02619    0.11917
 49 Re    0.00000   -0.05736   -2.93838
 50 Re   -0.00000    0.02756    1.93557
 51 O     3.38370    0.04188   -0.45161
 52 O    -3.38370    0.04188   -0.45161
 53 O     0.00000   -0.00649    3.50398
 54 O     0.00000   -0.07004   -3.00102
 55 Re   -0.00000    0.06615   -0.15702
 56 Re   -0.00000    0.00367   -0.43462
 57 O     3.43718    0.08871   -0.14496
 58 O    -3.43718    0.08871   -0.14496
 59 O     0.00000   -0.11194    2.64429
 60 O     0.00000   -0.02061   -0.03616
 61 Re   -0.00000    0.01162    0.09279
 62 Re    0.00000   -0.00278   -0.00948
 63 O     0.00645   -0.00226   -0.01330
 64 O    -0.00645   -0.00226   -0.01330
 65 O    -0.00000    0.10008    0.00679
 66 O     0.00000   -0.00979   -0.00574
 67 Re   -0.00000    0.02681    0.03767
 68 Re    0.00000   -0.06026    0.14395
 69 O     0.12424    0.12659   -0.18290
 70 O    -0.12424    0.12659   -0.18290
 71 O     0.00000   -0.03392   -0.04890
 72 N     0.00000   -1.49328    0.00730
 73 N     0.00000   -0.19471    0.55351
 74 O    -0.00000    0.26919    0.15138
 75 O     0.00000   -0.43469   -0.00140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.648986   24.546999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.855104   25.667252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.015621   26.839908    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.415999   24.423774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:15  -3.42   +inf  -612.107201    3      1      
iter:   2  19:22:37  -2.45  -2.44  -618.594010    4      1      
iter:   3  19:24:59  -2.82  -1.63  -611.985951    3      1      
iter:   4  19:27:17  -3.37  -2.86  -611.965162    3      1      
iter:   5  19:29:37  -3.92  -3.27  -611.963469    2      1      
iter:   6  19:31:58  -4.24  -3.69  -611.962918    2      1      
iter:   7  19:34:18  -4.57  -3.97  -611.962857    2      1      
iter:   8  19:36:39  -4.89  -4.22  -611.962789    2      1      
iter:   9  19:38:59  -5.24  -4.28  -611.962764    2      1      
iter:  10  19:41:18  -5.56  -4.37  -611.962668    2      1      
iter:  11  19:43:37  -5.70  -4.39  -611.962919    2      1      
iter:  12  19:45:58  -6.04  -3.94  -611.962611    2      1      
iter:  13  19:48:17  -6.23  -4.08  -611.962649    2      1      
iter:  14  19:50:36  -6.49  -4.54  -611.962629    2      1      
iter:  15  19:52:57  -6.65  -4.66  -611.962653    2      1      
iter:  16  19:55:16  -6.91  -4.94  -611.962645    2      1      
iter:  17  19:57:34  -7.02  -4.92  -611.962675    2      1      
iter:  18  19:59:54  -7.38  -4.79  -611.962643    2      1      
iter:  19  20:02:11  -7.46  -4.79  -611.962666    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730060, -35.056237, -0.070063) |e|*Ang

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

Kinetic:       +581.432722
Potential:     -670.268027
External:        +0.000000
XC:            -549.478103
Entropy (-ST):   -1.674145
Local:          +27.187815
--------------------------
Free energy:   -612.799739
Extrapolated:  -611.962666

Fermi level: -5.22546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27145    0.13622
  0   310     -5.25674    0.12835
  0   311     -5.25561    0.12773
  0   312     -5.22402    0.11031

  1   309     -5.43812    0.39709
  1   310     -5.39557    0.37585
  1   311     -5.34483    0.34107
  1   312     -5.31992    0.32001



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.08831
  1 Re   -0.00000    0.10555   -2.93143
  2 Re    0.00000   -0.02501    1.93578
  3 O     3.38371    0.00137   -0.48960
  4 O    -3.38371    0.00137   -0.48960
  5 O     0.00000   -0.12568    3.46725
  6 O    -0.00000    0.10275   -3.01032
  7 Re    0.00000   -0.04523   -0.25260
  8 Re   -0.00000    0.32949   -0.97170
  9 O     3.41786   -0.06507   -0.15440
 10 O    -3.41786   -0.06507   -0.15440
 11 O    -0.00000    0.20814    2.72803
 12 O     0.00000    0.00040    0.03772
 13 Re    0.00000   -0.00954   -0.10611
 14 Re    0.00000    0.00122    0.01253
 15 O     0.00164   -0.00556   -0.00094
 16 O    -0.00164   -0.00556   -0.00094
 17 O     0.00000   -0.37112   -0.11482
 18 O     0.00000    0.00134   -0.00989
 19 Re    0.00000   -0.01292    0.01801
 20 Re   -0.00000    1.10314   -0.20693
 21 O     0.02024    0.06185    0.09932
 22 O    -0.02024    0.06185    0.09932
 23 O     0.00000   -0.01047    0.01117
 24 O    -0.00000    0.01241    0.10821
 25 Re    0.00000   -0.01377   -2.98718
 26 Re    0.00000   -0.00317    2.04239
 27 O     3.38839   -0.04304   -0.45133
 28 O    -3.38839   -0.04304   -0.45133
 29 O    -0.00000    0.06130    3.46145
 30 O     0.00000   -0.02969   -3.05385
 31 Re    0.00000   -0.03940   -0.21531
 32 Re    0.00000   -0.21462   -1.09612
 33 O     3.57747   -0.04048   -0.26141
 34 O    -3.57747   -0.04048   -0.26141
 35 O     0.00000   -0.05016    2.91443
 36 O     0.00000   -0.04395    0.04240
 37 Re    0.00000   -0.04120   -0.02900
 38 Re    0.00000   -0.00669    0.00421
 39 O    -0.00323   -0.01095   -0.00684
 40 O     0.00323   -0.01095   -0.00684
 41 O    -0.00000    0.09116    0.05175
 42 O    -0.00000    0.02045   -0.00148
 43 Re    0.00000   -0.04189   -0.01909
 44 Re   -0.00000    0.34853   -0.44652
 45 O     0.07907    0.20821   -0.04549
 46 O    -0.07907    0.20821   -0.04549
 47 O     0.00000   -0.02708    0.02614
 48 O     0.00000   -0.02616    0.11977
 49 Re    0.00000   -0.05715   -2.93923
 50 Re   -0.00000    0.02755    1.93401
 51 O     3.38309    0.04188   -0.45210
 52 O    -3.38309    0.04188   -0.45210
 53 O     0.00000   -0.00639    3.50316
 54 O     0.00000   -0.07002   -3.00332
 55 Re   -0.00000    0.06621   -0.15815
 56 Re   -0.00000    0.00365   -0.43573
 57 O     3.43706    0.08877   -0.14533
 58 O    -3.43706    0.08877   -0.14533
 59 O     0.00000   -0.11204    2.64355
 60 O     0.00000   -0.02063   -0.03580
 61 Re   -0.00000    0.01158    0.09238
 62 Re    0.00000   -0.00230   -0.01068
 63 O     0.00634   -0.00239   -0.01327
 64 O    -0.00634   -0.00239   -0.01327
 65 O    -0.00000    0.09779    0.00377
 66 O     0.00000   -0.01072   -0.00621
 67 Re   -0.00000    0.02682    0.03677
 68 Re    0.00000   -0.06234    0.14132
 69 O     0.12401    0.12543   -0.18244
 70 O    -0.12401    0.12543   -0.18244
 71 O     0.00000   -0.03338   -0.04860
 72 N     0.00000   -1.33847    0.16804
 73 N     0.00000   -0.30877    0.25206
 74 O    -0.00000    0.27738    0.33515
 75 O     0.00000   -0.42029    0.00201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.651644   24.546234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.854155   25.667549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.013934   26.840454    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.417086   24.423361    ( 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  20:08:45  -4.34   +inf  -611.962092    3      1      
iter:   2  20:11:04  -4.24  -3.20  -611.978249    2      1      
iter:   3  20:13:22  -4.57  -2.86  -611.959916    3      1      
iter:   4  20:15:42  -5.16  -3.38  -611.958679    2      1      
iter:   5  20:18:03  -5.68  -4.15  -611.958527    2      1      
iter:   6  20:20:24  -5.94  -4.70  -611.958492    2      1      
iter:   7  20:22:45  -6.19  -4.67  -611.958486    2      1      
iter:   8  20:25:04  -6.54  -4.62  -611.958507    2      1      
iter:   9  20:27:23  -6.81  -5.03  -611.958517    2      1      
iter:  10  20:29:42  -7.27  -5.06  -611.958488    2      1      
iter:  11  20:32:01  -7.38  -4.65  -611.958533    2      1      
iter:  12  20:34:20  -7.63  -4.77  -611.958511    2      1      

Converged after 12 iterations.

Dipole moment: (-55.730060, -35.056254, -0.069388) |e|*Ang

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

Kinetic:       +581.419457
Potential:     -670.258611
External:        +0.000000
XC:            -549.469498
Entropy (-ST):   -1.674164
Local:          +27.187224
--------------------------
Free energy:   -612.795593
Extrapolated:  -611.958511

Fermi level: -5.22478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27064    0.13615
  0   310     -5.25614    0.12839
  0   311     -5.25477    0.12765
  0   312     -5.22344    0.11037

  1   309     -5.43748    0.39711
  1   310     -5.39485    0.37583
  1   311     -5.34412    0.34105
  1   312     -5.31920    0.31998



Forces in eV/Ang:
  0 O    -0.00000    0.00758    0.08797
  1 Re   -0.00000    0.10546   -2.93083
  2 Re    0.00000   -0.02499    1.93667
  3 O     3.38382    0.00137   -0.48900
  4 O    -3.38382    0.00137   -0.48900
  5 O     0.00000   -0.12555    3.46851
  6 O    -0.00000    0.10259   -3.00881
  7 Re    0.00000   -0.04519   -0.25221
  8 Re   -0.00000    0.32949   -0.97087
  9 O     3.41759   -0.06512   -0.15457
 10 O    -3.41759   -0.06512   -0.15457
 11 O    -0.00000    0.20812    2.72762
 12 O     0.00000    0.00066    0.03723
 13 Re    0.00000   -0.00932   -0.10714
 14 Re    0.00000    0.00140    0.01171
 15 O     0.00171   -0.00555   -0.00175
 16 O    -0.00171   -0.00555   -0.00175
 17 O     0.00000   -0.37345   -0.11727
 18 O     0.00000    0.00141   -0.01040
 19 Re    0.00000   -0.01245    0.01769
 20 Re   -0.00000    1.10542   -0.20706
 21 O     0.02099    0.06245    0.09974
 22 O    -0.02099    0.06245    0.09974
 23 O     0.00000   -0.01076    0.01139
 24 O    -0.00000    0.01242    0.10785
 25 Re    0.00000   -0.01376   -2.98661
 26 Re    0.00000   -0.00316    2.04327
 27 O     3.38851   -0.04303   -0.45077
 28 O    -3.38851   -0.04303   -0.45077
 29 O    -0.00000    0.06124    3.46271
 30 O     0.00000   -0.02973   -3.05246
 31 Re    0.00000   -0.03938   -0.21478
 32 Re    0.00000   -0.21439   -1.09521
 33 O     3.57732   -0.04049   -0.26156
 34 O    -3.57732   -0.04049   -0.26156
 35 O     0.00000   -0.05010    2.91411
 36 O     0.00000   -0.04424    0.04207
 37 Re    0.00000   -0.04172   -0.02967
 38 Re    0.00000   -0.00665    0.00352
 39 O    -0.00322   -0.01107   -0.00782
 40 O     0.00322   -0.01107   -0.00782
 41 O    -0.00000    0.09200    0.05251
 42 O    -0.00000    0.02067   -0.00152
 43 Re    0.00000   -0.04120   -0.02123
 44 Re   -0.00000    0.34927   -0.45842
 45 O     0.08001    0.20966   -0.04849
 46 O    -0.08001    0.20966   -0.04849
 47 O     0.00000   -0.02677    0.02643
 48 O     0.00000   -0.02616    0.11940
 49 Re    0.00000   -0.05704   -2.93863
 50 Re   -0.00000    0.02753    1.93489
 51 O     3.38319    0.04186   -0.45152
 52 O    -3.38319    0.04186   -0.45152
 53 O     0.00000   -0.00649    3.50476
 54 O     0.00000   -0.06983   -3.00177
 55 Re   -0.00000    0.06615   -0.15767
 56 Re   -0.00000    0.00356   -0.43461
 57 O     3.43684    0.08881   -0.14544
 58 O    -3.43684    0.08881   -0.14544
 59 O     0.00000   -0.11207    2.64308
 60 O     0.00000   -0.02092   -0.03645
 61 Re   -0.00000    0.01175    0.09208
 62 Re    0.00000   -0.00239   -0.01131
 63 O     0.00644   -0.00229   -0.01422
 64 O    -0.00644   -0.00229   -0.01422
 65 O    -0.00000    0.09798    0.00289
 66 O     0.00000   -0.01088   -0.00682
 67 Re   -0.00000    0.02622    0.03563
 68 Re    0.00000   -0.06059    0.14272
 69 O     0.12551    0.12632   -0.18518
 70 O    -0.12551    0.12632   -0.18518
 71 O     0.00000   -0.03373   -0.04852
 72 N     0.00000   -1.36972    0.19345
 73 N     0.00000   -0.28845    0.23484
 74 O    -0.00000    0.27287    0.30233
 75 O     0.00000   -0.41539    0.01197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.657379   24.544871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.854341   25.667000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.007199   26.840671    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.420339   24.422595    ( 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  21:02:46  -3.63   +inf  -611.951694    2      1      
iter:   2  21:05:05  -3.77  -3.15  -612.204658    3      1      
iter:   3  21:07:26  -4.07  -2.32  -611.948394    2      1      
iter:   4  21:09:46  -4.57  -3.38  -611.947085    2      1      
iter:   5  21:12:06  -5.06  -4.28  -611.947000    2      1      
iter:   6  21:14:26  -5.36  -4.39  -611.947031    2      1      
iter:   7  21:16:45  -5.70  -4.40  -611.946988    2      1      
iter:   8  21:19:06  -6.04  -4.67  -611.947081    2      1      
iter:   9  21:21:26  -6.16  -4.33  -611.946975    2      1      
iter:  10  21:23:46  -6.61  -4.57  -611.947002    2      1      
iter:  11  21:26:05  -6.80  -4.62  -611.946991    2      1      
iter:  12  21:28:26  -7.15  -4.85  -611.946981    2      1      
iter:  13  21:30:45  -7.35  -5.08  -611.946973    2      1      
iter:  14  21:33:05  -7.68  -5.02  -611.947011    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730064, -35.056158, -0.068216) |e|*Ang

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

Kinetic:       +581.538850
Potential:     -670.348201
External:        +0.000000
XC:            -549.488075
Entropy (-ST):   -1.674139
Local:          +27.187485
--------------------------
Free energy:   -612.784081
Extrapolated:  -611.947011

Fermi level: -5.22401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26983    0.13613
  0   310     -5.25565    0.12854
  0   311     -5.25397    0.12763
  0   312     -5.22299    0.11054

  1   309     -5.43649    0.39702
  1   310     -5.39396    0.37576
  1   311     -5.34334    0.34104
  1   312     -5.31847    0.32001



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.08838
  1 Re   -0.00000    0.10532   -2.93154
  2 Re    0.00000   -0.02498    1.93522
  3 O     3.38361    0.00137   -0.48964
  4 O    -3.38361    0.00137   -0.48964
  5 O     0.00000   -0.12560    3.46700
  6 O    -0.00000    0.10251   -3.01128
  7 Re    0.00000   -0.04523   -0.25305
  8 Re   -0.00000    0.32972   -0.97188
  9 O     3.41764   -0.06507   -0.15505
 10 O    -3.41764   -0.06507   -0.15505
 11 O    -0.00000    0.20815    2.72787
 12 O     0.00000    0.00079    0.03806
 13 Re    0.00000   -0.00955   -0.10850
 14 Re    0.00000    0.00132    0.01222
 15 O     0.00181   -0.00553   -0.00194
 16 O    -0.00181   -0.00553   -0.00194
 17 O     0.00000   -0.37913   -0.12052
 18 O     0.00000    0.00154   -0.01023
 19 Re    0.00000   -0.01203    0.01737
 20 Re   -0.00000    1.11356   -0.21407
 21 O     0.02189    0.06332    0.10163
 22 O    -0.02189    0.06332    0.10163
 23 O     0.00000   -0.01064    0.01188
 24 O    -0.00000    0.01240    0.10824
 25 Re    0.00000   -0.01372   -2.98731
 26 Re    0.00000   -0.00312    2.04190
 27 O     3.38830   -0.04303   -0.45138
 28 O    -3.38830   -0.04303   -0.45138
 29 O    -0.00000    0.06112    3.46131
 30 O     0.00000   -0.02977   -3.05493
 31 Re    0.00000   -0.03941   -0.21564
 32 Re    0.00000   -0.21413   -1.09634
 33 O     3.57737   -0.04056   -0.26203
 34 O    -3.57737   -0.04056   -0.26203
 35 O     0.00000   -0.05006    2.91420
 36 O     0.00000   -0.04496    0.04325
 37 Re    0.00000   -0.04256   -0.03103
 38 Re    0.00000   -0.00664    0.00425
 39 O    -0.00306   -0.01104   -0.00781
 40 O     0.00306   -0.01104   -0.00781
 41 O    -0.00000    0.09364    0.05395
 42 O    -0.00000    0.02112   -0.00081
 43 Re    0.00000   -0.04177   -0.02261
 44 Re   -0.00000    0.35364   -0.47452
 45 O     0.08054    0.21259   -0.04898
 46 O    -0.08054    0.21259   -0.04898
 47 O     0.00000   -0.02698    0.02688
 48 O     0.00000   -0.02621    0.11976
 49 Re    0.00000   -0.05687   -2.93937
 50 Re   -0.00000    0.02750    1.93343
 51 O     3.38298    0.04185   -0.45215
 52 O    -3.38298    0.04185   -0.45215
 53 O     0.00000   -0.00641    3.50342
 54 O     0.00000   -0.06968   -3.00417
 55 Re   -0.00000    0.06617   -0.15844
 56 Re   -0.00000    0.00326   -0.43494
 57 O     3.43700    0.08873   -0.14593
 58 O    -3.43700    0.08873   -0.14593
 59 O     0.00000   -0.11213    2.64333
 60 O     0.00000   -0.02119   -0.03683
 61 Re   -0.00000    0.01238    0.09369
 62 Re    0.00000   -0.00221   -0.01074
 63 O     0.00651   -0.00234   -0.01438
 64 O    -0.00651   -0.00234   -0.01438
 65 O    -0.00000    0.09905    0.00298
 66 O     0.00000   -0.01101   -0.00681
 67 Re   -0.00000    0.02628    0.03548
 68 Re    0.00000   -0.05894    0.14521
 69 O     0.12849    0.12935   -0.18856
 70 O    -0.12849    0.12935   -0.18856
 71 O     0.00000   -0.03437   -0.04825
 72 N     0.00000   -1.42269    0.16046
 73 N     0.00000   -0.30092    0.24442
 74 O    -0.00000    0.27465    0.30802
 75 O     0.00000   -0.43389    0.03583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.664250   24.542486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.856563   25.665483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.997000   26.840347    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.425549   24.421737    ( 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  21:48:49  -3.27   +inf  -611.990148    3      1      
iter:   2  21:51:08  -2.77  -2.62  -615.136031    3      1      
iter:   3  21:53:27  -3.10  -1.79  -611.934968    3      1      
iter:   4  21:55:46  -3.81  -3.25  -611.932778    3      1      
iter:   5  21:58:05  -4.22  -3.50  -611.931353    2      1      
iter:   6  22:00:25  -4.60  -3.96  -611.931290    2      1      
iter:   7  22:02:45  -4.91  -4.12  -611.931067    2      1      
iter:   8  22:05:06  -5.09  -4.28  -611.930967    2      1      
iter:   9  22:07:27  -5.71  -3.88  -611.931422    2      1      
iter:  10  22:09:49  -5.82  -3.82  -611.931071    2      1      
iter:  11  22:12:11  -5.90  -4.04  -611.930952    2      1      
iter:  12  22:14:34  -6.17  -4.07  -611.930970    2      1      
iter:  13  22:16:56  -6.36  -4.42  -611.930928    2      1      
iter:  14  22:19:18  -6.58  -4.57  -611.930896    2      1      
iter:  15  22:21:41  -6.95  -4.60  -611.930978    2      1      
iter:  16  22:24:03  -7.00  -4.45  -611.930934    2      1      
iter:  17  22:26:25  -7.00  -4.78  -611.930921    2      1      
iter:  18  22:28:48  -7.20  -4.34  -611.930961    2      1      
iter:  19  22:31:11  -7.50  -4.88  -611.930956    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730069, -35.055578, -0.068310) |e|*Ang

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

Kinetic:       +581.655026
Potential:     -670.430258
External:        +0.000000
XC:            -549.505202
Entropy (-ST):   -1.674240
Local:          +27.186598
--------------------------
Free energy:   -612.768076
Extrapolated:  -611.930956

Fermi level: -5.22375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26962    0.13616
  0   310     -5.25527    0.12848
  0   311     -5.25378    0.12767
  0   312     -5.22255    0.11044

  1   309     -5.43646    0.39711
  1   310     -5.39392    0.37589
  1   311     -5.34281    0.34082
  1   312     -5.31816    0.31997



Forces in eV/Ang:
  0 O    -0.00000    0.00751    0.08722
  1 Re   -0.00000    0.10525   -2.93065
  2 Re    0.00000   -0.02503    1.93748
  3 O     3.38363    0.00137   -0.48939
  4 O    -3.38363    0.00137   -0.48939
  5 O     0.00000   -0.12554    3.46837
  6 O    -0.00000    0.10267   -3.00887
  7 Re    0.00000   -0.04532   -0.25227
  8 Re   -0.00000    0.33042   -0.97114
  9 O     3.41760   -0.06506   -0.15506
 10 O    -3.41760   -0.06506   -0.15506
 11 O    -0.00000    0.20790    2.72777
 12 O     0.00000    0.00105    0.03907
 13 Re    0.00000   -0.00942   -0.10979
 14 Re    0.00000    0.00167    0.01316
 15 O     0.00190   -0.00565   -0.00198
 16 O    -0.00190   -0.00565   -0.00198
 17 O     0.00000   -0.38639   -0.12621
 18 O     0.00000    0.00136   -0.01005
 19 Re    0.00000   -0.01153    0.01618
 20 Re   -0.00000    1.12790   -0.22928
 21 O     0.02275    0.06454    0.10264
 22 O    -0.02275    0.06454    0.10264
 23 O     0.00000   -0.01053    0.01171
 24 O    -0.00000    0.01236    0.10701
 25 Re    0.00000   -0.01357   -2.98635
 26 Re    0.00000   -0.00309    2.04423
 27 O     3.38832   -0.04304   -0.45112
 28 O    -3.38832   -0.04304   -0.45112
 29 O    -0.00000    0.06092    3.46294
 30 O     0.00000   -0.02988   -3.05251
 31 Re    0.00000   -0.03938   -0.21492
 32 Re    0.00000   -0.21412   -1.09589
 33 O     3.57754   -0.04063   -0.26200
 34 O    -3.57754   -0.04063   -0.26200
 35 O     0.00000   -0.05000    2.91453
 36 O     0.00000   -0.04572    0.04445
 37 Re    0.00000   -0.04431   -0.03202
 38 Re    0.00000   -0.00665    0.00454
 39 O    -0.00317   -0.01100   -0.00792
 40 O     0.00317   -0.01100   -0.00792
 41 O    -0.00000    0.09572    0.05529
 42 O    -0.00000    0.02134   -0.00114
 43 Re    0.00000   -0.04337   -0.02184
 44 Re   -0.00000    0.36309   -0.47737
 45 O     0.08178    0.21696   -0.05084
 46 O    -0.08178    0.21696   -0.05084
 47 O     0.00000   -0.02744    0.02716
 48 O     0.00000   -0.02611    0.11853
 49 Re    0.00000   -0.05687   -2.93849
 50 Re   -0.00000    0.02754    1.93569
 51 O     3.38300    0.04184   -0.45191
 52 O    -3.38300    0.04184   -0.45191
 53 O     0.00000   -0.00640    3.50515
 54 O     0.00000   -0.06966   -3.00166
 55 Re   -0.00000    0.06612   -0.15764
 56 Re   -0.00000    0.00285   -0.43360
 57 O     3.43716    0.08869   -0.14590
 58 O    -3.43716    0.08869   -0.14590
 59 O     0.00000   -0.11190    2.64363
 60 O     0.00000   -0.02154   -0.03751
 61 Re   -0.00000    0.01321    0.09633
 62 Re    0.00000   -0.00246   -0.01030
 63 O     0.00656   -0.00232   -0.01464
 64 O    -0.00656   -0.00232   -0.01464
 65 O    -0.00000    0.10185    0.00389
 66 O     0.00000   -0.01038   -0.00699
 67 Re   -0.00000    0.02671    0.03680
 68 Re    0.00000   -0.06039    0.14450
 69 O     0.13229    0.13367   -0.19368
 70 O    -0.13229    0.13367   -0.19368
 71 O     0.00000   -0.03521   -0.04884
 72 N     0.00000   -1.43489    0.17860
 73 N     0.00000   -0.34380    0.20856
 74 O    -0.00000    0.28115    0.37038
 75 O     0.00000   -0.45958    0.06170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.675139   24.538536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.858630   25.662923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.982136   26.840805    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.432924   24.421209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:09  -2.95   +inf  -611.924292    3      1      
iter:   2  22:47:29  -3.21  -2.90  -612.731376    3      1      
iter:   3  22:49:49  -3.52  -2.06  -611.910545    3      1      
iter:   4  22:52:09  -4.01  -3.13  -611.905667    3      1      
iter:   5  22:54:29  -4.53  -3.85  -611.905468    2      1      
iter:   6  22:56:49  -4.75  -4.08  -611.905357    2      1      
iter:   7  22:59:08  -5.05  -4.10  -611.905378    2      1      
iter:   8  23:01:26  -5.30  -4.16  -611.905317    2      1      
iter:   9  23:03:45  -5.41  -4.25  -611.906339    2      1      
iter:  10  23:06:04  -5.82  -3.60  -611.905288    2      1      
iter:  11  23:08:24  -6.28  -4.27  -611.905287    2      1      
iter:  12  23:10:44  -6.41  -4.53  -611.905320    2      1      
iter:  13  23:13:06  -6.48  -4.26  -611.905331    2      1      
iter:  14  23:15:27  -6.73  -4.42  -611.905288    2      1      
iter:  15  23:17:50  -6.99  -4.81  -611.905337    2      1      
iter:  16  23:20:12  -7.25  -4.56  -611.905264    2      1      
iter:  17  23:22:35  -7.42  -4.32  -611.905301    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730062, -35.053988, -0.071597) |e|*Ang

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

Kinetic:       +581.601887
Potential:     -670.368417
External:        +0.000000
XC:            -549.486912
Entropy (-ST):   -1.674382
Local:          +27.185331
--------------------------
Free energy:   -612.742492
Extrapolated:  -611.905301

Fermi level: -5.22695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27267    0.13608
  0   310     -5.25876    0.12863
  0   311     -5.25682    0.12758
  0   312     -5.22604    0.11060

  1   309     -5.43953    0.39706
  1   310     -5.39708    0.37587
  1   311     -5.34592    0.34075
  1   312     -5.32136    0.31996



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.08768
  1 Re   -0.00000    0.10495   -2.93076
  2 Re    0.00000   -0.02502    1.93602
  3 O     3.38364    0.00137   -0.48948
  4 O    -3.38364    0.00137   -0.48948
  5 O     0.00000   -0.12577    3.46786
  6 O    -0.00000    0.10276   -3.00991
  7 Re    0.00000   -0.04542   -0.25211
  8 Re   -0.00000    0.33102   -0.97108
  9 O     3.41762   -0.06503   -0.15472
 10 O    -3.41762   -0.06503   -0.15472
 11 O    -0.00000    0.20804    2.72745
 12 O     0.00000    0.00127    0.03902
 13 Re    0.00000   -0.00931   -0.11314
 14 Re    0.00000    0.00181    0.01245
 15 O     0.00182   -0.00570   -0.00180
 16 O    -0.00182   -0.00570   -0.00180
 17 O     0.00000   -0.39793   -0.13711
 18 O     0.00000    0.00178   -0.01067
 19 Re    0.00000   -0.01120    0.01569
 20 Re   -0.00000    1.15662   -0.25271
 21 O     0.02541    0.06544    0.10323
 22 O    -0.02541    0.06544    0.10323
 23 O     0.00000   -0.01124    0.01137
 24 O    -0.00000    0.01225    0.10739
 25 Re    0.00000   -0.01336   -2.98641
 26 Re    0.00000   -0.00308    2.04275
 27 O     3.38837   -0.04307   -0.45123
 28 O    -3.38837   -0.04307   -0.45123
 29 O    -0.00000    0.06065    3.46268
 30 O     0.00000   -0.02989   -3.05345
 31 Re    0.00000   -0.03939   -0.21493
 32 Re    0.00000   -0.21353   -1.09637
 33 O     3.57776   -0.04080   -0.26159
 34 O    -3.57776   -0.04080   -0.26159
 35 O     0.00000   -0.05001    2.91429
 36 O     0.00000   -0.04698    0.04534
 37 Re    0.00000   -0.04709   -0.03479
 38 Re    0.00000   -0.00678    0.00333
 39 O    -0.00346   -0.01106   -0.00742
 40 O     0.00346   -0.01106   -0.00742
 41 O    -0.00000    0.09853    0.06003
 42 O    -0.00000    0.02188   -0.00227
 43 Re    0.00000   -0.04442   -0.02219
 44 Re   -0.00000    0.38444   -0.45388
 45 O     0.08406    0.22405   -0.05623
 46 O    -0.08406    0.22405   -0.05623
 47 O     0.00000   -0.02742    0.02696
 48 O     0.00000   -0.02612    0.11872
 49 Re    0.00000   -0.05666   -2.93866
 50 Re   -0.00000    0.02756    1.93424
 51 O     3.38304    0.04185   -0.45200
 52 O    -3.38304    0.04185   -0.45200
 53 O     0.00000   -0.00617    3.50460
 54 O     0.00000   -0.06972   -3.00277
 55 Re   -0.00000    0.06614   -0.15749
 56 Re   -0.00000    0.00209   -0.43318
 57 O     3.43744    0.08866   -0.14543
 58 O    -3.43744    0.08866   -0.14543
 59 O     0.00000   -0.11194    2.64357
 60 O     0.00000   -0.02207   -0.03957
 61 Re   -0.00000    0.01498    0.09872
 62 Re    0.00000   -0.00225   -0.01117
 63 O     0.00647   -0.00222   -0.01432
 64 O    -0.00647   -0.00222   -0.01432
 65 O    -0.00000    0.10457    0.00319
 66 O     0.00000   -0.01031   -0.00777
 67 Re   -0.00000    0.02676    0.03929
 68 Re    0.00000   -0.06351    0.14650
 69 O     0.13767    0.13896   -0.20176
 70 O    -0.13767    0.13896   -0.20176
 71 O     0.00000   -0.03633   -0.04964
 72 N     0.00000   -1.52693    0.30684
 73 N     0.00000   -0.36438    0.28991
 74 O    -0.00000    0.34070    0.33970
 75 O     0.00000   -0.45096    0.05736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.675873   24.539290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.858818   25.662794    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.982197   26.840269    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.434187   24.421695    ( 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  23:41:47  -4.84   +inf  -611.908557    2      1      
iter:   2  23:44:08  -3.88  -3.16  -612.176922    3      1      
iter:   3  23:46:28  -4.06  -2.31  -611.904389    2      1      
iter:   4  23:48:48  -4.66  -3.47  -611.903706    2      1      
iter:   5  23:51:07  -5.35  -4.06  -611.903670    2      1      
iter:   6  23:53:26  -5.52  -4.26  -611.903562    2      1      
iter:   7  23:55:45  -5.81  -4.45  -611.903597    2      1      
iter:   8  23:58:04  -6.11  -4.38  -611.903536    2      1      
iter:   9  00:00:22  -6.52  -4.92  -611.903549    2      1      
iter:  10  00:02:41  -6.78  -4.78  -611.903519    2      1      
iter:  11  00:05:00  -7.09  -4.85  -611.903535    2      1      
iter:  12  00:07:20  -7.31  -5.02  -611.903540    2      1      
iter:  13  00:09:41  -7.59  -4.99  -611.903539    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730107, -35.055261, -0.071064) |e|*Ang

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

Kinetic:       +581.683813
Potential:     -670.430643
External:        +0.000000
XC:            -549.506606
Entropy (-ST):   -1.674467
Local:          +27.187130
--------------------------
Free energy:   -612.740772
Extrapolated:  -611.903539

Fermi level: -5.22643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27218    0.13610
  0   310     -5.25817    0.12860
  0   311     -5.25634    0.12760
  0   312     -5.22546    0.11057

  1   309     -5.43906    0.39708
  1   310     -5.39654    0.37586
  1   311     -5.34531    0.34068
  1   312     -5.32083    0.31996



Forces in eV/Ang:
  0 O    -0.00000    0.00757    0.08793
  1 Re   -0.00000    0.10486   -2.93045
  2 Re    0.00000   -0.02502    1.93670
  3 O     3.38393    0.00137   -0.48916
  4 O    -3.38393    0.00137   -0.48916
  5 O     0.00000   -0.12577    3.46760
  6 O    -0.00000    0.10271   -3.00965
  7 Re    0.00000   -0.04540   -0.25268
  8 Re   -0.00000    0.33106   -0.97116
  9 O     3.41743   -0.06505   -0.15484
 10 O    -3.41743   -0.06505   -0.15484
 11 O    -0.00000    0.20805    2.72830
 12 O     0.00000    0.00143    0.04025
 13 Re    0.00000   -0.00934   -0.11331
 14 Re    0.00000    0.00185    0.01299
 15 O     0.00190   -0.00572   -0.00197
 16 O    -0.00190   -0.00572   -0.00197
 17 O     0.00000   -0.39895   -0.13595
 18 O     0.00000    0.00165   -0.01028
 19 Re    0.00000   -0.01124    0.01579
 20 Re   -0.00000    1.16033   -0.25010
 21 O     0.02539    0.06585    0.10569
 22 O    -0.02539    0.06585    0.10569
 23 O     0.00000   -0.01152    0.01211
 24 O    -0.00000    0.01223    0.10762
 25 Re    0.00000   -0.01332   -2.98611
 26 Re    0.00000   -0.00306    2.04340
 27 O     3.38864   -0.04306   -0.45091
 28 O    -3.38864   -0.04306   -0.45091
 29 O    -0.00000    0.06063    3.46254
 30 O     0.00000   -0.02990   -3.05326
 31 Re    0.00000   -0.03945   -0.21544
 32 Re    0.00000   -0.21348   -1.09649
 33 O     3.57755   -0.04079   -0.26173
 34 O    -3.57755   -0.04079   -0.26173
 35 O     0.00000   -0.04999    2.91493
 36 O     0.00000   -0.04715    0.04670
 37 Re    0.00000   -0.04720   -0.03542
 38 Re    0.00000   -0.00676    0.00468
 39 O    -0.00347   -0.01107   -0.00765
 40 O     0.00347   -0.01107   -0.00765
 41 O    -0.00000    0.09917    0.06333
 42 O    -0.00000    0.02220   -0.00182
 43 Re    0.00000   -0.04392   -0.02270
 44 Re   -0.00000    0.39390   -0.43076
 45 O     0.08290    0.22301   -0.05222
 46 O    -0.08290    0.22301   -0.05222
 47 O     0.00000   -0.02759    0.02699
 48 O     0.00000   -0.02614    0.11897
 49 Re    0.00000   -0.05660   -2.93834
 50 Re   -0.00000    0.02754    1.93489
 51 O     3.38331    0.04184   -0.45168
 52 O    -3.38331    0.04184   -0.45168
 53 O     0.00000   -0.00615    3.50447
 54 O     0.00000   -0.06966   -3.00247
 55 Re   -0.00000    0.06617   -0.15807
 56 Re   -0.00000    0.00208   -0.43317
 57 O     3.43724    0.08867   -0.14558
 58 O    -3.43724    0.08867   -0.14558
 59 O     0.00000   -0.11196    2.64433
 60 O     0.00000   -0.02201   -0.03882
 61 Re   -0.00000    0.01501    0.09961
 62 Re    0.00000   -0.00230   -0.01035
 63 O     0.00644   -0.00220   -0.01446
 64 O    -0.00644   -0.00220   -0.01446
 65 O    -0.00000    0.10455    0.00267
 66 O     0.00000   -0.01042   -0.00744
 67 Re   -0.00000    0.02628    0.03927
 68 Re    0.00000   -0.06644    0.14935
 69 O     0.13777    0.13905   -0.20157
 70 O    -0.13777    0.13905   -0.20157
 71 O     0.00000   -0.03596   -0.04936
 72 N     0.00000   -1.48628    0.20727
 73 N     0.00000   -0.34380    0.35899
 74 O    -0.00000    0.33237    0.37118
 75 O     0.00000   -0.43490    0.03287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.684463   24.539161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.857989   25.662907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.977145   26.840447    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.440607   24.422260    ( 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  00:28:41  -3.46   +inf  -611.886560    2      1      
iter:   2  00:31:02  -4.19  -3.79  -611.889020    2      1      
iter:   3  00:33:22  -4.62  -3.27  -611.888143    2      1      
iter:   4  00:35:42  -4.93  -3.45  -611.886564    2      1      
iter:   5  00:38:02  -5.05  -3.74  -611.886533    2      1      
iter:   6  00:40:22  -5.31  -4.24  -611.886630    2      1      
iter:   7  00:42:42  -5.66  -4.08  -611.886512    2      1      
iter:   8  00:45:00  -5.82  -4.37  -611.886473    2      1      
iter:   9  00:47:19  -6.22  -4.02  -611.886636    2      1      
iter:  10  00:49:38  -6.41  -4.07  -611.886461    2      1      
iter:  11  00:51:58  -6.50  -4.36  -611.886462    2      1      
iter:  12  00:54:17  -6.71  -4.62  -611.886504    2      1      
iter:  13  00:56:38  -6.85  -4.53  -611.886452    2      1      
iter:  14  00:59:00  -7.11  -4.64  -611.886465    2      1      
iter:  15  01:01:22  -7.26  -4.66  -611.886524    2      1      
iter:  16  01:03:43  -7.39  -4.54  -611.886481    2      1      
iter:  17  01:06:03  -7.67  -5.04  -611.886478    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730145, -35.058702, -0.068906) |e|*Ang

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

Kinetic:       +581.638962
Potential:     -670.364683
External:        +0.000000
XC:            -549.509215
Entropy (-ST):   -1.674794
Local:          +27.185856
--------------------------
Free energy:   -612.723875
Extrapolated:  -611.886478

Fermi level: -5.22435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.27010    0.13609
  0   310     -5.25606    0.12858
  0   311     -5.25428    0.12761
  0   312     -5.22333    0.11054

  1   309     -5.43705    0.39711
  1   310     -5.39457    0.37592
  1   311     -5.34281    0.34034
  1   312     -5.31863    0.31985



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.08756
  1 Re   -0.00000    0.10466   -2.93022
  2 Re    0.00000   -0.02506    1.93661
  3 O     3.38408    0.00137   -0.48917
  4 O    -3.38408    0.00137   -0.48917
  5 O     0.00000   -0.12588    3.46749
  6 O    -0.00000    0.10283   -3.00907
  7 Re    0.00000   -0.04549   -0.25183
  8 Re   -0.00000    0.33146   -0.97091
  9 O     3.41742   -0.06501   -0.15465
 10 O    -3.41742   -0.06501   -0.15465
 11 O    -0.00000    0.20804    2.72826
 12 O     0.00000    0.00190    0.04158
 13 Re    0.00000   -0.00987   -0.11416
 14 Re    0.00000    0.00215    0.01394
 15 O     0.00193   -0.00583   -0.00169
 16 O    -0.00193   -0.00583   -0.00169
 17 O     0.00000   -0.40568   -0.13628
 18 O     0.00000    0.00151   -0.01030
 19 Re    0.00000   -0.01142    0.01407
 20 Re   -0.00000    1.16740   -0.25470
 21 O     0.02758    0.06827    0.10894
 22 O    -0.02758    0.06827    0.10894
 23 O     0.00000   -0.01204    0.01456
 24 O    -0.00000    0.01217    0.10718
 25 Re    0.00000   -0.01317   -2.98580
 26 Re    0.00000   -0.00303    2.04331
 27 O     3.38881   -0.04308   -0.45091
 28 O    -3.38881   -0.04308   -0.45091
 29 O    -0.00000    0.06048    3.46265
 30 O     0.00000   -0.02994   -3.05263
 31 Re    0.00000   -0.03946   -0.21461
 32 Re    0.00000   -0.21323   -1.09655
 33 O     3.57756   -0.04088   -0.26145
 34 O    -3.57756   -0.04088   -0.26145
 35 O     0.00000   -0.04995    2.91521
 36 O     0.00000   -0.04800    0.04834
 37 Re    0.00000   -0.04896   -0.03835
 38 Re    0.00000   -0.00683    0.00511
 39 O    -0.00367   -0.01109   -0.00723
 40 O     0.00367   -0.01109   -0.00723
 41 O    -0.00000    0.10067    0.06897
 42 O    -0.00000    0.02245   -0.00254
 43 Re    0.00000   -0.04447   -0.02456
 44 Re   -0.00000    0.41923   -0.36310
 45 O     0.08197    0.22668   -0.05063
 46 O    -0.08197    0.22668   -0.05063
 47 O     0.00000   -0.02799    0.02730
 48 O     0.00000   -0.02610    0.11845
 49 Re    0.00000   -0.05647   -2.93812
 50 Re   -0.00000    0.02756    1.93479
 51 O     3.38347    0.04185   -0.45169
 52 O    -3.38347    0.04185   -0.45169
 53 O     0.00000   -0.00603    3.50451
 54 O     0.00000   -0.06968   -3.00192
 55 Re   -0.00000    0.06616   -0.15719
 56 Re   -0.00000    0.00172   -0.43249
 57 O     3.43734    0.08861   -0.14527
 58 O    -3.43734    0.08861   -0.14527
 59 O     0.00000   -0.11192    2.64458
 60 O     0.00000   -0.02230   -0.03968
 61 Re   -0.00000    0.01632    0.10229
 62 Re    0.00000   -0.00250   -0.00980
 63 O     0.00643   -0.00205   -0.01435
 64 O    -0.00643   -0.00205   -0.01435
 65 O    -0.00000    0.10773    0.00313
 66 O     0.00000   -0.00988   -0.00758
 67 Re   -0.00000    0.02646    0.04017
 68 Re    0.00000   -0.06844    0.15174
 69 O     0.14197    0.14344   -0.20793
 70 O    -0.14197    0.14344   -0.20793
 71 O     0.00000   -0.03620   -0.04908
 72 N     0.00000   -1.51170    0.08347
 73 N     0.00000   -0.32448    0.48012
 74 O    -0.00000    0.30938    0.39276
 75 O     0.00000   -0.45892   -0.05101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.692776   24.539611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.854863   25.665043    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.977436   26.841633    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.445888   24.421974    ( 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  01:30:13  -3.41   +inf  -611.905385    3      1      
iter:   2  01:32:32  -3.10  -2.78  -613.350018    3      1      
iter:   3  01:34:52  -3.45  -1.94  -611.878066    3      1      
iter:   4  01:37:14  -4.02  -3.24  -611.874374    3      1      
iter:   5  01:39:35  -4.54  -3.85  -611.874226    2      1      
iter:   6  01:41:58  -4.83  -4.18  -611.874138    2      1      
iter:   7  01:44:17  -5.09  -4.33  -611.874153    2      1      
iter:   8  01:46:37  -5.47  -4.41  -611.874077    2      1      
iter:   9  01:48:58  -5.62  -4.23  -611.874328    2      1      
iter:  10  01:51:17  -6.09  -4.00  -611.874115    2      1      
iter:  11  01:53:37  -6.29  -4.53  -611.874122    2      1      
iter:  12  01:55:56  -6.55  -4.52  -611.874119    2      1      
iter:  13  01:58:15  -6.82  -4.60  -611.874131    2      1      
iter:  14  02:00:34  -7.03  -4.83  -611.874101    2      1      
iter:  15  02:02:53  -7.15  -4.73  -611.874171    2      1      
iter:  16  02:05:13  -7.42  -4.51  -611.874121    2      1      

Converged after 16 iterations.

Dipole moment: (-55.730119, -35.062188, -0.063985) |e|*Ang

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

Kinetic:       +581.610191
Potential:     -670.331604
External:        +0.000000
XC:            -549.500576
Entropy (-ST):   -1.675049
Local:          +27.185391
--------------------------
Free energy:   -612.711645
Extrapolated:  -611.874121

Fermi level: -5.21960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26521    0.13602
  0   310     -5.25148    0.12867
  0   311     -5.24939    0.12754
  0   312     -5.21876    0.11064

  1   309     -5.43229    0.39711
  1   310     -5.38977    0.37589
  1   311     -5.33770    0.34005
  1   312     -5.31375    0.31973



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.08752
  1 Re   -0.00000    0.10441   -2.92995
  2 Re    0.00000   -0.02506    1.93734
  3 O     3.38430    0.00137   -0.48898
  4 O    -3.38430    0.00137   -0.48898
  5 O     0.00000   -0.12595    3.46786
  6 O    -0.00000    0.10294   -3.00745
  7 Re    0.00000   -0.04561   -0.25173
  8 Re   -0.00000    0.33146   -0.97138
  9 O     3.41722   -0.06505   -0.15424
 10 O    -3.41722   -0.06505   -0.15424
 11 O    -0.00000    0.20804    2.72758
 12 O     0.00000    0.00226    0.04208
 13 Re    0.00000   -0.01061   -0.11524
 14 Re    0.00000    0.00203    0.01363
 15 O     0.00180   -0.00589   -0.00167
 16 O    -0.00180   -0.00589   -0.00167
 17 O     0.00000   -0.41120   -0.13376
 18 O     0.00000    0.00143   -0.01108
 19 Re    0.00000   -0.01106    0.01229
 20 Re   -0.00000    1.16663   -0.25722
 21 O     0.02833    0.07058    0.11201
 22 O    -0.02833    0.07058    0.11201
 23 O     0.00000   -0.01285    0.01754
 24 O    -0.00000    0.01208    0.10709
 25 Re    0.00000   -0.01311   -2.98548
 26 Re    0.00000   -0.00300    2.04396
 27 O     3.38904   -0.04310   -0.45071
 28 O    -3.38904   -0.04310   -0.45071
 29 O    -0.00000    0.06041    3.46306
 30 O     0.00000   -0.02998   -3.05094
 31 Re    0.00000   -0.03946   -0.21462
 32 Re    0.00000   -0.21286   -1.09721
 33 O     3.57735   -0.04093   -0.26106
 34 O    -3.57735   -0.04093   -0.26106
 35 O     0.00000   -0.04989    2.91456
 36 O     0.00000   -0.04879    0.04869
 37 Re    0.00000   -0.04999   -0.04239
 38 Re    0.00000   -0.00685    0.00413
 39 O    -0.00391   -0.01108   -0.00684
 40 O     0.00391   -0.01108   -0.00684
 41 O    -0.00000    0.10253    0.07315
 42 O    -0.00000    0.02282   -0.00291
 43 Re    0.00000   -0.04452   -0.02819
 44 Re   -0.00000    0.43494   -0.34498
 45 O     0.08015    0.22952   -0.05033
 46 O    -0.08015    0.22952   -0.05033
 47 O     0.00000   -0.02768    0.02788
 48 O     0.00000   -0.02609    0.11825
 49 Re    0.00000   -0.05627   -2.93786
 50 Re   -0.00000    0.02756    1.93543
 51 O     3.38368    0.04185   -0.45150
 52 O    -3.38368    0.04185   -0.45150
 53 O     0.00000   -0.00599    3.50494
 54 O     0.00000   -0.06971   -3.00027
 55 Re   -0.00000    0.06621   -0.15704
 56 Re   -0.00000    0.00152   -0.43239
 57 O     3.43719    0.08861   -0.14484
 58 O    -3.43719    0.08861   -0.14484
 59 O     0.00000   -0.11191    2.64411
 60 O     0.00000   -0.02246   -0.04117
 61 Re   -0.00000    0.01738    0.10371
 62 Re    0.00000   -0.00233   -0.01050
 63 O     0.00640   -0.00194   -0.01424
 64 O    -0.00640   -0.00194   -0.01424
 65 O    -0.00000    0.10944    0.00204
 66 O     0.00000   -0.00988   -0.00808
 67 Re   -0.00000    0.02568    0.03942
 68 Re    0.00000   -0.06631    0.15278
 69 O     0.14549    0.14716   -0.21394
 70 O    -0.14549    0.14716   -0.21394
 71 O     0.00000   -0.03635   -0.04733
 72 N     0.00000   -1.57162    0.02528
 73 N     0.00000   -0.29578    0.46032
 74 O    -0.00000    0.29963    0.43769
 75 O     0.00000   -0.48055   -0.09811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.715301   24.537210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.850349   25.667560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.970213   26.844457    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.459421   24.419414    ( 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  02:29:32  -2.67   +inf  -611.897836    3      1      
iter:   2  02:31:54  -2.72  -2.63  -614.799559    3      1      
iter:   3  02:34:17  -3.05  -1.80  -611.840456    3      1      
iter:   4  02:36:39  -3.58  -3.07  -611.834263    3      1      
iter:   5  02:39:01  -4.09  -3.43  -611.833050    2      1      
iter:   6  02:41:24  -4.35  -3.81  -611.832592    2      1      
iter:   7  02:43:46  -4.60  -3.91  -611.832423    2      1      
iter:   8  02:46:08  -4.64  -3.96  -611.835289    2      1      
iter:   9  02:48:30  -5.08  -3.32  -611.832391    2      1      
iter:  10  02:50:52  -5.29  -3.82  -611.832376    2      1      
iter:  11  02:53:14  -5.62  -3.94  -611.832357    2      1      
iter:  12  02:55:36  -5.85  -4.12  -611.832317    2      1      
iter:  13  02:57:58  -5.96  -4.35  -611.832342    2      1      
iter:  14  03:00:20  -6.00  -4.31  -611.832816    2      1      
iter:  15  03:02:43  -6.31  -3.79  -611.832275    2      1      
iter:  16  03:05:05  -6.47  -4.12  -611.832359    2      1      
iter:  17  03:07:27  -6.57  -4.38  -611.832336    2      1      
iter:  18  03:09:49  -6.73  -4.55  -611.832336    2      1      
iter:  19  03:12:11  -7.02  -4.65  -611.832335    2      1      
iter:  20  03:14:33  -7.16  -4.75  -611.832366    2      1      
iter:  21  03:16:56  -7.28  -4.52  -611.832279    2      1      
iter:  22  03:19:18  -7.40  -4.37  -611.832326    2      1      

Converged after 22 iterations.

Dipole moment: (-55.730052, -35.066409, -0.055688) |e|*Ang

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

Kinetic:       +581.571005
Potential:     -670.289386
External:        +0.000000
XC:            -549.460659
Entropy (-ST):   -1.675424
Local:          +27.184426
--------------------------
Free energy:   -612.670038
Extrapolated:  -611.832326

Fermi level: -5.21209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25738    0.13585
  0   310     -5.24453    0.12898
  0   311     -5.24161    0.12739
  0   312     -5.21182    0.11096

  1   309     -5.42447    0.39697
  1   310     -5.38217    0.37584
  1   311     -5.32952    0.33952
  1   312     -5.30598    0.31950



Forces in eV/Ang:
  0 O    -0.00000    0.00751    0.08703
  1 Re   -0.00000    0.10394   -2.92943
  2 Re    0.00000   -0.02507    1.93612
  3 O     3.38398    0.00137   -0.48932
  4 O    -3.38398    0.00137   -0.48932
  5 O     0.00000   -0.12589    3.46746
  6 O    -0.00000    0.10291   -3.00939
  7 Re    0.00000   -0.04576   -0.25259
  8 Re   -0.00000    0.33193   -0.97181
  9 O     3.41723   -0.06503   -0.15479
 10 O    -3.41723   -0.06503   -0.15479
 11 O    -0.00000    0.20809    2.72700
 12 O     0.00000    0.00344    0.04483
 13 Re    0.00000   -0.01200   -0.11923
 14 Re    0.00000    0.00226    0.01395
 15 O     0.00194   -0.00592   -0.00234
 16 O    -0.00194   -0.00592   -0.00234
 17 O     0.00000   -0.42752   -0.13341
 18 O     0.00000    0.00203   -0.01166
 19 Re    0.00000   -0.01018    0.00706
 20 Re   -0.00000    1.18614   -0.28644
 21 O     0.03310    0.07466    0.11361
 22 O    -0.03310    0.07466    0.11361
 23 O     0.00000   -0.01244    0.01881
 24 O    -0.00000    0.01199    0.10651
 25 Re    0.00000   -0.01298   -2.98487
 26 Re    0.00000   -0.00291    2.04286
 27 O     3.38874   -0.04312   -0.45105
 28 O    -3.38874   -0.04312   -0.45105
 29 O    -0.00000    0.06004    3.46297
 30 O     0.00000   -0.03010   -3.05277
 31 Re    0.00000   -0.03958   -0.21541
 32 Re    0.00000   -0.21199   -1.09788
 33 O     3.57742   -0.04108   -0.26147
 34 O    -3.57742   -0.04108   -0.26147
 35 O     0.00000   -0.04980    2.91409
 36 O     0.00000   -0.05124    0.05197
 37 Re    0.00000   -0.05299   -0.05081
 38 Re    0.00000   -0.00709    0.00413
 39 O    -0.00394   -0.01107   -0.00697
 40 O     0.00394   -0.01107   -0.00697
 41 O    -0.00000    0.10715    0.08248
 42 O    -0.00000    0.02377   -0.00234
 43 Re    0.00000   -0.04651   -0.03507
 44 Re   -0.00000    0.46168   -0.36493
 45 O     0.07606    0.23769   -0.05571
 46 O    -0.07606    0.23769   -0.05571
 47 O     0.00000   -0.02724    0.02869
 48 O     0.00000   -0.02611    0.11746
 49 Re    0.00000   -0.05580   -2.93735
 50 Re   -0.00000    0.02753    1.93421
 51 O     3.38336    0.04184   -0.45183
 52 O    -3.38336    0.04184   -0.45183
 53 O     0.00000   -0.00593    3.50512
 54 O     0.00000   -0.06951   -3.00206
 55 Re   -0.00000    0.06627   -0.15768
 56 Re    0.00000    0.00069   -0.43080
 57 O     3.43753    0.08851   -0.14530
 58 O    -3.43753    0.08851   -0.14530
 59 O     0.00000   -0.11194    2.64398
 60 O     0.00000   -0.02324   -0.04352
 61 Re   -0.00000    0.02003    0.10786
 62 Re    0.00000   -0.00208   -0.01035
 63 O     0.00647   -0.00183   -0.01497
 64 O    -0.00647   -0.00183   -0.01497
 65 O    -0.00000    0.11468    0.00091
 66 O     0.00000   -0.00974   -0.00939
 67 Re   -0.00000    0.02528    0.03939
 68 Re    0.00000   -0.06629    0.15229
 69 O     0.15428    0.15832   -0.22843
 70 O    -0.15428    0.15832   -0.22843
 71 O     0.00000   -0.03934   -0.04691
 72 N     0.00000   -1.72331    0.28481
 73 N     0.00000   -0.26428    0.34648
 74 O    -0.00000    0.26618    0.39013
 75 O     0.00000   -0.55590   -0.10796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.713108   24.537653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.851931   25.667567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.972999   26.843821    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.457630   24.418205    ( 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  03:36:52  -4.06   +inf  -611.882290    3      1      
iter:   2  03:39:14  -2.97  -2.69  -613.998777    4      1      
iter:   3  03:41:37  -3.26  -1.87  -611.845526    3      1      
iter:   4  03:43:59  -3.83  -3.04  -611.838247    3      1      
iter:   5  03:46:21  -4.44  -3.81  -611.837790    2      1      
iter:   6  03:48:42  -4.84  -4.12  -611.837559    2      1      
iter:   7  03:51:02  -5.14  -4.25  -611.837365    2      1      
iter:   8  03:53:21  -5.50  -4.50  -611.837320    2      1      
iter:   9  03:55:41  -6.01  -4.37  -611.837525    2      1      
iter:  10  03:58:01  -6.14  -4.03  -611.837334    2      1      
iter:  11  04:00:21  -6.33  -4.58  -611.837302    2      1      
iter:  12  04:02:41  -6.51  -4.64  -611.837287    2      1      
iter:  13  04:04:59  -6.79  -4.65  -611.837248    2      1      
iter:  14  04:07:08  -7.02  -4.97  -611.837258    2      1      
iter:  15  04:09:17  -7.24  -5.12  -611.837255    1      1      
iter:  16  04:11:25  -7.41  -5.22  -611.837247    2      1      

Converged after 16 iterations.

Dipole moment: (-55.730093, -35.066048, -0.054485) |e|*Ang

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

Kinetic:       +581.769989
Potential:     -670.454948
External:        +0.000000
XC:            -549.499155
Entropy (-ST):   -1.675209
Local:          +27.184471
--------------------------
Free energy:   -612.674852
Extrapolated:  -611.837247

Fermi level: -5.21083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25632    0.13596
  0   310     -5.24298    0.12882
  0   311     -5.24058    0.12752
  0   312     -5.21024    0.11078

  1   309     -5.42346    0.39709
  1   310     -5.38106    0.37593
  1   311     -5.32818    0.33946
  1   312     -5.30475    0.31953



Forces in eV/Ang:
  0 O    -0.00000    0.00751    0.08680
  1 Re   -0.00000    0.10416   -2.92902
  2 Re    0.00000   -0.02511    1.93759
  3 O     3.38412    0.00138   -0.48885
  4 O    -3.38412    0.00138   -0.48885
  5 O     0.00000   -0.12583    3.46814
  6 O    -0.00000    0.10293   -3.00782
  7 Re    0.00000   -0.04572   -0.25218
  8 Re   -0.00000    0.33204   -0.97168
  9 O     3.41719   -0.06501   -0.15483
 10 O    -3.41719   -0.06501   -0.15483
 11 O    -0.00000    0.20802    2.72787
 12 O     0.00000    0.00346    0.04584
 13 Re    0.00000   -0.01209   -0.11833
 14 Re    0.00000    0.00238    0.01531
 15 O     0.00197   -0.00593   -0.00224
 16 O    -0.00197   -0.00593   -0.00224
 17 O     0.00000   -0.42611   -0.13391
 18 O     0.00000    0.00150   -0.01084
 19 Re    0.00000   -0.01029    0.00743
 20 Re   -0.00000    1.18839   -0.28341
 21 O     0.03144    0.07413    0.11618
 22 O    -0.03144    0.07413    0.11618
 23 O     0.00000   -0.01185    0.01927
 24 O    -0.00000    0.01204    0.10633
 25 Re    0.00000   -0.01308   -2.98439
 26 Re    0.00000   -0.00290    2.04432
 27 O     3.38886   -0.04311   -0.45057
 28 O    -3.38886   -0.04311   -0.45057
 29 O    -0.00000    0.06010    3.46351
 30 O     0.00000   -0.03015   -3.05131
 31 Re    0.00000   -0.03951   -0.21498
 32 Re    0.00000   -0.21236   -1.09761
 33 O     3.57738   -0.04105   -0.26154
 34 O    -3.57738   -0.04105   -0.26154
 35 O     0.00000   -0.04981    2.91500
 36 O     0.00000   -0.05078    0.05269
 37 Re    0.00000   -0.05206   -0.04890
 38 Re    0.00000   -0.00697    0.00542
 39 O    -0.00385   -0.01110   -0.00719
 40 O     0.00385   -0.01110   -0.00719
 41 O    -0.00000    0.10856    0.07996
 42 O    -0.00000    0.02371   -0.00157
 43 Re    0.00000   -0.04678   -0.03338
 44 Re   -0.00000    0.44743   -0.42581
 45 O     0.07669    0.23512   -0.05385
 46 O    -0.07669    0.23512   -0.05385
 47 O     0.00000   -0.02776    0.02960
 48 O     0.00000   -0.02613    0.11736
 49 Re    0.00000   -0.05594   -2.93695
 50 Re   -0.00000    0.02755    1.93571
 51 O     3.38349    0.04183   -0.45137
 52 O    -3.38349    0.04183   -0.45137
 53 O     0.00000   -0.00598    3.50556
 54 O     0.00000   -0.06949   -3.00040
 55 Re   -0.00000    0.06616   -0.15732
 56 Re    0.00000    0.00088   -0.43067
 57 O     3.43746    0.08851   -0.14538
 58 O    -3.43746    0.08851   -0.14538
 59 O     0.00000   -0.11190    2.64479
 60 O     0.00000   -0.02294   -0.04246
 61 Re   -0.00000    0.01934    0.10814
 62 Re    0.00000   -0.00229   -0.00897
 63 O     0.00652   -0.00189   -0.01502
 64 O    -0.00652   -0.00189   -0.01502
 65 O    -0.00000    0.11362    0.00172
 66 O     0.00000   -0.00932   -0.00846
 67 Re   -0.00000    0.02537    0.03865
 68 Re    0.00000   -0.06648    0.15261
 69 O     0.15302    0.15711   -0.22699
 70 O    -0.15302    0.15711   -0.22699
 71 O     0.00000   -0.03872   -0.04616
 72 N     0.00000   -1.66145    0.25609
 73 N     0.00000   -0.28198    0.30520
 74 O    -0.00000    0.26347    0.44137
 75 O     0.00000   -0.50265   -0.04305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.730946   24.535478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.857418   25.666623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.964186   26.843126    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.468131   24.412615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:07  -2.87   +inf  -611.810525    3      1      
iter:   2  04:27:29  -3.30  -2.97  -612.268343    2      1      
iter:   3  04:29:51  -3.63  -2.19  -611.801228    3      1      
iter:   4  04:32:13  -4.16  -3.28  -611.798623    2      1      
iter:   5  04:34:34  -4.46  -3.51  -611.796927    3      1      
iter:   6  04:36:57  -4.74  -3.82  -611.796633    2      1      
iter:   7  04:39:18  -5.09  -3.98  -611.796552    2      1      
iter:   8  04:41:40  -5.27  -4.02  -611.796562    2      1      
iter:   9  04:44:03  -5.43  -3.64  -611.797639    2      1      
iter:  10  04:46:25  -5.45  -3.52  -611.796590    2      1      
iter:  11  04:48:47  -5.62  -3.86  -611.796438    2      1      
iter:  12  04:51:08  -5.99  -4.14  -611.796370    2      1      
iter:  13  04:53:31  -6.26  -4.39  -611.796360    2      1      
iter:  14  04:55:53  -6.48  -4.47  -611.796313    2      1      
iter:  15  04:58:16  -6.86  -4.30  -611.796481    2      1      
iter:  16  05:00:38  -6.87  -4.20  -611.796344    2      1      
iter:  17  05:02:59  -7.07  -4.31  -611.796359    2      1      
iter:  18  05:05:22  -7.05  -4.65  -611.796349    2      1      
iter:  19  05:07:44  -7.05  -4.63  -611.796349    2      1      
iter:  20  05:10:06  -7.25  -4.83  -611.796341    2      1      
iter:  21  05:12:29  -7.40  -4.81  -611.796398    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730003, -35.067399, -0.044367) |e|*Ang

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

Kinetic:       +582.512845
Potential:     -671.055086
External:        +0.000000
XC:            -549.603018
Entropy (-ST):   -1.674828
Local:          +27.186275
--------------------------
Free energy:   -612.633813
Extrapolated:  -611.796398

Fermi level: -5.20212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24733    0.13581
  0   310     -5.23513    0.12929
  0   311     -5.23161    0.12738
  0   312     -5.20245    0.11129

  1   309     -5.41417    0.39684
  1   310     -5.37199    0.37572
  1   311     -5.31941    0.33941
  1   312     -5.29603    0.31952



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.08754
  1 Re   -0.00000    0.10353   -2.93098
  2 Re    0.00000   -0.02514    1.93356
  3 O     3.38367    0.00138   -0.48994
  4 O    -3.38367    0.00138   -0.48994
  5 O     0.00000   -0.12575    3.46534
  6 O    -0.00000    0.10279   -3.01216
  7 Re    0.00000   -0.04581   -0.25363
  8 Re   -0.00000    0.33222   -0.97393
  9 O     3.41717   -0.06492   -0.15538
 10 O    -3.41717   -0.06492   -0.15538
 11 O    -0.00000    0.20816    2.72741
 12 O     0.00000    0.00384    0.04704
 13 Re    0.00000   -0.01433   -0.12181
 14 Re    0.00000    0.00215    0.01497
 15 O     0.00211   -0.00596   -0.00250
 16 O    -0.00211   -0.00596   -0.00250
 17 O     0.00000   -0.44130   -0.13672
 18 O     0.00000    0.00213   -0.01234
 19 Re    0.00000   -0.00906    0.00275
 20 Re   -0.00000    1.21164   -0.30454
 21 O     0.03589    0.07684    0.11794
 22 O    -0.03589    0.07684    0.11794
 23 O     0.00000   -0.01063    0.02362
 24 O    -0.00000    0.01192    0.10697
 25 Re    0.00000   -0.01297   -2.98632
 26 Re    0.00000   -0.00282    2.04039
 27 O     3.38844   -0.04312   -0.45166
 28 O    -3.38844   -0.04312   -0.45166
 29 O    -0.00000    0.05961    3.46090
 30 O     0.00000   -0.03021   -3.05562
 31 Re    0.00000   -0.03954   -0.21638
 32 Re    0.00000   -0.21124   -1.09993
 33 O     3.57750   -0.04128   -0.26196
 34 O    -3.57750   -0.04128   -0.26196
 35 O     0.00000   -0.04971    2.91444
 36 O     0.00000   -0.05306    0.05476
 37 Re    0.00000   -0.05315   -0.05616
 38 Re    0.00000   -0.00718    0.00359
 39 O    -0.00405   -0.01105   -0.00674
 40 O     0.00405   -0.01105   -0.00674
 41 O    -0.00000    0.11350    0.08009
 42 O    -0.00000    0.02425   -0.00068
 43 Re    0.00000   -0.04895   -0.04046
 44 Re   -0.00000    0.43230   -0.58309
 45 O     0.07408    0.24000   -0.05562
 46 O    -0.07408    0.24000   -0.05562
 47 O     0.00000   -0.02717    0.03481
 48 O     0.00000   -0.02615    0.11775
 49 Re    0.00000   -0.05529   -2.93897
 50 Re   -0.00000    0.02756    1.93165
 51 O     3.38304    0.04181   -0.45246
 52 O    -3.38304    0.04181   -0.45246
 53 O     0.00000   -0.00584    3.50331
 54 O     0.00000   -0.06927   -3.00467
 55 Re   -0.00000    0.06616   -0.15847
 56 Re    0.00000   -0.00004   -0.43088
 57 O     3.43783    0.08839   -0.14581
 58 O    -3.43783    0.08839   -0.14581
 59 O     0.00000   -0.11202    2.64467
 60 O     0.00000   -0.02321   -0.04500
 61 Re   -0.00000    0.02144    0.11117
 62 Re    0.00000   -0.00156   -0.00972
 63 O     0.00664   -0.00189   -0.01513
 64 O    -0.00664   -0.00189   -0.01513
 65 O    -0.00000    0.11589   -0.00241
 66 O     0.00000   -0.00975   -0.00985
 67 Re   -0.00000    0.02545    0.03709
 68 Re    0.00000   -0.06002    0.15425
 69 O     0.16276    0.16835   -0.23817
 70 O    -0.16276    0.16835   -0.23817
 71 O     0.00000   -0.04178   -0.04319
 72 N     0.00000   -1.74749    0.26686
 73 N     0.00000   -0.30862    0.26573
 74 O    -0.00000    0.28743    0.49797
 75 O     0.00000   -0.50184    0.14499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.736841   24.534304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.860105   25.665535    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.963810   26.842938    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.470866   24.412183    ( 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  05:27:09  -3.76   +inf  -611.917104    2      1      
iter:   2  05:29:28  -2.47  -2.46  -618.409825    3      1      
iter:   3  05:31:48  -2.81  -1.66  -611.807654    3      1      
iter:   4  05:34:08  -3.45  -2.84  -611.789540    3      1      
iter:   5  05:36:28  -3.94  -3.19  -611.783896    2      1      
iter:   6  05:38:48  -4.30  -3.73  -611.783617    2      1      
iter:   7  05:41:07  -4.59  -3.94  -611.783205    2      1      
iter:   8  05:43:26  -4.88  -4.23  -611.783045    2      1      
iter:   9  05:45:45  -5.24  -4.36  -611.782978    2      1      
iter:  10  05:48:04  -5.54  -4.50  -611.782972    2      1      
iter:  11  05:50:23  -5.82  -4.54  -611.783001    2      1      
iter:  12  05:52:43  -6.07  -4.37  -611.782932    2      1      
iter:  13  05:55:02  -6.36  -4.52  -611.783047    2      1      
iter:  14  05:57:22  -6.55  -4.33  -611.782983    2      1      
iter:  15  05:59:42  -6.78  -4.70  -611.782980    2      1      
iter:  16  06:01:59  -6.92  -4.75  -611.782972    2      1      
iter:  17  06:04:09  -7.14  -4.99  -611.782976    2      1      
iter:  18  06:06:18  -7.22  -4.85  -611.782948    2      1      
iter:  19  06:08:28  -7.58  -4.79  -611.782979    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730032, -35.066517, -0.045707) |e|*Ang

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

Kinetic:       +582.507053
Potential:     -671.042647
External:        +0.000000
XC:            -549.596814
Entropy (-ST):   -1.674944
Local:          +27.186901
--------------------------
Free energy:   -612.620451
Extrapolated:  -611.782979

Fermi level: -5.20307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24834    0.13584
  0   310     -5.23595    0.12922
  0   311     -5.23262    0.12741
  0   312     -5.20322    0.11120

  1   309     -5.41533    0.39692
  1   310     -5.37315    0.37584
  1   311     -5.32008    0.33919
  1   312     -5.29691    0.31945



Forces in eV/Ang:
  0 O    -0.00000    0.00748    0.08649
  1 Re   -0.00000    0.10357   -2.93002
  2 Re    0.00000   -0.02518    1.93637
  3 O     3.38364    0.00139   -0.48967
  4 O    -3.38364    0.00139   -0.48967
  5 O     0.00000   -0.12563    3.46677
  6 O    -0.00000    0.10282   -3.00994
  7 Re    0.00000   -0.04590   -0.25331
  8 Re   -0.00000    0.33265   -0.97371
  9 O     3.41725   -0.06492   -0.15571
 10 O    -3.41725   -0.06492   -0.15571
 11 O    -0.00000    0.20790    2.72775
 12 O     0.00000    0.00412    0.04826
 13 Re    0.00000   -0.01462   -0.12257
 14 Re    0.00000    0.00240    0.01601
 15 O     0.00211   -0.00598   -0.00260
 16 O    -0.00211   -0.00598   -0.00260
 17 O     0.00000   -0.44535   -0.13985
 18 O     0.00000    0.00200   -0.01189
 19 Re    0.00000   -0.00882    0.00312
 20 Re   -0.00000    1.21156   -0.30866
 21 O     0.03496    0.07856    0.12212
 22 O    -0.03496    0.07856    0.12212
 23 O     0.00000   -0.01163    0.02323
 24 O    -0.00000    0.01192    0.10591
 25 Re    0.00000   -0.01293   -2.98531
 26 Re    0.00000   -0.00279    2.04327
 27 O     3.38840   -0.04315   -0.45138
 28 O    -3.38840   -0.04315   -0.45138
 29 O    -0.00000    0.05954    3.46235
 30 O     0.00000   -0.03032   -3.05340
 31 Re    0.00000   -0.03953   -0.21621
 32 Re    0.00000   -0.21137   -1.09988
 33 O     3.57765   -0.04131   -0.26228
 34 O    -3.57765   -0.04131   -0.26228
 35 O     0.00000   -0.04968    2.91507
 36 O     0.00000   -0.05366    0.05600
 37 Re    0.00000   -0.05392   -0.05661
 38 Re    0.00000   -0.00706    0.00457
 39 O    -0.00390   -0.01106   -0.00689
 40 O     0.00390   -0.01106   -0.00689
 41 O    -0.00000    0.11552    0.08303
 42 O    -0.00000    0.02457   -0.00077
 43 Re    0.00000   -0.04981   -0.04054
 44 Re   -0.00000    0.44310   -0.58292
 45 O     0.07734    0.24242   -0.05969
 46 O    -0.07734    0.24242   -0.05969
 47 O     0.00000   -0.02765    0.03371
 48 O     0.00000   -0.02612    0.11674
 49 Re    0.00000   -0.05533   -2.93802
 50 Re   -0.00000    0.02758    1.93447
 51 O     3.38300    0.04182   -0.45219
 52 O    -3.38300    0.04182   -0.45219
 53 O     0.00000   -0.00592    3.50492
 54 O     0.00000   -0.06915   -3.00237
 55 Re   -0.00000    0.06615   -0.15830
 56 Re    0.00000   -0.00017   -0.43010
 57 O     3.43797    0.08835   -0.14617
 58 O    -3.43797    0.08835   -0.14617
 59 O     0.00000   -0.11179    2.64525
 60 O     0.00000   -0.02316   -0.04517
 61 Re   -0.00000    0.02199    0.11320
 62 Re    0.00000   -0.00183   -0.00878
 63 O     0.00679   -0.00192   -0.01521
 64 O    -0.00679   -0.00192   -0.01521
 65 O    -0.00000    0.11713   -0.00090
 66 O     0.00000   -0.00935   -0.00988
 67 Re   -0.00000    0.02554    0.03703
 68 Re    0.00000   -0.05784    0.15637
 69 O     0.16542    0.17018   -0.24386
 70 O    -0.16542    0.17018   -0.24386
 71 O     0.00000   -0.04119   -0.04385
 72 N     0.00000   -1.77085    0.23790
 73 N     0.00000   -0.31250    0.36035
 74 O    -0.00000    0.27878    0.44055
 75 O     0.00000   -0.49010    0.13169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.735679   24.532535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.866617   25.661918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.969357   26.841350    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.469152   24.415209    ( 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  06:31:49  -3.50   +inf  -611.788942    3      1      
iter:   2  06:34:11  -3.69  -3.05  -611.996935    3      1      
iter:   3  06:36:33  -3.94  -2.36  -611.796004    2      1      
iter:   4  06:38:55  -4.44  -2.97  -611.783440    3      1      
iter:   5  06:41:16  -4.82  -3.75  -611.782983    2      1      
iter:   6  06:43:36  -5.18  -4.07  -611.783153    2      1      
iter:   7  06:45:55  -5.58  -4.22  -611.783066    2      1      
iter:   8  06:48:15  -5.67  -4.31  -611.783017    2      1      
iter:   9  06:50:35  -5.76  -4.31  -611.783162    2      1      
iter:  10  06:52:55  -6.01  -4.07  -611.782987    2      1      
iter:  11  06:55:15  -6.32  -4.25  -611.783035    2      1      
iter:  12  06:57:35  -6.56  -4.46  -611.783074    2      1      
iter:  13  06:59:54  -6.79  -4.47  -611.783024    2      1      
iter:  14  07:02:13  -6.98  -4.92  -611.783039    2      1      
iter:  15  07:04:33  -7.19  -4.98  -611.783057    2      1      
iter:  16  07:06:53  -7.34  -4.70  -611.783012    2      1      
iter:  17  07:09:14  -7.53  -4.58  -611.783040    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730090, -35.062410, -0.055627) |e|*Ang

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

Kinetic:       +582.152701
Potential:     -670.740083
External:        +0.000000
XC:            -549.542718
Entropy (-ST):   -1.675181
Local:          +27.184651
--------------------------
Free energy:   -612.620631
Extrapolated:  -611.783040

Fermi level: -5.21207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25733    0.13583
  0   310     -5.24482    0.12914
  0   311     -5.24155    0.12737
  0   312     -5.21206    0.11110

  1   309     -5.42450    0.39700
  1   310     -5.38219    0.37586
  1   311     -5.32921    0.33928
  1   312     -5.30596    0.31950



Forces in eV/Ang:
  0 O    -0.00000    0.00747    0.08695
  1 Re   -0.00000    0.10361   -2.92912
  2 Re    0.00000   -0.02513    1.93709
  3 O     3.38410    0.00137   -0.48905
  4 O    -3.38410    0.00137   -0.48905
  5 O     0.00000   -0.12584    3.46767
  6 O    -0.00000    0.10290   -3.00854
  7 Re    0.00000   -0.04584   -0.25255
  8 Re   -0.00000    0.33291   -0.97225
  9 O     3.41703   -0.06495   -0.15520
 10 O    -3.41703   -0.06495   -0.15520
 11 O    -0.00000    0.20799    2.72714
 12 O     0.00000    0.00385    0.04682
 13 Re    0.00000   -0.01395   -0.12356
 14 Re    0.00000    0.00264    0.01470
 15 O     0.00199   -0.00601   -0.00265
 16 O    -0.00199   -0.00601   -0.00265
 17 O     0.00000   -0.44493   -0.14548
 18 O     0.00000    0.00224   -0.01177
 19 Re    0.00000   -0.00937    0.00505
 20 Re   -0.00000    1.22185   -0.31968
 21 O     0.03565    0.07735    0.12000
 22 O    -0.03565    0.07735    0.12000
 23 O     0.00000   -0.01265    0.02002
 24 O    -0.00000    0.01188    0.10636
 25 Re    0.00000   -0.01283   -2.98447
 26 Re    0.00000   -0.00284    2.04387
 27 O     3.38888   -0.04313   -0.45079
 28 O    -3.38888   -0.04313   -0.45079
 29 O    -0.00000    0.05959    3.46334
 30 O     0.00000   -0.03024   -3.05207
 31 Re    0.00000   -0.03956   -0.21539
 32 Re    0.00000   -0.21142   -1.09879
 33 O     3.57753   -0.04133   -0.26178
 34 O    -3.57753   -0.04133   -0.26178
 35 O     0.00000   -0.04972    2.91451
 36 O     0.00000   -0.05351    0.05536
 37 Re    0.00000   -0.05419   -0.05510
 38 Re    0.00000   -0.00703    0.00408
 39 O    -0.00415   -0.01110   -0.00724
 40 O     0.00415   -0.01110   -0.00724
 41 O    -0.00000    0.11328    0.08398
 42 O    -0.00000    0.02468   -0.00232
 43 Re    0.00000   -0.04914   -0.03775
 44 Re   -0.00000    0.47287   -0.46831
 45 O     0.08205    0.24370   -0.06165
 46 O    -0.08205    0.24370   -0.06165
 47 O     0.00000   -0.02802    0.03103
 48 O     0.00000   -0.02606    0.11717
 49 Re    0.00000   -0.05544   -2.93713
 50 Re   -0.00000    0.02758    1.93518
 51 O     3.38349    0.04181   -0.45158
 52 O    -3.38349    0.04181   -0.45158
 53 O     0.00000   -0.00588    3.50567
 54 O     0.00000   -0.06931   -3.00112
 55 Re   -0.00000    0.06616   -0.15753
 56 Re    0.00000   -0.00023   -0.42964
 57 O     3.43772    0.08843   -0.14560
 58 O    -3.43772    0.08843   -0.14560
 59 O     0.00000   -0.11185    2.64458
 60 O     0.00000   -0.02331   -0.04540
 61 Re   -0.00000    0.02204    0.11228
 62 Re    0.00000   -0.00209   -0.00970
 63 O     0.00658   -0.00185   -0.01529
 64 O    -0.00658   -0.00185   -0.01529
 65 O    -0.00000    0.11762   -0.00056
 66 O     0.00000   -0.00958   -0.00991
 67 Re   -0.00000    0.02588    0.03967
 68 Re    0.00000   -0.06480    0.15962
 69 O     0.16330    0.16652   -0.24019
 70 O    -0.16330    0.16652   -0.24019
 71 O     0.00000   -0.04040   -0.04696
 72 N     0.00000   -1.77765    0.12266
 73 N     0.00000   -0.32922    0.57780
 74 O    -0.00000    0.24886    0.29371
 75 O     0.00000   -0.51576   -0.01103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.734158   24.531705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.869254   25.661058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.969273   26.839829    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.469542   24.415615    ( 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  07:36:56  -4.17   +inf  -611.788619    2      1      
iter:   2  07:39:16  -3.93  -3.19  -611.970038    3      1      
iter:   3  07:41:35  -4.14  -2.39  -611.788361    3      1      
iter:   4  07:43:56  -4.56  -3.14  -611.783709    2      1      
iter:   5  07:46:16  -5.09  -4.02  -611.783601    2      1      
iter:   6  07:48:38  -5.50  -4.33  -611.783640    2      1      
iter:   7  07:50:58  -5.96  -4.59  -611.783629    2      1      
iter:   8  07:53:17  -6.37  -4.64  -611.783711    2      1      
iter:   9  07:55:36  -6.41  -4.19  -611.783538    2      1      
iter:  10  07:57:57  -6.45  -4.23  -611.783583    2      1      
iter:  11  08:00:16  -6.84  -4.33  -611.783553    2      1      
iter:  12  08:02:36  -7.11  -4.65  -611.783585    2      1      
iter:  13  08:04:52  -7.33  -5.09  -611.783580    2      1      
iter:  14  08:07:02  -7.57  -5.10  -611.783606    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730100, -35.061930, -0.055067) |e|*Ang

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

Kinetic:       +582.121882
Potential:     -670.706094
External:        +0.000000
XC:            -549.548414
Entropy (-ST):   -1.675203
Local:          +27.186621
--------------------------
Free energy:   -612.621208
Extrapolated:  -611.783606

Fermi level: -5.21173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25699    0.13583
  0   310     -5.24456    0.12919
  0   311     -5.24122    0.12737
  0   312     -5.21184    0.11117

  1   309     -5.42399    0.39693
  1   310     -5.38180    0.37583
  1   311     -5.32901    0.33939
  1   312     -5.30567    0.31954



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.08731
  1 Re   -0.00000    0.10352   -2.92959
  2 Re    0.00000   -0.02512    1.93586
  3 O     3.38374    0.00138   -0.48933
  4 O    -3.38374    0.00138   -0.48933
  5 O     0.00000   -0.12595    3.46673
  6 O    -0.00000    0.10291   -3.01050
  7 Re    0.00000   -0.04585   -0.25319
  8 Re   -0.00000    0.33298   -0.97267
  9 O     3.41709   -0.06494   -0.15527
 10 O    -3.41709   -0.06494   -0.15527
 11 O    -0.00000    0.20803    2.72741
 12 O     0.00000    0.00352    0.04684
 13 Re    0.00000   -0.01363   -0.12359
 14 Re    0.00000    0.00247    0.01491
 15 O     0.00199   -0.00599   -0.00283
 16 O    -0.00199   -0.00599   -0.00283
 17 O     0.00000   -0.44425   -0.14672
 18 O     0.00000    0.00223   -0.01149
 19 Re    0.00000   -0.00925    0.00580
 20 Re   -0.00000    1.22238   -0.32437
 21 O     0.03545    0.07690    0.11946
 22 O    -0.03545    0.07690    0.11946
 23 O     0.00000   -0.01258    0.02023
 24 O    -0.00000    0.01187    0.10671
 25 Re    0.00000   -0.01276   -2.98495
 26 Re    0.00000   -0.00285    2.04271
 27 O     3.38851   -0.04313   -0.45105
 28 O    -3.38851   -0.04313   -0.45105
 29 O    -0.00000    0.05955    3.46261
 30 O     0.00000   -0.03024   -3.05398
 31 Re    0.00000   -0.03955   -0.21609
 32 Re    0.00000   -0.21136   -1.09926
 33 O     3.57757   -0.04132   -0.26188
 34 O    -3.57757   -0.04132   -0.26188
 35 O     0.00000   -0.04971    2.91466
 36 O     0.00000   -0.05326    0.05543
 37 Re    0.00000   -0.05491   -0.05465
 38 Re    0.00000   -0.00703    0.00456
 39 O    -0.00409   -0.01106   -0.00734
 40 O     0.00409   -0.01106   -0.00734
 41 O    -0.00000    0.11309    0.08553
 42 O    -0.00000    0.02469   -0.00200
 43 Re    0.00000   -0.04915   -0.03733
 44 Re   -0.00000    0.47404   -0.45650
 45 O     0.08288    0.24483   -0.06163
 46 O    -0.08288    0.24483   -0.06163
 47 O     0.00000   -0.02804    0.03110
 48 O     0.00000   -0.02611    0.11749
 49 Re    0.00000   -0.05541   -2.93760
 50 Re   -0.00000    0.02757    1.93396
 51 O     3.38313    0.04181   -0.45185
 52 O    -3.38313    0.04181   -0.45185
 53 O     0.00000   -0.00571    3.50474
 54 O     0.00000   -0.06932   -3.00305
 55 Re   -0.00000    0.06617   -0.15818
 56 Re    0.00000   -0.00035   -0.43025
 57 O     3.43779    0.08841   -0.14568
 58 O    -3.43779    0.08841   -0.14568
 59 O     0.00000   -0.11192    2.64476
 60 O     0.00000   -0.02339   -0.04526
 61 Re   -0.00000    0.02212    0.11284
 62 Re    0.00000   -0.00193   -0.00950
 63 O     0.00654   -0.00189   -0.01551
 64 O    -0.00654   -0.00189   -0.01551
 65 O    -0.00000    0.11766   -0.00067
 66 O     0.00000   -0.00948   -0.00966
 67 Re   -0.00000    0.02600    0.04000
 68 Re    0.00000   -0.06634    0.15907
 69 O     0.16337    0.16656   -0.23996
 70 O    -0.16337    0.16656   -0.23996
 71 O     0.00000   -0.04061   -0.04674
 72 N     0.00000   -1.75207    0.19511
 73 N     0.00000   -0.33582    0.41005
 74 O    -0.00000    0.27529    0.39078
 75 O     0.00000   -0.52611   -0.02363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.733839   24.530825    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.872332   25.659783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.971677   26.838066    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.470443   24.415266    ( 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  08:33:17  -4.11   +inf  -611.817690    3      1      
iter:   2  08:35:36  -3.03  -2.73  -613.747265    3      1      
iter:   3  08:37:58  -3.33  -1.89  -611.782877    3      1      
iter:   4  08:40:18  -4.06  -3.64  -611.782528    2      1      
iter:   5  08:42:37  -4.54  -3.81  -611.782240    2      1      
iter:   6  08:44:58  -4.93  -4.05  -611.782192    2      1      
iter:   7  08:47:17  -5.24  -4.41  -611.782091    2      1      
iter:   8  08:49:36  -5.49  -4.58  -611.782033    2      1      
iter:   9  08:51:55  -5.99  -4.20  -611.782160    2      1      
iter:  10  08:54:14  -6.15  -4.24  -611.782060    2      1      
iter:  11  08:56:33  -6.42  -4.51  -611.782066    2      1      
iter:  12  08:58:52  -6.61  -4.48  -611.782047    2      1      
iter:  13  09:01:11  -6.67  -4.70  -611.782012    2      1      
iter:  14  09:03:29  -6.86  -4.83  -611.781974    2      1      
iter:  15  09:05:38  -7.33  -4.64  -611.782025    2      1      
iter:  16  09:07:48  -7.32  -4.71  -611.781989    2      1      
iter:  17  09:09:58  -7.55  -4.86  -611.782001    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730105, -35.061029, -0.055009) |e|*Ang

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

Kinetic:       +582.232789
Potential:     -670.791761
External:        +0.000000
XC:            -549.572336
Entropy (-ST):   -1.675223
Local:          +27.186919
--------------------------
Free energy:   -612.619613
Extrapolated:  -611.782001

Fermi level: -5.21148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25671    0.13582
  0   310     -5.24426    0.12916
  0   311     -5.24092    0.12735
  0   312     -5.21152    0.11113

  1   309     -5.42382    0.39696
  1   310     -5.38159    0.37586
  1   311     -5.32877    0.33941
  1   312     -5.30542    0.31955



Forces in eV/Ang:
  0 O    -0.00000    0.00748    0.08677
  1 Re   -0.00000    0.10342   -2.92883
  2 Re    0.00000   -0.02511    1.93823
  3 O     3.38369    0.00138   -0.48877
  4 O    -3.38369    0.00138   -0.48877
  5 O     0.00000   -0.12587    3.46784
  6 O    -0.00000    0.10291   -3.00913
  7 Re    0.00000   -0.04587   -0.25345
  8 Re   -0.00000    0.33315   -0.97222
  9 O     3.41700   -0.06498   -0.15551
 10 O    -3.41700   -0.06498   -0.15551
 11 O    -0.00000    0.20792    2.72724
 12 O     0.00000    0.00376    0.04701
 13 Re    0.00000   -0.01304   -0.12400
 14 Re    0.00000    0.00246    0.01485
 15 O     0.00198   -0.00598   -0.00307
 16 O    -0.00198   -0.00598   -0.00307
 17 O     0.00000   -0.44406   -0.14940
 18 O     0.00000    0.00231   -0.01194
 19 Re    0.00000   -0.00909    0.00676
 20 Re   -0.00000    1.22044   -0.32717
 21 O     0.03502    0.07704    0.11974
 22 O    -0.03502    0.07704    0.11974
 23 O     0.00000   -0.01271    0.02016
 24 O    -0.00000    0.01187    0.10612
 25 Re    0.00000   -0.01270   -2.98424
 26 Re    0.00000   -0.00285    2.04509
 27 O     3.38846   -0.04314   -0.45050
 28 O    -3.38846   -0.04314   -0.45050
 29 O    -0.00000    0.05950    3.46381
 30 O     0.00000   -0.03025   -3.05268
 31 Re    0.00000   -0.03956   -0.21632
 32 Re    0.00000   -0.21137   -1.09886
 33 O     3.57755   -0.04131   -0.26211
 34 O    -3.57755   -0.04131   -0.26211
 35 O     0.00000   -0.04969    2.91461
 36 O     0.00000   -0.05333    0.05541
 37 Re    0.00000   -0.05573   -0.05486
 38 Re    0.00000   -0.00697    0.00465
 39 O    -0.00404   -0.01104   -0.00771
 40 O     0.00404   -0.01104   -0.00771
 41 O    -0.00000    0.11361    0.08603
 42 O    -0.00000    0.02474   -0.00210
 43 Re    0.00000   -0.04894   -0.03721
 44 Re   -0.00000    0.47389   -0.47005
 45 O     0.08347    0.24555   -0.06211
 46 O    -0.08347    0.24555   -0.06211
 47 O     0.00000   -0.02804    0.03137
 48 O     0.00000   -0.02607    0.11690
 49 Re    0.00000   -0.05538   -2.93686
 50 Re   -0.00000    0.02756    1.93634
 51 O     3.38307    0.04181   -0.45130
 52 O    -3.38307    0.04181   -0.45130
 53 O     0.00000   -0.00573    3.50615
 54 O     0.00000   -0.06929   -3.00164
 55 Re   -0.00000    0.06619   -0.15847
 56 Re    0.00000   -0.00041   -0.42988
 57 O     3.43775    0.08844   -0.14592
 58 O    -3.43775    0.08844   -0.14592
 59 O     0.00000   -0.11186    2.64465
 60 O     0.00000   -0.02355   -0.04511
 61 Re   -0.00000    0.02180    0.11316
 62 Re    0.00000   -0.00195   -0.00953
 63 O     0.00658   -0.00192   -0.01580
 64 O    -0.00658   -0.00192   -0.01580
 65 O    -0.00000    0.11763   -0.00094
 66 O     0.00000   -0.00953   -0.01014
 67 Re   -0.00000    0.02583    0.04027
 68 Re    0.00000   -0.06582    0.15873
 69 O     0.16443    0.16751   -0.24183
 70 O    -0.16443    0.16751   -0.24183
 71 O     0.00000   -0.04076   -0.04687
 72 N     0.00000   -1.75098    0.18796
 73 N     0.00000   -0.34807    0.35664
 74 O    -0.00000    0.28415    0.42966
 75 O     0.00000   -0.52209   -0.01170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.731400   24.528418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.877882   25.656561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.980499   26.834273    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.470434   24.415057    ( 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  09:21:52  -3.38   +inf  -611.812699    3      1      
iter:   2  09:24:12  -3.15  -2.79  -613.115202    4      1      
iter:   3  09:26:30  -3.43  -1.97  -611.792294    3      1      
iter:   4  09:28:49  -3.95  -3.02  -611.784732    3      1      
iter:   5  09:31:08  -4.56  -3.87  -611.784340    2      1      
iter:   6  09:33:27  -4.89  -4.15  -611.784201    2      1      
iter:   7  09:35:45  -5.20  -4.23  -611.784139    2      1      
iter:   8  09:38:04  -5.39  -4.41  -611.784165    2      1      
iter:   9  09:40:24  -5.98  -3.83  -611.784331    2      1      
iter:  10  09:42:44  -5.99  -3.96  -611.784137    2      1      
iter:  11  09:45:05  -6.25  -4.43  -611.784074    2      1      
iter:  12  09:47:25  -6.40  -4.52  -611.784082    2      1      
iter:  13  09:49:45  -6.57  -4.77  -611.784057    2      1      
iter:  14  09:52:04  -6.83  -4.74  -611.784047    2      1      
iter:  15  09:54:25  -6.93  -4.63  -611.784336    2      1      
iter:  16  09:56:45  -6.87  -3.98  -611.784069    2      1      
iter:  17  09:59:05  -7.25  -4.97  -611.784069    2      1      
iter:  18  10:01:23  -7.45  -4.98  -611.784084    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730095, -35.058079, -0.057648) |e|*Ang

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

Kinetic:       +582.352388
Potential:     -670.886592
External:        +0.000000
XC:            -549.597399
Entropy (-ST):   -1.675156
Local:          +27.185097
--------------------------
Free energy:   -612.621662
Extrapolated:  -611.784084

Fermi level: -5.21403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.25940    0.13590
  0   310     -5.24667    0.12909
  0   311     -5.24363    0.12744
  0   312     -5.21390    0.11104

  1   309     -5.42651    0.39702
  1   310     -5.38418    0.37588
  1   311     -5.33137    0.33945
  1   312     -5.30803    0.31960



Forces in eV/Ang:
  0 O    -0.00000    0.00751    0.08718
  1 Re   -0.00000    0.10344   -2.92955
  2 Re    0.00000   -0.02515    1.93661
  3 O     3.38412    0.00138   -0.48929
  4 O    -3.38412    0.00138   -0.48929
  5 O     0.00000   -0.12598    3.46710
  6 O    -0.00000    0.10294   -3.00854
  7 Re    0.00000   -0.04587   -0.25224
  8 Re   -0.00000    0.33340   -0.97201
  9 O     3.41691   -0.06495   -0.15502
 10 O    -3.41691   -0.06495   -0.15502
 11 O    -0.00000    0.20794    2.72787
 12 O     0.00000    0.00339    0.04669
 13 Re    0.00000   -0.01243   -0.12344
 14 Re    0.00000    0.00270    0.01540
 15 O     0.00208   -0.00608   -0.00274
 16 O    -0.00208   -0.00608   -0.00274
 17 O     0.00000   -0.44112   -0.15517
 18 O     0.00000    0.00215   -0.01106
 19 Re    0.00000   -0.00952    0.00732
 20 Re   -0.00000    1.21726   -0.34000
 21 O     0.03412    0.07576    0.11839
 22 O    -0.03412    0.07576    0.11839
 23 O     0.00000   -0.01212    0.01901
 24 O    -0.00000    0.01185    0.10651
 25 Re    0.00000   -0.01260   -2.98498
 26 Re    0.00000   -0.00284    2.04345
 27 O     3.38889   -0.04312   -0.45102
 28 O    -3.38889   -0.04312   -0.45102
 29 O    -0.00000    0.05951    3.46319
 30 O     0.00000   -0.03024   -3.05208
 31 Re    0.00000   -0.03947   -0.21517
 32 Re    0.00000   -0.21150   -1.09866
 33 O     3.57749   -0.04131   -0.26163
 34 O    -3.57749   -0.04131   -0.26163
 35 O     0.00000   -0.04973    2.91535
 36 O     0.00000   -0.05267    0.05512
 37 Re    0.00000   -0.05732   -0.05271
 38 Re    0.00000   -0.00700    0.00475
 39 O    -0.00403   -0.01098   -0.00745
 40 O     0.00403   -0.01098   -0.00745
 41 O    -0.00000    0.11341    0.08567
 42 O    -0.00000    0.02464   -0.00184
 43 Re    0.00000   -0.04981   -0.03537
 44 Re   -0.00000    0.47197   -0.47936
 45 O     0.08580    0.24730   -0.06334
 46 O    -0.08580    0.24730   -0.06334
 47 O     0.00000   -0.02845    0.03121
 48 O     0.00000   -0.02607    0.11734
 49 Re    0.00000   -0.05552   -2.93760
 50 Re   -0.00000    0.02758    1.93470
 51 O     3.38351    0.04180   -0.45182
 52 O    -3.38351    0.04180   -0.45182
 53 O     0.00000   -0.00558    3.50518
 54 O     0.00000   -0.06930   -3.00107
 55 Re   -0.00000    0.06610   -0.15725
 56 Re    0.00000   -0.00054   -0.42998
 57 O     3.43769    0.08846   -0.14543
 58 O    -3.43769    0.08846   -0.14543
 59 O     0.00000   -0.11186    2.64528
 60 O     0.00000   -0.02355   -0.04457
 61 Re   -0.00000    0.02184    0.11405
 62 Re    0.00000   -0.00214   -0.00925
 63 O     0.00657   -0.00190   -0.01548
 64 O    -0.00657   -0.00190   -0.01548
 65 O    -0.00000    0.11785    0.00026
 66 O     0.00000   -0.00917   -0.00911
 67 Re   -0.00000    0.02690    0.04092
 68 Re    0.00000   -0.06905    0.15727
 69 O     0.16485    0.16782   -0.24142
 70 O    -0.16485    0.16782   -0.24142
 71 O     0.00000   -0.04097   -0.04792
 72 N     0.00000   -1.73533    0.20936
 73 N     0.00000   -0.37208    0.27154
 74 O    -0.00000    0.32911    0.46367
 75 O     0.00000   -0.52264   -0.00257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.725877   24.525820    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.881645   25.652862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.993445   26.830295    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.467577   24.415256    ( 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  10:06:26  -3.15   +inf  -611.796512    2      1      
iter:   2  10:08:46  -3.86  -3.44  -611.834649    3      1      
iter:   3  10:11:05  -4.24  -2.74  -611.797894    2      1      
iter:   4  10:13:25  -4.63  -3.23  -611.795401    2      1      
iter:   5  10:15:45  -5.01  -3.94  -611.795266    2      1      
iter:   6  10:18:05  -5.11  -4.22  -611.795213    2      1      
iter:   7  10:20:25  -5.29  -4.31  -611.795158    2      1      
iter:   8  10:22:44  -5.57  -4.35  -611.795363    2      1      
iter:   9  10:25:03  -5.92  -3.96  -611.795174    2      1      
iter:  10  10:27:22  -6.01  -3.77  -611.795181    2      1      
iter:  11  10:29:41  -6.28  -4.07  -611.795121    2      1      
iter:  12  10:32:01  -6.58  -4.69  -611.795132    2      1      
iter:  13  10:34:20  -6.77  -4.71  -611.795111    2      1      
iter:  14  10:36:40  -6.81  -4.62  -611.795153    2      1      
iter:  15  10:39:00  -7.14  -4.77  -611.795098    2      1      
iter:  16  10:41:17  -7.33  -4.46  -611.795130    2      1      
iter:  17  10:43:27  -7.53  -4.68  -611.795140    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730089, -35.054233, -0.062279) |e|*Ang

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

Kinetic:       +582.442501
Potential:     -670.967848
External:        +0.000000
XC:            -549.615125
Entropy (-ST):   -1.675058
Local:          +27.182861
--------------------------
Free energy:   -612.632669
Extrapolated:  -611.795140

Fermi level: -5.21851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26376    0.13583
  0   310     -5.25131    0.12917
  0   311     -5.24798    0.12737
  0   312     -5.21857    0.11115

  1   309     -5.43073    0.39691
  1   310     -5.38859    0.37584
  1   311     -5.33620    0.33973
  1   312     -5.31258    0.31966



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.08756
  1 Re   -0.00000    0.10354   -2.92978
  2 Re    0.00000   -0.02511    1.93552
  3 O     3.38318    0.00138   -0.48940
  4 O    -3.38318    0.00138   -0.48940
  5 O     0.00000   -0.12597    3.46718
  6 O    -0.00000    0.10287   -3.01113
  7 Re    0.00000   -0.04580   -0.25351
  8 Re   -0.00000    0.33333   -0.97224
  9 O     3.41716   -0.06496   -0.15536
 10 O    -3.41716   -0.06496   -0.15536
 11 O    -0.00000    0.20797    2.72692
 12 O     0.00000    0.00301    0.04464
 13 Re    0.00000   -0.01106   -0.12374
 14 Re    0.00000    0.00248    0.01417
 15 O     0.00206   -0.00598   -0.00289
 16 O    -0.00206   -0.00598   -0.00289
 17 O     0.00000   -0.43593   -0.16193
 18 O     0.00000    0.00256   -0.01122
 19 Re    0.00000   -0.00977    0.00944
 20 Re   -0.00000    1.21185   -0.35826
 21 O     0.03351    0.07333    0.11488
 22 O    -0.03351    0.07333    0.11488
 23 O     0.00000   -0.01221    0.01706
 24 O    -0.00000    0.01188    0.10687
 25 Re    0.00000   -0.01260   -2.98528
 26 Re    0.00000   -0.00289    2.04237
 27 O     3.38797   -0.04312   -0.45113
 28 O    -3.38797   -0.04312   -0.45113
 29 O    -0.00000    0.05955    3.46328
 30 O     0.00000   -0.03019   -3.05458
 31 Re    0.00000   -0.03949   -0.21648
 32 Re    0.00000   -0.21159   -1.09878
 33 O     3.57777   -0.04124   -0.26199
 34 O    -3.57777   -0.04124   -0.26199
 35 O     0.00000   -0.04979    2.91421
 36 O     0.00000   -0.05172    0.05292
 37 Re    0.00000   -0.05878   -0.05043
 38 Re    0.00000   -0.00697    0.00402
 39 O    -0.00390   -0.01093   -0.00754
 40 O     0.00390   -0.01093   -0.00754
 41 O    -0.00000    0.11254    0.08356
 42 O    -0.00000    0.02454   -0.00203
 43 Re    0.00000   -0.04911   -0.03452
 44 Re   -0.00000    0.46675   -0.49374
 45 O     0.08857    0.24797   -0.06666
 46 O    -0.08857    0.24797   -0.06666
 47 O     0.00000   -0.02833    0.03024
 48 O     0.00000   -0.02609    0.11776
 49 Re    0.00000   -0.05569   -2.93784
 50 Re   -0.00000    0.02758    1.93364
 51 O     3.38259    0.04181   -0.45192
 52 O    -3.38259    0.04181   -0.45192
 53 O     0.00000   -0.00553    3.50518
 54 O     0.00000   -0.06933   -3.00365
 55 Re   -0.00000    0.06615   -0.15858
 56 Re    0.00000   -0.00049   -0.43087
 57 O     3.43794    0.08848   -0.14581
 58 O    -3.43794    0.08848   -0.14581
 59 O     0.00000   -0.11190    2.64413
 60 O     0.00000   -0.02388   -0.04466
 61 Re   -0.00000    0.02125    0.11242
 62 Re    0.00000   -0.00191   -0.01008
 63 O     0.00646   -0.00200   -0.01542
 64 O    -0.00646   -0.00200   -0.01542
 65 O    -0.00000    0.11634   -0.00022
 66 O     0.00000   -0.00956   -0.00932
 67 Re   -0.00000    0.02701    0.04127
 68 Re    0.00000   -0.07210    0.15648
 69 O     0.16276    0.16530   -0.23861
 70 O    -0.16276    0.16530   -0.23861
 71 O     0.00000   -0.04062   -0.04914
 72 N     0.00000   -1.70028    0.23482
 73 N     0.00000   -0.39742    0.30821
 74 O    -0.00000    0.28737    0.42836
 75 O     0.00000   -0.50987    0.01509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.724846   24.525212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.878937   25.652292    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.998555   26.829263    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.465924   24.415415    ( 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  10:48:30  -3.78   +inf  -611.844348    3      1      
iter:   2  10:50:49  -2.92  -2.68  -614.256198    3      1      
iter:   3  10:53:09  -3.23  -1.84  -611.800366    3      1      
iter:   4  10:55:30  -3.97  -3.62  -611.799773    2      1      
iter:   5  10:57:51  -4.43  -3.96  -611.799793    2      1      
iter:   6  11:00:11  -4.78  -4.03  -611.799754    2      1      
iter:   7  11:02:30  -5.08  -4.22  -611.799556    2      1      
iter:   8  11:04:49  -5.31  -4.44  -611.799431    2      1      
iter:   9  11:07:08  -5.94  -4.06  -611.799864    2      1      
iter:  10  11:09:28  -5.90  -3.85  -611.799406    2      1      
iter:  11  11:11:48  -6.16  -4.40  -611.799452    2      1      
iter:  12  11:14:08  -6.35  -4.30  -611.799408    2      1      
iter:  13  11:16:30  -6.57  -4.65  -611.799375    2      1      
iter:  14  11:18:49  -6.81  -4.76  -611.799373    2      1      
iter:  15  11:21:07  -7.14  -4.60  -611.799496    2      1      
iter:  16  11:23:17  -7.09  -4.29  -611.799399    2      1      
iter:  17  11:25:28  -7.21  -4.76  -611.799429    2      1      
iter:  18  11:27:38  -7.37  -4.67  -611.799426    2      1      
iter:  19  11:29:49  -7.54  -5.05  -611.799426    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730104, -35.054930, -0.062990) |e|*Ang

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

Kinetic:       +582.481073
Potential:     -671.003789
External:        +0.000000
XC:            -549.622158
Entropy (-ST):   -1.675121
Local:          +27.183008
--------------------------
Free energy:   -612.636987
Extrapolated:  -611.799426

Fermi level: -5.21887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26427    0.13591
  0   310     -5.25143    0.12904
  0   311     -5.24851    0.12746
  0   312     -5.21865    0.11099

  1   309     -5.43135    0.39702
  1   310     -5.38908    0.37591
  1   311     -5.33636    0.33957
  1   312     -5.31289    0.31961



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.08688
  1 Re   -0.00000    0.10380   -2.92974
  2 Re    0.00000   -0.02513    1.93820
  3 O     3.38387    0.00138   -0.48933
  4 O    -3.38387    0.00138   -0.48933
  5 O     0.00000   -0.12591    3.46784
  6 O    -0.00000    0.10295   -3.00846
  7 Re    0.00000   -0.04584   -0.25272
  8 Re   -0.00000    0.33339   -0.97182
  9 O     3.41705   -0.06497   -0.15541
 10 O    -3.41705   -0.06497   -0.15541
 11 O    -0.00000    0.20780    2.72757
 12 O     0.00000    0.00303    0.04532
 13 Re    0.00000   -0.01026   -0.12271
 14 Re    0.00000    0.00263    0.01532
 15 O     0.00225   -0.00605   -0.00269
 16 O    -0.00225   -0.00605   -0.00269
 17 O     0.00000   -0.43358   -0.16417
 18 O     0.00000    0.00225   -0.01071
 19 Re    0.00000   -0.00999    0.00944
 20 Re   -0.00000    1.20021   -0.35714
 21 O     0.03262    0.07377    0.11560
 22 O    -0.03262    0.07377    0.11560
 23 O     0.00000   -0.01198    0.01719
 24 O    -0.00000    0.01194    0.10621
 25 Re    0.00000   -0.01270   -2.98519
 26 Re    0.00000   -0.00288    2.04507
 27 O     3.38864   -0.04311   -0.45105
 28 O    -3.38864   -0.04311   -0.45105
 29 O    -0.00000    0.05970    3.46386
 30 O     0.00000   -0.03024   -3.05197
 31 Re    0.00000   -0.03946   -0.21569
 32 Re    0.00000   -0.21192   -1.09825
 33 O     3.57766   -0.04119   -0.26208
 34 O    -3.57766   -0.04119   -0.26208
 35 O     0.00000   -0.04974    2.91505
 36 O     0.00000   -0.05122    0.05293
 37 Re    0.00000   -0.05917   -0.04822
 38 Re    0.00000   -0.00683    0.00499
 39 O    -0.00373   -0.01085   -0.00755
 40 O     0.00373   -0.01085   -0.00755
 41 O    -0.00000    0.11228    0.08210
 42 O    -0.00000    0.02436   -0.00178
 43 Re    0.00000   -0.04932   -0.03292
 44 Re   -0.00000    0.46326   -0.49561
 45 O     0.08902    0.24725   -0.06710
 46 O    -0.08902    0.24725   -0.06710
 47 O     0.00000   -0.02863    0.03024
 48 O     0.00000   -0.02607    0.11722
 49 Re    0.00000   -0.05588   -2.93776
 50 Re   -0.00000    0.02757    1.93630
 51 O     3.38326    0.04181   -0.45186
 52 O    -3.38326    0.04181   -0.45186
 53 O     0.00000   -0.00565    3.50580
 54 O     0.00000   -0.06933   -3.00094
 55 Re   -0.00000    0.06614   -0.15783
 56 Re    0.00000   -0.00026   -0.43039
 57 O     3.43780    0.08848   -0.14592
 58 O    -3.43780    0.08848   -0.14592
 59 O     0.00000   -0.11178    2.64487
 60 O     0.00000   -0.02388   -0.04394
 61 Re   -0.00000    0.02061    0.11229
 62 Re    0.00000   -0.00223   -0.00910
 63 O     0.00659   -0.00206   -0.01544
 64 O    -0.00659   -0.00206   -0.01544
 65 O    -0.00000    0.11679    0.00175
 66 O     0.00000   -0.00917   -0.00901
 67 Re   -0.00000    0.02723    0.04156
 68 Re    0.00000   -0.07175    0.15621
 69 O     0.16102    0.16442   -0.23630
 70 O    -0.16102    0.16442   -0.23630
 71 O     0.00000   -0.04031   -0.04883
 72 N     0.00000   -1.70735    0.19913
 73 N     0.00000   -0.30732    0.35550
 74 O    -0.00000    0.27482    0.41969
 75 O     0.00000   -0.50954    0.02312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.727712   24.522688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.879133   25.649970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.002245   26.827218    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.466840   24.415549    ( 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  11:35:41  -3.99   +inf  -611.798645    2      1      
iter:   2  11:38:01  -3.82  -3.17  -612.057527    3      1      
iter:   3  11:40:22  -4.06  -2.31  -611.792839    3      1      
iter:   4  11:42:43  -4.74  -3.87  -611.792720    2      1      
iter:   5  11:45:02  -5.20  -4.24  -611.792689    2      1      
iter:   6  11:47:20  -5.43  -4.50  -611.792630    2      1      
iter:   7  11:49:40  -5.67  -4.58  -611.792682    2      1      
iter:   8  11:52:01  -6.16  -4.59  -611.792623    2      1      
iter:   9  11:54:20  -6.25  -3.94  -611.792677    2      1      
iter:  10  11:56:40  -6.54  -4.48  -611.792687    2      1      
iter:  11  11:59:00  -6.83  -4.39  -611.792647    2      1      
iter:  12  12:01:19  -6.96  -4.82  -611.792628    2      1      
iter:  13  12:03:39  -7.23  -4.99  -611.792636    1      1      
iter:  14  12:05:59  -7.52  -5.09  -611.792600    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730131, -35.054005, -0.065863) |e|*Ang

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

Kinetic:       +582.523046
Potential:     -671.036497
External:        +0.000000
XC:            -549.624451
Entropy (-ST):   -1.675282
Local:          +27.182943
--------------------------
Free energy:   -612.630241
Extrapolated:  -611.792600

Fermi level: -5.22092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26646    0.13598
  0   310     -5.25314    0.12886
  0   311     -5.25071    0.12754
  0   312     -5.22026    0.11074

  1   309     -5.43390    0.39723
  1   310     -5.39141    0.37607
  1   311     -5.33804    0.33927
  1   312     -5.31486    0.31954



Forces in eV/Ang:
  0 O    -0.00000    0.00748    0.08659
  1 Re   -0.00000    0.10402   -2.92795
  2 Re    0.00000   -0.02517    1.93998
  3 O     3.38472    0.00138   -0.48817
  4 O    -3.38472    0.00138   -0.48817
  5 O     0.00000   -0.12618    3.46931
  6 O    -0.00000    0.10321   -3.00476
  7 Re    0.00000   -0.04587   -0.25081
  8 Re   -0.00000    0.33386   -0.97030
  9 O     3.41696   -0.06498   -0.15446
 10 O    -3.41696   -0.06498   -0.15446
 11 O    -0.00000    0.20786    2.72745
 12 O     0.00000    0.00278    0.04510
 13 Re    0.00000   -0.00958   -0.12323
 14 Re    0.00000    0.00311    0.01573
 15 O     0.00212   -0.00617   -0.00211
 16 O    -0.00212   -0.00617   -0.00211
 17 O     0.00000   -0.43402   -0.17060
 18 O     0.00000    0.00194   -0.01001
 19 Re    0.00000   -0.01035    0.00903
 20 Re   -0.00000    1.19278   -0.37674
 21 O     0.03269    0.07423    0.11667
 22 O    -0.03269    0.07423    0.11667
 23 O     0.00000   -0.01215    0.01658
 24 O    -0.00000    0.01190    0.10593
 25 Re    0.00000   -0.01269   -2.98330
 26 Re    0.00000   -0.00289    2.04671
 27 O     3.38950   -0.04313   -0.44990
 28 O    -3.38950   -0.04313   -0.44990
 29 O    -0.00000    0.05982    3.46536
 30 O     0.00000   -0.03021   -3.04826
 31 Re    0.00000   -0.03939   -0.21386
 32 Re    0.00000   -0.21214   -1.09702
 33 O     3.57764   -0.04122   -0.26108
 34 O    -3.57764   -0.04122   -0.26108
 35 O     0.00000   -0.04981    2.91540
 36 O     0.00000   -0.05078    0.05268
 37 Re    0.00000   -0.06048   -0.04700
 38 Re    0.00000   -0.00694    0.00454
 39 O    -0.00405   -0.01094   -0.00708
 40 O     0.00405   -0.01094   -0.00708
 41 O    -0.00000    0.11242    0.08204
 42 O    -0.00000    0.02435   -0.00294
 43 Re    0.00000   -0.04978   -0.03139
 44 Re   -0.00000    0.47033   -0.48375
 45 O     0.09202    0.25058   -0.07159
 46 O    -0.09202    0.25058   -0.07159
 47 O     0.00000   -0.02907    0.02982
 48 O     0.00000   -0.02607    0.11693
 49 Re    0.00000   -0.05613   -2.93599
 50 Re   -0.00000    0.02763    1.93807
 51 O     3.38412    0.04183   -0.45070
 52 O    -3.38412    0.04183   -0.45070
 53 O     0.00000   -0.00553    3.50665
 54 O     0.00000   -0.06956   -2.99741
 55 Re   -0.00000    0.06607   -0.15602
 56 Re    0.00000   -0.00040   -0.42942
 57 O     3.43773    0.08851   -0.14490
 58 O    -3.43773    0.08851   -0.14490
 59 O     0.00000   -0.11175    2.64505
 60 O     0.00000   -0.02387   -0.04472
 61 Re   -0.00000    0.02050    0.11266
 62 Re    0.00000   -0.00260   -0.00909
 63 O     0.00649   -0.00189   -0.01486
 64 O    -0.00649   -0.00189   -0.01486
 65 O    -0.00000    0.11868    0.00369
 66 O     0.00000   -0.00837   -0.00860
 67 Re   -0.00000    0.02746    0.04287
 68 Re    0.00000   -0.07243    0.15671
 69 O     0.16160    0.16507   -0.23719
 70 O    -0.16160    0.16507   -0.23719
 71 O     0.00000   -0.04044   -0.04951
 72 N     0.00000   -1.76947    0.21504
 73 N     0.00000   -0.31013    0.45014
 74 O    -0.00000    0.25744    0.38441
 75 O     0.00000   -0.52021    0.00432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.743947   24.515657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.879854   25.644056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.004439   26.820969    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.473303   24.415093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:19:01  -2.94   +inf  -612.048341    3      1      
iter:   2  12:21:21  -2.09  -2.30  -624.833326    3      1      
iter:   3  12:23:40  -2.53  -1.50  -611.803389    3      1      
iter:   4  12:26:00  -3.15  -2.67  -611.756618    2      1      
iter:   5  12:28:20  -3.53  -3.29  -611.755402    3      1      
iter:   6  12:30:40  -3.96  -3.46  -611.754674    2      1      
iter:   7  12:33:00  -4.29  -3.62  -611.754186    3      1      
iter:   8  12:35:20  -4.55  -3.86  -611.753964    2      1      
iter:   9  12:37:40  -4.93  -3.99  -611.753797    2      1      
iter:  10  12:40:00  -5.05  -3.84  -611.754199    2      1      
iter:  11  12:42:20  -5.41  -3.81  -611.753672    2      1      
iter:  12  12:44:40  -5.58  -4.21  -611.753684    2      1      
iter:  13  12:47:01  -5.88  -4.22  -611.753700    2      1      
iter:  14  12:49:20  -6.15  -4.44  -611.753677    2      1      
iter:  15  12:51:39  -6.34  -4.31  -611.753700    2      1      
iter:  16  12:54:00  -6.25  -4.55  -611.753940    2      1      
iter:  17  12:56:19  -6.68  -4.03  -611.753704    2      1      
iter:  18  12:58:39  -6.95  -4.74  -611.753728    2      1      
iter:  19  13:00:59  -7.09  -4.90  -611.753729    2      1      
iter:  20  13:03:19  -7.23  -4.81  -611.753701    2      1      
iter:  21  13:05:35  -7.42  -4.69  -611.753721    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730098, -35.055957, -0.063073) |e|*Ang

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

Kinetic:       +582.841746
Potential:     -671.265202
External:        +0.000000
XC:            -549.678001
Entropy (-ST):   -1.675509
Local:          +27.185490
--------------------------
Free energy:   -612.591476
Extrapolated:  -611.753721

Fermi level: -5.21938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26453    0.13578
  0   310     -5.25244    0.12932
  0   311     -5.24878    0.12733
  0   312     -5.21960    0.11123

  1   309     -5.43169    0.39695
  1   310     -5.38946    0.37584
  1   311     -5.33639    0.33918
  1   312     -5.31322    0.31946



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.08677
  1 Re   -0.00000    0.10364   -2.92991
  2 Re    0.00000   -0.02512    1.93490
  3 O     3.38410    0.00136   -0.48984
  4 O    -3.38410    0.00136   -0.48984
  5 O     0.00000   -0.12628    3.46779
  6 O    -0.00000    0.10294   -3.00911
  7 Re    0.00000   -0.04595   -0.25251
  8 Re   -0.00000    0.33421   -0.97131
  9 O     3.41675   -0.06498   -0.15459
 10 O    -3.41675   -0.06498   -0.15459
 11 O    -0.00000    0.20808    2.72712
 12 O     0.00000    0.00315    0.04562
 13 Re    0.00000   -0.00941   -0.12761
 14 Re    0.00000    0.00287    0.01533
 15 O     0.00247   -0.00619   -0.00270
 16 O    -0.00247   -0.00619   -0.00270
 17 O     0.00000   -0.44464   -0.18902
 18 O     0.00000    0.00292   -0.01112
 19 Re    0.00000   -0.01030    0.00758
 20 Re   -0.00000    1.20417   -0.43062
 21 O     0.03721    0.07619    0.11915
 22 O    -0.03721    0.07619    0.11915
 23 O     0.00000   -0.01189    0.01958
 24 O    -0.00000    0.01185    0.10602
 25 Re    0.00000   -0.01261   -2.98536
 26 Re    0.00000   -0.00286    2.04181
 27 O     3.38888   -0.04312   -0.45159
 28 O    -3.38888   -0.04312   -0.45159
 29 O    -0.00000    0.05959    3.46400
 30 O     0.00000   -0.03024   -3.05240
 31 Re    0.00000   -0.03942   -0.21549
 32 Re    0.00000   -0.21123   -1.09819
 33 O     3.57756   -0.04134   -0.26113
 34 O    -3.57756   -0.04134   -0.26113
 35 O     0.00000   -0.04982    2.91484
 36 O     0.00000   -0.05227    0.05375
 37 Re    0.00000   -0.06457   -0.05034
 38 Re    0.00000   -0.00692    0.00434
 39 O    -0.00370   -0.01075   -0.00701
 40 O     0.00370   -0.01075   -0.00701
 41 O    -0.00000    0.11460    0.08775
 42 O    -0.00000    0.02520   -0.00261
 43 Re    0.00000   -0.04965   -0.03646
 44 Re   -0.00000    0.49270   -0.46764
 45 O     0.09465    0.25823   -0.07645
 46 O    -0.09465    0.25823   -0.07645
 47 O     0.00000   -0.02963    0.03135
 48 O     0.00000   -0.02610    0.11695
 49 Re    0.00000   -0.05572   -2.93799
 50 Re   -0.00000    0.02758    1.93299
 51 O     3.38350    0.04181   -0.45238
 52 O    -3.38350    0.04181   -0.45238
 53 O     0.00000   -0.00544    3.50557
 54 O     0.00000   -0.06926   -3.00173
 55 Re   -0.00000    0.06609   -0.15746
 56 Re    0.00000   -0.00114   -0.42885
 57 O     3.43779    0.08844   -0.14497
 58 O    -3.43779    0.08844   -0.14497
 59 O     0.00000   -0.11188    2.64500
 60 O     0.00000   -0.02513   -0.04614
 61 Re   -0.00000    0.02249    0.11439
 62 Re    0.00000   -0.00212   -0.00915
 63 O     0.00662   -0.00194   -0.01499
 64 O    -0.00662   -0.00194   -0.01499
 65 O    -0.00000    0.12156    0.00171
 66 O     0.00000   -0.00927   -0.01027
 67 Re   -0.00000    0.02781    0.04236
 68 Re    0.00000   -0.07154    0.16159
 69 O     0.16709    0.16995   -0.24447
 70 O    -0.16709    0.16995   -0.24447
 71 O     0.00000   -0.04188   -0.04798
 72 N     0.00000   -1.83234    0.18518
 73 N     0.00000   -0.28758    0.61574
 74 O    -0.00000    0.25401    0.40775
 75 O     0.00000   -0.52941   -0.03699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.758580   24.511987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.881906   25.641753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.997775   26.818843    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.480313   24.414101    ( 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  13:23:47  -3.10   +inf  -611.723002    2      1      
iter:   2  13:26:07  -3.56  -3.12  -611.989350    3      1      
iter:   3  13:28:28  -3.86  -2.31  -611.719085    2      1      
iter:   4  13:30:50  -4.29  -3.57  -611.719342    2      1      
iter:   5  13:33:11  -4.55  -3.61  -611.718352    3      1      
iter:   6  13:35:33  -4.97  -3.95  -611.718576    2      1      
iter:   7  13:37:54  -5.36  -4.01  -611.718405    2      1      
iter:   8  13:40:15  -5.52  -4.26  -611.718398    2      1      
iter:   9  13:42:35  -5.57  -4.41  -611.718476    2      1      
iter:  10  13:44:55  -5.99  -4.18  -611.718342    2      1      
iter:  11  13:47:15  -6.39  -4.42  -611.718351    2      1      
iter:  12  13:49:34  -6.68  -4.56  -611.718418    2      1      
iter:  13  13:51:55  -6.95  -4.38  -611.718366    2      1      
iter:  14  13:54:14  -7.11  -4.90  -611.718397    2      1      
iter:  15  13:56:35  -7.03  -4.81  -611.718394    2      1      
iter:  16  13:58:55  -7.27  -4.85  -611.718343    2      1      
iter:  17  14:01:16  -7.56  -4.49  -611.718381    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730131, -35.058442, -0.059024) |e|*Ang

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

Kinetic:       +583.134544
Potential:     -671.490556
External:        +0.000000
XC:            -549.711429
Entropy (-ST):   -1.675731
Local:          +27.186925
--------------------------
Free energy:   -612.556247
Extrapolated:  -611.718381

Fermi level: -5.21540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.26053    0.13577
  0   310     -5.24867    0.12942
  0   311     -5.24480    0.12733
  0   312     -5.21579    0.11132

  1   309     -5.42771    0.39694
  1   310     -5.38555    0.37588
  1   311     -5.33196    0.33882
  1   312     -5.30913    0.31935



Forces in eV/Ang:
  0 O    -0.00000    0.00742    0.08705
  1 Re   -0.00000    0.10348   -2.92956
  2 Re    0.00000   -0.02519    1.93599
  3 O     3.38384    0.00137   -0.48934
  4 O    -3.38384    0.00137   -0.48934
  5 O     0.00000   -0.12625    3.46651
  6 O    -0.00000    0.10298   -3.00975
  7 Re    0.00000   -0.04602   -0.25218
  8 Re   -0.00000    0.33492   -0.97195
  9 O     3.41685   -0.06493   -0.15547
 10 O    -3.41685   -0.06493   -0.15547
 11 O    -0.00000    0.20795    2.72704
 12 O     0.00000    0.00309    0.04702
 13 Re    0.00000   -0.01088   -0.12979
 14 Re    0.00000    0.00306    0.01609
 15 O     0.00229   -0.00620   -0.00270
 16 O    -0.00229   -0.00620   -0.00270
 17 O     0.00000   -0.45564   -0.19417
 18 O     0.00000    0.00256   -0.01007
 19 Re    0.00000   -0.00965    0.00231
 20 Re   -0.00000    1.22171   -0.47145
 21 O     0.04096    0.07917    0.11983
 22 O    -0.04096    0.07917    0.11983
 23 O     0.00000   -0.01159    0.02085
 24 O    -0.00000    0.01177    0.10626
 25 Re    0.00000   -0.01249   -2.98492
 26 Re    0.00000   -0.00279    2.04286
 27 O     3.38866   -0.04314   -0.45108
 28 O    -3.38866   -0.04314   -0.45108
 29 O    -0.00000    0.05930    3.46287
 30 O     0.00000   -0.03035   -3.05319
 31 Re    0.00000   -0.03950   -0.21522
 32 Re    0.00000   -0.21089   -1.09902
 33 O     3.57776   -0.04148   -0.26186
 34 O    -3.57776   -0.04148   -0.26186
 35 O     0.00000   -0.04970    2.91497
 36 O     0.00000   -0.05314    0.05615
 37 Re    0.00000   -0.06639   -0.05272
 38 Re    0.00000   -0.00715    0.00465
 39 O    -0.00398   -0.01093   -0.00700
 40 O     0.00398   -0.01093   -0.00700
 41 O    -0.00000    0.11694    0.09400
 42 O    -0.00000    0.02600   -0.00187
 43 Re    0.00000   -0.05104   -0.04021
 44 Re   -0.00000    0.51163   -0.46739
 45 O     0.09554    0.26314   -0.08329
 46 O    -0.09554    0.26314   -0.08329
 47 O     0.00000   -0.02963    0.03202
 48 O     0.00000   -0.02608    0.11706
 49 Re    0.00000   -0.05554   -2.93767
 50 Re   -0.00000    0.02761    1.93408
 51 O     3.38327    0.04180   -0.45188
 52 O    -3.38327    0.04180   -0.45188
 53 O     0.00000   -0.00538    3.50463
 54 O     0.00000   -0.06915   -3.00222
 55 Re   -0.00000    0.06610   -0.15708
 56 Re    0.00000   -0.00175   -0.42825
 57 O     3.43809    0.08835   -0.14570
 58 O    -3.43809    0.08835   -0.14570
 59 O     0.00000   -0.11179    2.64500
 60 O     0.00000   -0.02547   -0.04793
 61 Re   -0.00000    0.02469    0.11743
 62 Re    0.00000   -0.00187   -0.00859
 63 O     0.00651   -0.00180   -0.01536
 64 O    -0.00651   -0.00180   -0.01536
 65 O    -0.00000    0.12565    0.00240
 66 O     0.00000   -0.00837   -0.00953
 67 Re   -0.00000    0.02767    0.04184
 68 Re    0.00000   -0.07335    0.16066
 69 O     0.17202    0.17492   -0.25168
 70 O    -0.17202    0.17492   -0.25168
 71 O     0.00000   -0.04394   -0.04814
 72 N     0.00000   -1.75614    0.23526
 73 N     0.00000   -0.25956    0.62513
 74 O    -0.00000    0.23856    0.42626
 75 O     0.00000   -0.52989   -0.06580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.795575   24.504762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.890269   25.637750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.978822   26.814618    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.498872   24.410470    ( 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  14:28:27  -2.28   +inf  -611.639668    2      1      
iter:   2  14:30:48  -2.96  -3.03  -611.970529    3      1      
iter:   3  14:33:11  -3.39  -2.25  -611.634716    3      1      
iter:   4  14:35:32  -3.70  -3.16  -611.632844    3      1      
iter:   5  14:37:53  -3.84  -3.21  -611.628946    2      1      
iter:   6  14:40:13  -4.12  -3.63  -611.629042    2      1      
iter:   7  14:42:35  -4.58  -3.63  -611.628740    2      1      
iter:   8  14:44:55  -4.81  -3.81  -611.629091    2      1      
iter:   9  14:47:16  -4.90  -3.47  -611.630913    2      1      
iter:  10  14:49:35  -5.04  -3.34  -611.629029    2      1      
iter:  11  14:51:55  -5.20  -3.64  -611.628318    2      1      
iter:  12  14:54:14  -5.71  -4.10  -611.628304    2      1      
iter:  13  14:56:34  -6.09  -4.29  -611.628255    2      1      
iter:  14  14:58:53  -6.28  -4.26  -611.628205    2      1      
iter:  15  15:01:13  -6.29  -4.27  -611.628508    2      1      
iter:  16  15:03:33  -6.30  -3.97  -611.628235    2      1      
iter:  17  15:05:53  -6.72  -4.36  -611.628210    2      1      
iter:  18  15:08:14  -6.70  -4.11  -611.628234    2      1      
iter:  19  15:10:36  -6.95  -4.66  -611.628222    2      1      
iter:  20  15:12:58  -7.19  -4.76  -611.628217    2      1      
iter:  21  15:15:18  -7.43  -4.96  -611.628249    2      1      

Converged after 21 iterations.

Dipole moment: (-55.730075, -35.064934, -0.043993) |e|*Ang

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

Kinetic:       +583.658568
Potential:     -671.854639
External:        +0.000000
XC:            -549.779463
Entropy (-ST):   -1.676176
Local:          +27.185373
--------------------------
Free energy:   -612.466338
Extrapolated:  -611.628249

Fermi level: -5.20171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24655    0.13561
  0   310     -5.23582    0.12988
  0   311     -5.23081    0.12717
  0   312     -5.20286    0.11175

  1   309     -5.41367    0.39680
  1   310     -5.37176    0.37582
  1   311     -5.31737    0.33810
  1   312     -5.29512    0.31907



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.08625
  1 Re   -0.00000    0.10259   -2.92931
  2 Re    0.00000   -0.02525    1.93555
  3 O     3.38380    0.00138   -0.48936
  4 O    -3.38380    0.00138   -0.48936
  5 O     0.00000   -0.12635    3.46561
  6 O    -0.00000    0.10304   -3.01082
  7 Re    0.00000   -0.04621   -0.25335
  8 Re   -0.00000    0.33622   -0.97312
  9 O     3.41667   -0.06484   -0.15561
 10 O    -3.41667   -0.06484   -0.15561
 11 O    -0.00000    0.20800    2.72706
 12 O     0.00000    0.00359    0.05156
 13 Re    0.00000   -0.01472   -0.13701
 14 Re    0.00000    0.00318    0.01694
 15 O     0.00210   -0.00635   -0.00317
 16 O    -0.00210   -0.00635   -0.00317
 17 O     0.00000   -0.48144   -0.20459
 18 O     0.00000    0.00330   -0.01135
 19 Re    0.00000   -0.00794   -0.00484
 20 Re   -0.00000    1.24229   -0.54161
 21 O     0.04853    0.08705    0.12774
 22 O    -0.04853    0.08705    0.12774
 23 O     0.00000   -0.01199    0.02708
 24 O    -0.00000    0.01153    0.10533
 25 Re    0.00000   -0.01225   -2.98454
 26 Re    0.00000   -0.00266    2.04258
 27 O     3.38865   -0.04318   -0.45108
 28 O    -3.38865   -0.04318   -0.45108
 29 O    -0.00000    0.05863    3.46238
 30 O     0.00000   -0.03054   -3.05431
 31 Re    0.00000   -0.03965   -0.21645
 32 Re    0.00000   -0.20955   -1.10098
 33 O     3.57773   -0.04187   -0.26180
 34 O    -3.57773   -0.04187   -0.26180
 35 O     0.00000   -0.04954    2.91516
 36 O     0.00000   -0.05706    0.06260
 37 Re    0.00000   -0.06914   -0.06501
 38 Re    0.00000   -0.00734    0.00453
 39 O    -0.00433   -0.01085   -0.00685
 40 O     0.00433   -0.01085   -0.00685
 41 O    -0.00000    0.12295    0.10610
 42 O    -0.00000    0.02767   -0.00157
 43 Re    0.00000   -0.05347   -0.04916
 44 Re   -0.00000    0.55844   -0.49740
 45 O     0.09788    0.27458   -0.09325
 46 O    -0.09788    0.27458   -0.09325
 47 O     0.00000   -0.02985    0.03660
 48 O     0.00000   -0.02609    0.11571
 49 Re    0.00000   -0.05462   -2.93752
 50 Re   -0.00000    0.02763    1.93360
 51 O     3.38324    0.04177   -0.45190
 52 O    -3.38324    0.04177   -0.45190
 53 O     0.00000   -0.00516    3.50447
 54 O     0.00000   -0.06888   -3.00316
 55 Re   -0.00000    0.06610   -0.15803
 56 Re    0.00000   -0.00332   -0.42647
 57 O     3.43845    0.08818   -0.14562
 58 O    -3.43845    0.08818   -0.14562
 59 O     0.00000   -0.11176    2.64581
 60 O     0.00000   -0.02576   -0.05163
 61 Re   -0.00000    0.02909    0.12416
 62 Re    0.00000   -0.00142   -0.00806
 63 O     0.00665   -0.00173   -0.01587
 64 O    -0.00665   -0.00173   -0.01587
 65 O    -0.00000    0.13382   -0.00130
 66 O     0.00000   -0.00822   -0.01188
 67 Re   -0.00000    0.02691    0.04201
 68 Re    0.00000   -0.06797    0.16846
 69 O     0.18632    0.18970   -0.27090
 70 O    -0.18632    0.18970   -0.27090
 71 O     0.00000   -0.04760   -0.04491
 72 N     0.00000   -1.77172    0.38403
 73 N     0.00000   -0.28908    0.40774
 74 O    -0.00000    0.31924    0.56616
 75 O     0.00000   -0.55211    0.00045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.793489   24.506187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.895360   25.638217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.981956   26.814522    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.498794   24.410746    ( 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  15:46:13  -3.73   +inf  -611.694861    3      1      
iter:   2  15:48:35  -2.78  -2.62  -615.018053    3      1      
iter:   3  15:50:55  -3.10  -1.78  -611.634940    3      1      
iter:   4  15:53:16  -3.83  -3.37  -611.633470    3      1      
iter:   5  15:55:37  -4.25  -3.56  -611.632461    2      1      
iter:   6  15:57:57  -4.67  -4.00  -611.632366    2      1      
iter:   7  16:00:16  -4.96  -4.20  -611.632151    2      1      
iter:   8  16:02:35  -5.18  -4.42  -611.632009    2      1      
iter:   9  16:04:54  -5.78  -4.12  -611.632529    2      1      
iter:  10  16:07:14  -5.82  -3.82  -611.632048    2      1      
iter:  11  16:09:33  -6.00  -4.40  -611.632030    2      1      
iter:  12  16:11:52  -6.29  -4.37  -611.632046    2      1      
iter:  13  16:14:11  -6.50  -4.51  -611.632014    2      1      
iter:  14  16:16:30  -6.59  -4.66  -611.631981    2      1      
iter:  15  16:18:50  -6.92  -4.76  -611.632055    2      1      
iter:  16  16:21:09  -7.01  -4.44  -611.631981    2      1      
iter:  17  16:23:28  -7.04  -4.93  -611.631984    2      1      
iter:  18  16:25:46  -7.27  -4.60  -611.632008    2      1      
iter:  19  16:27:56  -7.47  -4.82  -611.631997    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730082, -35.063601, -0.044397) |e|*Ang

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

Kinetic:       +583.623217
Potential:     -671.814334
External:        +0.000000
XC:            -549.788472
Entropy (-ST):   -1.676208
Local:          +27.185696
--------------------------
Free energy:   -612.470101
Extrapolated:  -611.631997

Fermi level: -5.20168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24662    0.13567
  0   310     -5.23548    0.12971
  0   311     -5.23088    0.12722
  0   312     -5.20252    0.11158

  1   309     -5.41387    0.39690
  1   310     -5.37194    0.37594
  1   311     -5.31730    0.33806
  1   312     -5.29511    0.31909



Forces in eV/Ang:
  0 O    -0.00000    0.00736    0.08564
  1 Re   -0.00000    0.10263   -2.92833
  2 Re    0.00000   -0.02526    1.93804
  3 O     3.38390    0.00138   -0.48936
  4 O    -3.38390    0.00138   -0.48936
  5 O     0.00000   -0.12622    3.46728
  6 O    -0.00000    0.10319   -3.00836
  7 Re    0.00000   -0.04624   -0.25331
  8 Re   -0.00000    0.33642   -0.97294
  9 O     3.41666   -0.06487   -0.15582
 10 O    -3.41666   -0.06487   -0.15582
 11 O    -0.00000    0.20776    2.72688
 12 O     0.00000    0.00374    0.05217
 13 Re    0.00000   -0.01465   -0.13616
 14 Re    0.00000    0.00334    0.01796
 15 O     0.00210   -0.00632   -0.00320
 16 O    -0.00210   -0.00632   -0.00320
 17 O     0.00000   -0.48040   -0.20286
 18 O     0.00000    0.00295   -0.01110
 19 Re    0.00000   -0.00763   -0.00214
 20 Re   -0.00000    1.23825   -0.52220
 21 O     0.04522    0.08761    0.13277
 22 O    -0.04522    0.08761    0.13277
 23 O     0.00000   -0.01326    0.02654
 24 O    -0.00000    0.01153    0.10474
 25 Re    0.00000   -0.01219   -2.98352
 26 Re    0.00000   -0.00266    2.04514
 27 O     3.38875   -0.04318   -0.45106
 28 O    -3.38875   -0.04318   -0.45106
 29 O    -0.00000    0.05860    3.46414
 30 O     0.00000   -0.03059   -3.05183
 31 Re    0.00000   -0.03960   -0.21650
 32 Re    0.00000   -0.20986   -1.10099
 33 O     3.57771   -0.04184   -0.26210
 34 O    -3.57771   -0.04184   -0.26210
 35 O     0.00000   -0.04950    2.91513
 36 O     0.00000   -0.05711    0.06295
 37 Re    0.00000   -0.06873   -0.06455
 38 Re    0.00000   -0.00722    0.00555
 39 O    -0.00422   -0.01085   -0.00710
 40 O     0.00422   -0.01085   -0.00710
 41 O    -0.00000    0.12382    0.10613
 42 O    -0.00000    0.02753   -0.00167
 43 Re    0.00000   -0.05430   -0.04754
 44 Re   -0.00000    0.56560   -0.48741
 45 O     0.10164    0.27332   -0.09192
 46 O    -0.10164    0.27332   -0.09192
 47 O     0.00000   -0.03005    0.03573
 48 O     0.00000   -0.02602    0.11519
 49 Re    0.00000   -0.05472   -2.93654
 50 Re   -0.00000    0.02765    1.93609
 51 O     3.38333    0.04177   -0.45190
 52 O    -3.38333    0.04177   -0.45190
 53 O     0.00000   -0.00524    3.50627
 54 O     0.00000   -0.06895   -3.00061
 55 Re   -0.00000    0.06607   -0.15807
 56 Re    0.00000   -0.00320   -0.42653
 57 O     3.43838    0.08818   -0.14587
 58 O    -3.43838    0.08818   -0.14587
 59 O     0.00000   -0.11160    2.64565
 60 O     0.00000   -0.02545   -0.05101
 61 Re   -0.00000    0.02872    0.12545
 62 Re    0.00000   -0.00173   -0.00718
 63 O     0.00677   -0.00178   -0.01603
 64 O    -0.00677   -0.00178   -0.01603
 65 O    -0.00000    0.13312   -0.00069
 66 O     0.00000   -0.00788   -0.01158
 67 Re   -0.00000    0.02717    0.04244
 68 Re    0.00000   -0.06681    0.17233
 69 O     0.18687    0.18922   -0.27168
 70 O    -0.18687    0.18922   -0.27168
 71 O     0.00000   -0.04612   -0.04548
 72 N     0.00000   -1.76677    0.33054
 73 N     0.00000   -0.37020    0.34555
 74 O    -0.00000    0.30972    0.63793
 75 O     0.00000   -0.54762   -0.01510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.786364   24.508145    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.893454   25.639476    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.991969   26.815560    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.494017   24.411530    ( 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  16:39:16  -3.30   +inf  -611.654627    3      1      
iter:   2  16:41:39  -3.91  -3.43  -611.709533    3      1      
iter:   3  16:44:01  -4.24  -2.63  -611.653350    3      1      
iter:   4  16:46:23  -4.58  -3.78  -611.653491    2      1      
iter:   5  16:48:44  -4.81  -3.72  -611.652944    2      1      
iter:   6  16:51:06  -5.16  -4.16  -611.652773    2      1      
iter:   7  16:53:28  -5.62  -4.24  -611.652811    1      1      
iter:   8  16:55:49  -5.91  -4.39  -611.652721    2      1      
iter:   9  16:58:10  -5.87  -4.19  -611.653999    2      1      
iter:  10  17:00:31  -5.97  -3.55  -611.652751    2      1      
iter:  11  17:02:52  -6.47  -4.55  -611.652786    2      1      
iter:  12  17:05:13  -6.85  -4.39  -611.652758    2      1      
iter:  13  17:07:33  -7.19  -4.85  -611.652753    2      1      
iter:  14  17:09:53  -7.44  -5.05  -611.652753    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730062, -35.062550, -0.047385) |e|*Ang

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

Kinetic:       +583.561227
Potential:     -671.782982
External:        +0.000000
XC:            -549.776806
Entropy (-ST):   -1.676070
Local:          +27.183843
--------------------------
Free energy:   -612.490788
Extrapolated:  -611.652753

Fermi level: -5.20461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24960    0.13570
  0   310     -5.23827    0.12964
  0   311     -5.23387    0.12726
  0   312     -5.20535    0.11152

  1   309     -5.41683    0.39691
  1   310     -5.37487    0.37594
  1   311     -5.32042    0.33822
  1   312     -5.29811    0.31915



Forces in eV/Ang:
  0 O    -0.00000    0.00745    0.08590
  1 Re   -0.00000    0.10292   -2.92875
  2 Re    0.00000   -0.02523    1.93636
  3 O     3.38395    0.00138   -0.48910
  4 O    -3.38395    0.00138   -0.48910
  5 O     0.00000   -0.12634    3.46728
  6 O    -0.00000    0.10320   -3.00905
  7 Re    0.00000   -0.04617   -0.25260
  8 Re   -0.00000    0.33596   -0.97246
  9 O     3.41679   -0.06486   -0.15513
 10 O    -3.41679   -0.06486   -0.15513
 11 O    -0.00000    0.20794    2.72703
 12 O     0.00000    0.00365    0.05093
 13 Re    0.00000   -0.01401   -0.13445
 14 Re    0.00000    0.00336    0.01742
 15 O     0.00201   -0.00626   -0.00252
 16 O    -0.00201   -0.00626   -0.00252
 17 O     0.00000   -0.47489   -0.19819
 18 O     0.00000    0.00307   -0.01062
 19 Re    0.00000   -0.00832   -0.00034
 20 Re   -0.00000    1.23503   -0.51008
 21 O     0.04365    0.08549    0.13076
 22 O    -0.04365    0.08549    0.13076
 23 O     0.00000   -0.01328    0.02545
 24 O    -0.00000    0.01158    0.10506
 25 Re    0.00000   -0.01229   -2.98395
 26 Re    0.00000   -0.00270    2.04335
 27 O     3.38880   -0.04317   -0.45080
 28 O    -3.38880   -0.04317   -0.45080
 29 O    -0.00000    0.05881    3.46395
 30 O     0.00000   -0.03050   -3.05251
 31 Re    0.00000   -0.03961   -0.21576
 32 Re    0.00000   -0.21012   -1.10030
 33 O     3.57780   -0.04176   -0.26141
 34 O    -3.57780   -0.04176   -0.26141
 35 O     0.00000   -0.04960    2.91512
 36 O     0.00000   -0.05610    0.06145
 37 Re    0.00000   -0.06774   -0.06193
 38 Re    0.00000   -0.00737    0.00525
 39 O    -0.00430   -0.01090   -0.00644
 40 O     0.00430   -0.01090   -0.00644
 41 O    -0.00000    0.12232    0.10360
 42 O    -0.00000    0.02699   -0.00171
 43 Re    0.00000   -0.05366   -0.04546
 44 Re   -0.00000    0.55603   -0.49064
 45 O     0.09976    0.26970   -0.09005
 46 O    -0.09976    0.26970   -0.09005
 47 O     0.00000   -0.02975    0.03491
 48 O     0.00000   -0.02608    0.11557
 49 Re    0.00000   -0.05497   -2.93693
 50 Re   -0.00000    0.02764    1.93444
 51 O     3.38339    0.04178   -0.45163
 52 O    -3.38339    0.04178   -0.45163
 53 O     0.00000   -0.00524    3.50576
 54 O     0.00000   -0.06911   -3.00142
 55 Re   -0.00000    0.06609   -0.15743
 56 Re    0.00000   -0.00281   -0.42685
 57 O     3.43838    0.08823   -0.14522
 58 O    -3.43838    0.08823   -0.14522
 59 O     0.00000   -0.11171    2.64558
 60 O     0.00000   -0.02535   -0.05027
 61 Re   -0.00000    0.02789    0.12328
 62 Re    0.00000   -0.00175   -0.00764
 63 O     0.00660   -0.00180   -0.01516
 64 O    -0.00660   -0.00180   -0.01516
 65 O    -0.00000    0.13097   -0.00022
 66 O     0.00000   -0.00801   -0.01099
 67 Re   -0.00000    0.02724    0.04320
 68 Re    0.00000   -0.06883    0.17139
 69 O     0.18183    0.18525   -0.26559
 70 O    -0.18183    0.18525   -0.26559
 71 O     0.00000   -0.04510   -0.04571
 72 N     0.00000   -1.77061    0.26632
 73 N     0.00000   -0.29729    0.44204
 74 O    -0.00000    0.25924    0.58055
 75 O     0.00000   -0.54115   -0.02110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.801492   24.506271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.895005   25.638612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.991442   26.814957    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.499992   24.410558    ( 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  17:39:38  -3.23   +inf  -611.645612    3      1      
iter:   2  17:42:00  -3.21  -2.86  -612.638626    3      1      
iter:   3  17:44:22  -3.53  -2.02  -611.629919    3      1      
iter:   4  17:46:43  -4.01  -3.02  -611.621030    3      1      
iter:   5  17:49:03  -4.60  -3.83  -611.620750    2      1      
iter:   6  17:51:23  -4.88  -4.12  -611.620488    2      1      
iter:   7  17:53:43  -5.13  -4.18  -611.620477    2      1      
iter:   8  17:56:04  -5.33  -4.30  -611.620469    2      1      
iter:   9  17:58:24  -5.61  -4.40  -611.620465    2      1      
iter:  10  18:00:43  -5.89  -3.87  -611.620562    2      1      
iter:  11  18:03:03  -6.20  -4.24  -611.620469    2      1      
iter:  12  18:05:23  -6.56  -4.44  -611.620466    2      1      
iter:  13  18:07:42  -6.78  -4.50  -611.620475    2      1      
iter:  14  18:10:01  -7.04  -4.67  -611.620455    2      1      
iter:  15  18:12:20  -7.11  -4.86  -611.620427    2      1      
iter:  16  18:14:40  -7.23  -4.36  -611.620499    2      1      
iter:  17  18:16:59  -7.55  -4.56  -611.620451    2      1      

Converged after 17 iterations.

Dipole moment: (-55.730055, -35.064668, -0.043020) |e|*Ang

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

Kinetic:       +583.637275
Potential:     -671.829011
External:        +0.000000
XC:            -549.776833
Entropy (-ST):   -1.676285
Local:          +27.186262
--------------------------
Free energy:   -612.458594
Extrapolated:  -611.620451

Fermi level: -5.20039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24523    0.13561
  0   310     -5.23434    0.12979
  0   311     -5.22948    0.12716
  0   312     -5.20134    0.11164

  1   309     -5.41259    0.39690
  1   310     -5.37063    0.37594
  1   311     -5.31581    0.33791
  1   312     -5.29370    0.31898



Forces in eV/Ang:
  0 O    -0.00000    0.00738    0.08567
  1 Re   -0.00000    0.10263   -2.92777
  2 Re    0.00000   -0.02527    1.93636
  3 O     3.38397    0.00138   -0.48900
  4 O    -3.38397    0.00138   -0.48900
  5 O     0.00000   -0.12636    3.46753
  6 O    -0.00000    0.10327   -3.00852
  7 Re    0.00000   -0.04626   -0.25248
  8 Re   -0.00000    0.33637   -0.97237
  9 O     3.41667   -0.06486   -0.15505
 10 O    -3.41667   -0.06486   -0.15505
 11 O    -0.00000    0.20796    2.72656
 12 O     0.00000    0.00393    0.05196
 13 Re    0.00000   -0.01577   -0.13661
 14 Re    0.00000    0.00341    0.01773
 15 O     0.00190   -0.00634   -0.00265
 16 O    -0.00190   -0.00634   -0.00265
 17 O     0.00000   -0.48347   -0.19931
 18 O     0.00000    0.00300   -0.01179
 19 Re    0.00000   -0.00780   -0.00332
 20 Re   -0.00000    1.22872   -0.51972
 21 O     0.04580    0.08967    0.13528
 22 O    -0.04580    0.08967    0.13528
 23 O     0.00000   -0.01362    0.02830
 24 O    -0.00000    0.01150    0.10478
 25 Re    0.00000   -0.01227   -2.98290
 26 Re    0.00000   -0.00266    2.04335
 27 O     3.38885   -0.04319   -0.45070
 28 O    -3.38885   -0.04319   -0.45070
 29 O    -0.00000    0.05867    3.46426
 30 O     0.00000   -0.03058   -3.05201
 31 Re    0.00000   -0.03960   -0.21563
 32 Re    0.00000   -0.20966   -1.10041
 33 O     3.57767   -0.04191   -0.26124
 34 O    -3.57767   -0.04191   -0.26124
 35 O     0.00000   -0.04952    2.91483
 36 O     0.00000   -0.05758    0.06289
 37 Re    0.00000   -0.06850   -0.06623
 38 Re    0.00000   -0.00745    0.00458
 39 O    -0.00457   -0.01094   -0.00639
 40 O     0.00457   -0.01094   -0.00639
 41 O    -0.00000    0.12408    0.10812
 42 O    -0.00000    0.02752   -0.00225
 43 Re    0.00000   -0.05370   -0.05101
 44 Re   -0.00000    0.57263   -0.49473
 45 O     0.10247    0.27455   -0.09568
 46 O    -0.10247    0.27455   -0.09568
 47 O     0.00000   -0.02979    0.03616
 48 O     0.00000   -0.02603    0.11514
 49 Re    0.00000   -0.05462   -2.93598
 50 Re   -0.00000    0.02767    1.93437
 51 O     3.38342    0.04178   -0.45153
 52 O    -3.38342    0.04178   -0.45153
 53 O     0.00000   -0.00525    3.50623
 54 O     0.00000   -0.06904   -3.00090
 55 Re   -0.00000    0.06606   -0.15716
 56 Re    0.00000   -0.00328   -0.42567
 57 O     3.43837    0.08818   -0.14500
 58 O    -3.43837    0.08818   -0.14500
 59 O     0.00000   -0.11170    2.64546
 60 O     0.00000   -0.02546   -0.05224
 61 Re   -0.00000    0.02939    0.12502
 62 Re    0.00000   -0.00163   -0.00776
 63 O     0.00671   -0.00161   -0.01544
 64 O    -0.00671   -0.00161   -0.01544
 65 O    -0.00000    0.13412   -0.00127
 66 O     0.00000   -0.00785   -0.01214
 67 Re   -0.00000    0.02656    0.04149
 68 Re    0.00000   -0.06134    0.17486
 69 O     0.18792    0.19035   -0.27420
 70 O    -0.18792    0.19035   -0.27420
 71 O     0.00000   -0.04634   -0.04445
 72 N     0.00000   -1.85803    0.31417
 73 N     0.00000   -0.30163    0.50304
 74 O    -0.00000    0.26024    0.56250
 75 O     0.00000   -0.54318   -0.01210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.803140   24.507447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.896267   25.639354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.990521   26.816424    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.500189   24.410750    ( 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  18:37:34  -4.51   +inf  -611.622380    2      1      
iter:   2  18:39:56  -4.08  -3.26  -611.770646    3      1      
iter:   3  18:42:17  -4.23  -2.43  -611.619305    3      1      
iter:   4  18:44:39  -4.94  -3.57  -611.618492    2      1      
iter:   5  18:47:00  -5.42  -3.97  -611.618353    2      1      
iter:   6  18:49:21  -5.64  -4.28  -611.618268    2      1      
iter:   7  18:51:42  -6.14  -4.65  -611.618288    2      1      
iter:   8  18:54:03  -6.49  -4.74  -611.618251    2      1      
iter:   9  18:56:24  -6.46  -4.39  -611.618417    2      1      
iter:  10  18:58:45  -6.87  -4.14  -611.618287    2      1      
iter:  11  19:01:06  -6.97  -4.74  -611.618287    2      1      
iter:  12  19:03:28  -7.28  -4.76  -611.618270    2      1      
iter:  13  19:05:49  -7.40  -5.02  -611.618286    2      1      

Converged after 13 iterations.

Dipole moment: (-55.730093, -35.064945, -0.043370) |e|*Ang

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

Kinetic:       +583.593744
Potential:     -671.795846
External:        +0.000000
XC:            -549.762183
Entropy (-ST):   -1.676265
Local:          +27.184132
--------------------------
Free energy:   -612.456418
Extrapolated:  -611.618286

Fermi level: -5.20083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24567    0.13561
  0   310     -5.23484    0.12983
  0   311     -5.22992    0.12716
  0   312     -5.20187    0.11169

  1   309     -5.41296    0.39687
  1   310     -5.37096    0.37587
  1   311     -5.31631    0.33795
  1   312     -5.29417    0.31900



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.08649
  1 Re   -0.00000    0.10252   -2.92822
  2 Re    0.00000   -0.02526    1.93618
  3 O     3.38408    0.00137   -0.48906
  4 O    -3.38408    0.00137   -0.48906
  5 O     0.00000   -0.12640    3.46630
  6 O    -0.00000    0.10317   -3.00892
  7 Re    0.00000   -0.04623   -0.25253
  8 Re   -0.00000    0.33620   -0.97300
  9 O     3.41648   -0.06485   -0.15538
 10 O    -3.41648   -0.06485   -0.15538
 11 O    -0.00000    0.20801    2.72670
 12 O     0.00000    0.00396    0.05232
 13 Re    0.00000   -0.01655   -0.13736
 14 Re    0.00000    0.00336    0.01714
 15 O     0.00195   -0.00633   -0.00312
 16 O    -0.00195   -0.00633   -0.00312
 17 O     0.00000   -0.48541   -0.19721
 18 O     0.00000    0.00319   -0.01141
 19 Re    0.00000   -0.00774   -0.00309
 20 Re   -0.00000    1.23702   -0.51018
 21 O     0.04564    0.08974    0.13745
 22 O    -0.04564    0.08974    0.13745
 23 O     0.00000   -0.01437    0.02824
 24 O    -0.00000    0.01148    0.10563
 25 Re    0.00000   -0.01228   -2.98340
 26 Re    0.00000   -0.00264    2.04315
 27 O     3.38894   -0.04319   -0.45076
 28 O    -3.38894   -0.04319   -0.45076
 29 O    -0.00000    0.05863    3.46304
 30 O     0.00000   -0.03056   -3.05243
 31 Re    0.00000   -0.03967   -0.21567
 32 Re    0.00000   -0.20950   -1.10111
 33 O     3.57746   -0.04193   -0.26155
 34 O    -3.57746   -0.04193   -0.26155
 35 O     0.00000   -0.04952    2.91491
 36 O     0.00000   -0.05819    0.06370
 37 Re    0.00000   -0.06722   -0.06783
 38 Re    0.00000   -0.00741    0.00468
 39 O    -0.00452   -0.01094   -0.00680
 40 O     0.00452   -0.01094   -0.00680
 41 O    -0.00000    0.12456    0.10902
 42 O    -0.00000    0.02768   -0.00181
 43 Re    0.00000   -0.05369   -0.05225
 44 Re   -0.00000    0.57671   -0.48807
 45 O     0.10229    0.27311   -0.09363
 46 O    -0.10229    0.27311   -0.09363
 47 O     0.00000   -0.02967    0.03560
 48 O     0.00000   -0.02606    0.11595
 49 Re    0.00000   -0.05447   -2.93642
 50 Re   -0.00000    0.02765    1.93421
 51 O     3.38352    0.04178   -0.45159
 52 O    -3.38352    0.04178   -0.45159
 53 O     0.00000   -0.00522    3.50510
 54 O     0.00000   -0.06898   -3.00128
 55 Re   -0.00000    0.06609   -0.15728
 56 Re    0.00000   -0.00324   -0.42628
 57 O     3.43815    0.08818   -0.14533
 58 O    -3.43815    0.08818   -0.14533
 59 O     0.00000   -0.11175    2.64552
 60 O     0.00000   -0.02509   -0.05216
 61 Re   -0.00000    0.02949    0.12516
 62 Re    0.00000   -0.00155   -0.00786
 63 O     0.00671   -0.00165   -0.01571
 64 O    -0.00671   -0.00165   -0.01571
 65 O    -0.00000    0.13325   -0.00265
 66 O     0.00000   -0.00818   -0.01186
 67 Re   -0.00000    0.02662    0.04075
 68 Re    0.00000   -0.06138    0.17778
 69 O     0.18752    0.18983   -0.27390
 70 O    -0.18752    0.18983   -0.27390
 71 O     0.00000   -0.04565   -0.04451
 72 N     0.00000   -1.81124    0.25238
 73 N     0.00000   -0.29816    0.56862
 74 O    -0.00000    0.26933    0.52531
 75 O     0.00000   -0.53513   -0.02290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.809369   24.512786    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.897279   25.644861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.987925   26.822493    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.502384   24.410187    ( 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  19:25:21  -3.42   +inf  -611.614695    3      1      
iter:   2  19:27:43  -4.12  -3.42  -611.619120    3      1      
iter:   3  19:30:05  -4.50  -3.16  -611.619099    3      1      
iter:   4  19:32:26  -4.86  -3.13  -611.613402    2      1      
iter:   5  19:34:47  -4.96  -3.42  -611.612350    2      1      
iter:   6  19:37:08  -5.06  -3.92  -611.612237    2      1      
iter:   7  19:39:29  -5.55  -4.16  -611.612216    2      1      
iter:   8  19:41:50  -5.79  -4.13  -611.612236    2      1      
iter:   9  19:44:11  -5.69  -4.16  -611.614059    2      1      
iter:  10  19:46:33  -5.96  -3.43  -611.612192    2      1      
iter:  11  19:48:55  -6.37  -4.24  -611.612241    2      1      
iter:  12  19:51:15  -6.74  -4.64  -611.612239    2      1      
iter:  13  19:53:35  -6.94  -4.59  -611.612241    2      1      
iter:  14  19:55:53  -6.95  -4.65  -611.612247    2      1      
iter:  15  19:58:12  -7.25  -4.72  -611.612297    2      1      
iter:  16  20:00:33  -7.23  -4.35  -611.612184    2      1      
iter:  17  20:02:53  -7.36  -4.32  -611.612228    2      1      
iter:  18  20:05:02  -7.20  -4.86  -611.612227    2      1      
iter:  19  20:07:12  -7.54  -5.14  -611.612227    2      1      

Converged after 19 iterations.

Dipole moment: (-55.730065, -35.067062, -0.039158) |e|*Ang

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

Kinetic:       +583.353137
Potential:     -671.595488
External:        +0.000000
XC:            -549.716222
Entropy (-ST):   -1.676259
Local:          +27.184476
--------------------------
Free energy:   -612.450356
Extrapolated:  -611.612227

Fermi level: -5.19683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.24168    0.13562
  0   310     -5.23078    0.12979
  0   311     -5.22592    0.12716
  0   312     -5.19782    0.11166

  1   309     -5.40904    0.39690
  1   310     -5.36704    0.37592
  1   311     -5.31213    0.33781
  1   312     -5.29009    0.31893



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.08578
  1 Re   -0.00000    0.10236   -2.92766
  2 Re    0.00000   -0.02528    1.93666
  3 O     3.38419    0.00138   -0.48884
  4 O    -3.38419    0.00138   -0.48884
  5 O     0.00000   -0.12627    3.46699
  6 O    -0.00000    0.10323   -3.00861
  7 Re    0.00000   -0.04625   -0.25277
  8 Re   -0.00000    0.33594   -0.97307
  9 O     3.41664   -0.06483   -0.15539
 10 O    -3.41664   -0.06483   -0.15539
 11 O    -0.00000    0.20801    2.72682
 12 O     0.00000    0.00461    0.05405
 13 Re    0.00000   -0.01882   -0.13601
 14 Re    0.00000    0.00349    0.01799
 15 O     0.00175   -0.00629   -0.00291
 16 O    -0.00175   -0.00629   -0.00291
 17 O     0.00000   -0.48949   -0.18113
 18 O     0.00000    0.00310   -0.01213
 19 Re    0.00000   -0.00743   -0.00514
 20 Re   -0.00000    1.24511   -0.47185
 21 O     0.04623    0.09235    0.13894
 22 O    -0.04623    0.09235    0.13894
 23 O     0.00000   -0.01385    0.02975
 24 O    -0.00000    0.01146    0.10496
 25 Re    0.00000   -0.01232   -2.98275
 26 Re    0.00000   -0.00261    2.04365
 27 O     3.38907   -0.04320   -0.45054
 28 O    -3.38907   -0.04320   -0.45054
 29 O    -0.00000    0.05856    3.46358
 30 O     0.00000   -0.03059   -3.05216
 31 Re    0.00000   -0.03971   -0.21582
 32 Re    0.00000   -0.20939   -1.10119
 33 O     3.57749   -0.04198   -0.26154
 34 O    -3.57749   -0.04198   -0.26154
 35 O     0.00000   -0.04945    2.91496
 36 O     0.00000   -0.05929    0.06564
 37 Re    0.00000   -0.06395   -0.07170
 38 Re    0.00000   -0.00761    0.00510
 39 O    -0.00475   -0.01109   -0.00661
 40 O     0.00475   -0.01109   -0.00661
 41 O    -0.00000    0.12453    0.11083
 42 O    -0.00000    0.02756   -0.00192
 43 Re    0.00000   -0.05404   -0.05327
 44 Re   -0.00000    0.57733   -0.49367
 45 O     0.09647    0.26930   -0.08916
 46 O    -0.09647    0.26930   -0.08916
 47 O     0.00000   -0.02934    0.03679
 48 O     0.00000   -0.02605    0.11515
 49 Re    0.00000   -0.05421   -2.93584
 50 Re   -0.00000    0.02766    1.93467
 51 O     3.38363    0.04177   -0.45137
 52 O    -3.38363    0.04177   -0.45137
 53 O     0.00000   -0.00537    3.50595
 54 O     0.00000   -0.06901   -3.00095
 55 Re   -0.00000    0.06608   -0.15741
 56 Re    0.00000   -0.00314   -0.42571
 57 O     3.43823    0.08813   -0.14527
 58 O    -3.43823    0.08813   -0.14527
 59 O     0.00000   -0.11175    2.64573
 60 O     0.00000   -0.02467   -0.05230
 61 Re   -0.00000    0.03002    0.12587
 62 Re    0.00000   -0.00163   -0.00749
 63 O     0.00678   -0.00152   -0.01572
 64 O    -0.00678   -0.00152   -0.01572
 65 O    -0.00000    0.13386   -0.00321
 66 O     0.00000   -0.00807   -0.01248
 67 Re   -0.00000    0.02596    0.04063
 68 Re    0.00000   -0.05645    0.17655
 69 O     0.18882    0.19185   -0.27672
 70 O    -0.18882    0.19185   -0.27672
 71 O     0.00000   -0.04627   -0.04378
 72 N     0.00000   -1.84215    0.16456
 73 N     0.00000   -0.33259    0.64620
 74 O    -0.00000    0.30705    0.45979
 75 O     0.00000   -0.53773   -0.01590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.814038   24.512551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.899019   25.645094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.991189   26.821732    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.504410   24.409700    ( 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  20:22:20  -4.03   +inf  -611.604071    2      1      
iter:   2  20:24:39  -4.51  -3.49  -611.617060    2      1      
iter:   3  20:26:58  -4.75  -2.90  -611.607207    2      1      
iter:   4  20:29:18  -5.19  -3.23  -611.602817    2      1      
iter:   5  20:31:39  -5.42  -4.07  -611.602656    2      1      
iter:   6  20:33:58  -5.66  -4.36  -611.602700    2      1      
iter:   7  20:36:17  -6.12  -4.53  -611.602687    2      1      
iter:   8  20:38:36  -6.46  -4.60  -611.602653    2      1      
iter:   9  20:40:55  -6.39  -4.26  -611.602787    2      1      
iter:  10  20:43:15  -6.54  -4.25  -611.602704    2      1      
iter:  11  20:45:34  -6.75  -3.99  -611.602686    2      1      
iter:  12  20:47:53  -7.06  -5.03  -611.602670    2      1      
iter:  13  20:50:11  -7.37  -5.06  -611.602667    2      1      
iter:  14  20:52:20  -7.78  -5.22  -611.602669    2      1      

Converged after 14 iterations.

Dipole moment: (-55.730056, -35.068448, -0.035424) |e|*Ang

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

Kinetic:       +583.428366
Potential:     -671.649775
External:        +0.000000
XC:            -549.729316
Entropy (-ST):   -1.676333
Local:          +27.186223
--------------------------
Free energy:   -612.440836
Extrapolated:  -611.602669

Fermi level: -5.19332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.23815    0.13561
  0   310     -5.22731    0.12981
  0   311     -5.22240    0.12715
  0   312     -5.19435    0.11168

  1   309     -5.40552    0.39690
  1   310     -5.36354    0.37592
  1   311     -5.30850    0.33770
  1   312     -5.28653    0.31888



Forces in eV/Ang:
  0 O    -0.00000    0.00744    0.08566
  1 Re   -0.00000    0.10226   -2.92741
  2 Re    0.00000   -0.02529    1.93630
  3 O     3.38416    0.00138   -0.48890
  4 O    -3.38416    0.00138   -0.48890
  5 O     0.00000   -0.12628    3.46693
  6 O    -0.00000    0.10327   -3.00846
  7 Re    0.00000   -0.04627   -0.25281
  8 Re   -0.00000    0.33605   -0.97333
  9 O     3.41657   -0.06482   -0.15548
 10 O    -3.41657   -0.06482   -0.15548
 11 O    -0.00000    0.20803    2.72663
 12 O     0.00000    0.00472    0.05466
 13 Re    0.00000   -0.01975   -0.13694
 14 Re    0.00000    0.00355    0.01816
 15 O     0.00172   -0.00635   -0.00308
 16 O    -0.00172   -0.00635   -0.00308
 17 O     0.00000   -0.49178   -0.17866
 18 O     0.00000    0.00297   -0.01218
 19 Re    0.00000   -0.00726   -0.00544
 20 Re   -0.00000    1.24175   -0.47997
 21 O     0.04641    0.09330    0.14205
 22 O    -0.04641    0.09330    0.14205
 23 O     0.00000   -0.01427    0.03109
 24 O    -0.00000    0.01143    0.10485
 25 Re    0.00000   -0.01230   -2.98247
 26 Re    0.00000   -0.00260    2.04329
 27 O     3.38904   -0.04320   -0.45060
 28 O    -3.38904   -0.04320   -0.45060
 29 O    -0.00000    0.05849    3.46358
 30 O     0.00000   -0.03061   -3.05202
 31 Re    0.00000   -0.03971   -0.21587
 32 Re    0.00000   -0.20928   -1.10150
 33 O     3.57739   -0.04202   -0.26161
 34 O    -3.57739   -0.04202   -0.26161
 35 O     0.00000   -0.04944    2.91482
 36 O     0.00000   -0.05985    0.06650
 37 Re    0.00000   -0.06388   -0.07352
 38 Re    0.00000   -0.00758    0.00520
 39 O    -0.00485   -0.01101   -0.00673
 40 O     0.00485   -0.01101   -0.00673
 41 O    -0.00000    0.12578    0.11282
 42 O    -0.00000    0.02778   -0.00178
 43 Re    0.00000   -0.05442   -0.05524
 44 Re   -0.00000    0.58295   -0.50136
 45 O     0.09777    0.27042   -0.08976
 46 O    -0.09777    0.27042   -0.08976
 47 O     0.00000   -0.02948    0.03728
 48 O     0.00000   -0.02605    0.11500
 49 Re    0.00000   -0.05410   -2.93560
 50 Re   -0.00000    0.02767    1.93429
 51 O     3.38360    0.04177   -0.45144
 52 O    -3.38360    0.04177   -0.45144
 53 O     0.00000   -0.00533    3.50589
 54 O     0.00000   -0.06901   -3.00080
 55 Re   -0.00000    0.06607   -0.15744
 56 Re    0.00000   -0.00325   -0.42573
 57 O     3.43819    0.08812   -0.14533
 58 O    -3.43819    0.08812   -0.14533
 59 O     0.00000   -0.11175    2.64561
 60 O     0.00000   -0.02443   -0.05262
 61 Re   -0.00000    0.03042    0.12669
 62 Re    0.00000   -0.00171   -0.00725
 63 O     0.00679   -0.00151   -0.01587
 64 O    -0.00679   -0.00151   -0.01587
 65 O    -0.00000    0.13439   -0.00410
 66 O     0.00000   -0.00802   -0.01254
 67 Re   -0.00000    0.02596    0.03979
 68 Re    0.00000   -0.05579    0.17939
 69 O     0.19075    0.19356   -0.27914
 70 O    -0.19075    0.19356   -0.27914
 71 O     0.00000   -0.04605   -0.04299
 72 N     0.00000   -1.84842    0.24497
 73 N     0.00000   -0.35312    0.54016
 74 O    -0.00000    0.27812    0.55101
 75 O     0.00000   -0.52615   -0.02014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.844763   24.516251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.906948   25.651047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.995336   26.824830    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.518807   24.406796    ( 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  21:22:43  -2.55   +inf  -611.589349    3      1      
iter:   2  21:25:03  -2.83  -2.71  -613.616756    3      1      
iter:   3  21:27:22  -3.22  -1.87  -611.550348    3      1      
iter:   4  21:29:41  -3.74  -3.04  -611.543870    3      1      
iter:   5  21:32:01  -4.23  -3.40  -611.542541    2      1      
iter:   6  21:34:21  -4.34  -3.73  -611.541610    2      1      
iter:   7  21:36:42  -4.51  -3.81  -611.541396    2      1      
iter:   8  21:39:02  -4.70  -3.89  -611.542178    2      1      
iter:   9  21:41:21  -5.26  -3.56  -611.541662    2      1      
iter:  10  21:43:41  -5.30  -3.56  -611.541365    2      1      
iter:  11  21:46:01  -5.42  -3.95  -611.541371    2      1      
iter:  12  21:48:21  -5.64  -3.99  -611.541261    2      1      
iter:  13  21:50:41  -5.92  -4.28  -611.541246    2      1      
iter:  14  21:53:01  -6.26  -4.38  -611.541319    2      1      
iter:  15  21:55:21  -6.50  -4.19  -611.541219    2      1      
iter:  16  21:57:41  -6.54  -3.94  -611.541259    2      1      
iter:  17  22:00:01  -6.71  -4.38  -611.541242    2      1      
iter:  18  22:02:22  -6.83  -4.51  -611.541223    2      1      
iter:  19  22:04:43  -7.04  -4.71  -611.541221    2      1      
iter:  20  22:07:03  -7.14  -4.61  -611.541250    2      1      
iter:  21  22:09:23  -7.32  -4.60  -611.541195    2      1      
iter:  22  22:11:44  -7.38  -4.38  -611.541251    2      1      
iter:  23  22:14:00  -7.50  -4.58  -611.541232    2      1      

Converged after 23 iterations.

Dipole moment: (-55.729930, -35.077151, -0.014731) |e|*Ang

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

Kinetic:       +583.514791
Potential:     -671.667610
External:        +0.000000
XC:            -549.727443
Entropy (-ST):   -1.676748
Local:          +27.177405
--------------------------
Free energy:   -612.379605
Extrapolated:  -611.541232

Fermi level: -5.17425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.21904    0.13559
  0   310     -5.20852    0.12996
  0   311     -5.20334    0.12716
  0   312     -5.17560    0.11186

  1   309     -5.38631    0.39684
  1   310     -5.34452    0.37595
  1   311     -5.28868    0.33709
  1   312     -5.26711    0.31857



Forces in eV/Ang:
  0 O    -0.00000    0.00745    0.08453
  1 Re   -0.00000    0.10139   -2.92728
  2 Re    0.00000   -0.02539    1.93481
  3 O     3.38444    0.00139   -0.48925
  4 O    -3.38444    0.00139   -0.48925
  5 O     0.00000   -0.12607    3.46570
  6 O    -0.00000    0.10342   -3.00901
  7 Re    0.00000   -0.04640   -0.25266
  8 Re   -0.00000    0.33615   -0.97460
  9 O     3.41687   -0.06472   -0.15532
 10 O    -3.41687   -0.06472   -0.15532
 11 O    -0.00000    0.20810    2.72706
 12 O     0.00000    0.00553    0.06037
 13 Re    0.00000   -0.02575   -0.13723
 14 Re    0.00000    0.00365    0.02082
 15 O     0.00136   -0.00645   -0.00220
 16 O    -0.00136   -0.00645   -0.00220
 17 O     0.00000   -0.50654   -0.15404
 18 O     0.00000    0.00265   -0.01290
 19 Re    0.00000   -0.00611   -0.01515
 20 Re   -0.00000    1.24611   -0.47926
 21 O     0.05137    0.10188    0.14639
 22 O    -0.05137    0.10188    0.14639
 23 O     0.00000   -0.01245    0.03759
 24 O    -0.00000    0.01124    0.10369
 25 Re    0.00000   -0.01219   -2.98213
 26 Re    0.00000   -0.00245    2.04191
 27 O     3.38936   -0.04323   -0.45091
 28 O    -3.38936   -0.04323   -0.45091
 29 O    -0.00000    0.05799    3.46255
 30 O     0.00000   -0.03075   -3.05260
 31 Re    0.00000   -0.03983   -0.21566
 32 Re    0.00000   -0.20844   -1.10317
 33 O     3.57737   -0.04225   -0.26131
 34 O    -3.57737   -0.04225   -0.26131
 35 O     0.00000   -0.04929    2.91515
 36 O     0.00000   -0.06317    0.07297
 37 Re    0.00000   -0.06117   -0.08688
 38 Re    0.00000   -0.00814    0.00619
 39 O    -0.00535   -0.01111   -0.00539
 40 O     0.00535   -0.01111   -0.00539
 41 O    -0.00000    0.12770    0.12403
 42 O    -0.00000    0.02831   -0.00059
 43 Re    0.00000   -0.05736   -0.06319
 44 Re   -0.00000    0.61464   -0.51707
 45 O     0.08704    0.27063   -0.08651
 46 O    -0.08704    0.27063   -0.08651
 47 O     0.00000   -0.02930    0.04235
 48 O     0.00000   -0.02601    0.11341
 49 Re    0.00000   -0.05317   -2.93546
 50 Re   -0.00000    0.02769    1.93275
 51 O     3.38388    0.04174   -0.45178
 52 O    -3.38388    0.04174   -0.45178
 53 O     0.00000   -0.00533    3.50550
 54 O     0.00000   -0.06890   -3.00121
 55 Re   -0.00000    0.06605   -0.15705
 56 Re    0.00000   -0.00386   -0.42466
 57 O     3.43862    0.08791   -0.14497
 58 O    -3.43862    0.08791   -0.14497
 59 O     0.00000   -0.11174    2.64650
 60 O     0.00000   -0.02358   -0.05431
 61 Re   -0.00000    0.03398    0.13248
 62 Re    0.00000   -0.00146   -0.00563
 63 O     0.00689   -0.00121   -0.01536
 64 O    -0.00689   -0.00121   -0.01536
 65 O    -0.00000    0.14034   -0.00638
 66 O     0.00000   -0.00710   -0.01352
 67 Re   -0.00000    0.02536    0.03890
 68 Re    0.00000   -0.04981    0.17840
 69 O     0.20065    0.20549   -0.29332
 70 O    -0.20065    0.20549   -0.29332
 71 O     0.00000   -0.04965   -0.03995
 72 N     0.00000   -2.00711    0.28271
 73 N     0.00000   -0.36405    0.32060
 74 O    -0.00000    0.26995    0.79151
 75 O     0.00000   -0.64329   -0.07360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.836075   24.516081    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.905638   25.650201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.995056   26.825379    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.515017   24.406923    ( 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  22:41:53  -3.68   +inf  -611.562149    2      1      
iter:   2  22:43:44  -4.24  -3.42  -611.579199    3      1      
iter:   3  22:45:34  -4.52  -2.89  -611.567441    2      1      
iter:   4  22:47:25  -4.85  -3.08  -611.561695    3      1      
iter:   5  22:49:15  -5.13  -3.65  -611.560960    2      1      
iter:   6  22:51:04  -5.28  -4.01  -611.560803    2      1      
iter:   7  22:52:53  -5.80  -4.44  -611.560764    2      1      
iter:   8  22:54:43  -6.06  -4.42  -611.560804    2      1      
iter:   9  22:56:34  -6.08  -4.37  -611.560700    2      1      
iter:  10  22:58:24  -6.28  -4.17  -611.560807    2      1      
iter:  11  23:00:15  -6.66  -4.26  -611.560727    2      1      
iter:  12  23:02:05  -7.01  -4.59  -611.560754    2      1      
iter:  13  23:03:55  -7.27  -4.67  -611.560725    2      1      
iter:  14  23:05:45  -7.43  -4.92  -611.560741    2      1      

Converged after 14 iterations.

Dipole moment: (-55.729967, -35.074576, -0.021239) |e|*Ang

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

Kinetic:       +583.497190
Potential:     -671.674225
External:        +0.000000
XC:            -549.720777
Entropy (-ST):   -1.676527
Local:          +27.175334
--------------------------
Free energy:   -612.399004
Extrapolated:  -611.560741

Fermi level: -5.18042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.22520    0.13558
  0   310     -5.21466    0.12995
  0   311     -5.20949    0.12715
  0   312     -5.18174    0.11184

  1   309     -5.39244    0.39682
  1   310     -5.35063    0.37591
  1   311     -5.29512    0.33731
  1   312     -5.27340    0.31868



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.08528
  1 Re   -0.00000    0.10160   -2.92787
  2 Re    0.00000   -0.02536    1.93500
  3 O     3.38413    0.00139   -0.48934
  4 O    -3.38413    0.00139   -0.48934
  5 O     0.00000   -0.12605    3.46577
  6 O    -0.00000    0.10330   -3.00937
  7 Re    0.00000   -0.04637   -0.25313
  8 Re   -0.00000    0.33601   -0.97464
  9 O     3.41676   -0.06476   -0.15552
 10 O    -3.41676   -0.06476   -0.15552
 11 O    -0.00000    0.20808    2.72678
 12 O     0.00000    0.00555    0.05886
 13 Re    0.00000   -0.02428   -0.13750
 14 Re    0.00000    0.00364    0.01938
 15 O     0.00136   -0.00637   -0.00277
 16 O    -0.00136   -0.00637   -0.00277
 17 O     0.00000   -0.50345   -0.15900
 18 O     0.00000    0.00303   -0.01280
 19 Re    0.00000   -0.00644   -0.01214
 20 Re   -0.00000    1.25295   -0.48404
 21 O     0.04948    0.09863    0.14606
 22 O    -0.04948    0.09863    0.14606
 23 O     0.00000   -0.01323    0.03517
 24 O    -0.00000    0.01129    0.10445
 25 Re    0.00000   -0.01223   -2.98278
 26 Re    0.00000   -0.00248    2.04206
 27 O     3.38903   -0.04322   -0.45100
 28 O    -3.38903   -0.04322   -0.45100
 29 O    -0.00000    0.05807    3.46252
 30 O     0.00000   -0.03070   -3.05293
 31 Re    0.00000   -0.03979   -0.21612
 32 Re    0.00000   -0.20859   -1.10304
 33 O     3.57735   -0.04217   -0.26155
 34 O    -3.57735   -0.04217   -0.26155
 35 O     0.00000   -0.04935    2.91483
 36 O     0.00000   -0.06243    0.07127
 37 Re    0.00000   -0.06153   -0.08412
 38 Re    0.00000   -0.00805    0.00543
 39 O    -0.00521   -0.01109   -0.00606
 40 O     0.00521   -0.01109   -0.00606
 41 O    -0.00000    0.12851    0.12076
 42 O    -0.00000    0.02809   -0.00087
 43 Re    0.00000   -0.05673   -0.06078
 44 Re   -0.00000    0.60026   -0.53778
 45 O     0.08995    0.26933   -0.08649
 46 O    -0.08995    0.26933   -0.08649
 47 O     0.00000   -0.02926    0.04060
 48 O     0.00000   -0.02603    0.11428
 49 Re    0.00000   -0.05339   -2.93604
 50 Re   -0.00000    0.02768    1.93297
 51 O     3.38356    0.04174   -0.45186
 52 O    -3.38356    0.04174   -0.45186
 53 O     0.00000   -0.00536    3.50541
 54 O     0.00000   -0.06891   -3.00156
 55 Re   -0.00000    0.06608   -0.15758
 56 Re    0.00000   -0.00371   -0.42524
 57 O     3.43846    0.08799   -0.14528
 58 O    -3.43846    0.08799   -0.14528
 59 O     0.00000   -0.11175    2.64604
 60 O     0.00000   -0.02372   -0.05386
 61 Re   -0.00000    0.03307    0.13076
 62 Re    0.00000   -0.00141   -0.00664
 63 O     0.00676   -0.00140   -0.01572
 64 O    -0.00676   -0.00140   -0.01572
 65 O    -0.00000    0.13763   -0.00684
 66 O     0.00000   -0.00761   -0.01325
 67 Re   -0.00000    0.02550    0.03901
 68 Re    0.00000   -0.05206    0.17779
 69 O     0.19800    0.20243   -0.29042
 70 O    -0.19800    0.20243   -0.29042
 71 O     0.00000   -0.04806   -0.04107
 72 N     0.00000   -1.86347    0.22291
 73 N     0.00000   -0.30911    0.43195
 74 O    -0.00000    0.28471    0.65761
 75 O     0.00000   -0.58586   -0.03387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.830529   24.518867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.906542   25.652734    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    2.000040   26.830183    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.511827   24.405740    ( 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  23:39:56  -3.50   +inf  -611.587040    3      1      
iter:   2  23:41:57  -3.92  -3.10  -611.622388    3      1      
iter:   3  23:43:58  -4.18  -2.72  -611.603451    2      1      
iter:   4  23:45:59  -4.47  -2.81  -611.585934    3      1      
iter:   5  23:47:59  -4.61  -3.15  -611.579117    2      1      
iter:   6  23:49:59  -5.15  -3.68  -611.578976    2      1      
iter:   7  23:51:58  -5.60  -4.01  -611.578916    2      1      
iter:   8  23:53:58  -5.75  -3.98  -611.578928    1      1      
iter:   9  23:55:58  -5.86  -4.27  -611.578847    2      1      
iter:  10  23:57:58  -6.45  -4.16  -611.578851    2      1      
iter:  11  23:59:59  -6.26  -4.03  -611.578954    2      1      
iter:  12  00:01:59  -6.22  -4.11  -611.578814    2      1      
iter:  13  00:03:59  -6.46  -4.74  -611.578786    2      1      
iter:  14  00:05:59  -6.91  -4.76  -611.578820    2      1      
iter:  15  00:07:58  -7.15  -4.84  -611.578804    2      1      
iter:  16  00:09:58  -7.39  -4.68  -611.578799    2      1      
iter:  17  00:11:57  -7.52  -4.77  -611.578834    2      1      

Converged after 17 iterations.

Dipole moment: (-55.729960, -35.069876, -0.026710) |e|*Ang

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

Kinetic:       +583.316529
Potential:     -671.564669
External:        +0.000000
XC:            -549.670403
Entropy (-ST):   -1.676140
Local:          +27.177778
--------------------------
Free energy:   -612.416904
Extrapolated:  -611.578834

Fermi level: -5.18572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.23034    0.13550
  0   310     -5.22020    0.13008
  0   311     -5.21464    0.12707
  0   312     -5.18734    0.11201

  1   309     -5.39741    0.39668
  1   310     -5.35577    0.37582
  1   311     -5.30081    0.33764
  1   312     -5.27881    0.31878



Forces in eV/Ang:
  0 O    -0.00000    0.00747    0.08610
  1 Re   -0.00000    0.10169   -2.92847
  2 Re    0.00000   -0.02532    1.93402
  3 O     3.38324    0.00139   -0.48977
  4 O    -3.38324    0.00139   -0.48977
  5 O     0.00000   -0.12589    3.46533
  6 O    -0.00000    0.10318   -3.01209
  7 Re    0.00000   -0.04631   -0.25433
  8 Re   -0.00000    0.33547   -0.97581
  9 O     3.41697   -0.06472   -0.15586
 10 O    -3.41697   -0.06472   -0.15586
 11 O    -0.00000    0.20812    2.72616
 12 O     0.00000    0.00556    0.05743
 13 Re    0.00000   -0.02457   -0.13645
 14 Re    0.00000    0.00323    0.01844
 15 O     0.00138   -0.00626   -0.00306
 16 O    -0.00138   -0.00626   -0.00306
 17 O     0.00000   -0.50111   -0.15400
 18 O     0.00000    0.00317   -0.01314
 19 Re    0.00000   -0.00638   -0.01059
 20 Re   -0.00000    1.25934   -0.44461
 21 O     0.04797    0.09706    0.14392
 22 O    -0.04797    0.09706    0.14392
 23 O     0.00000   -0.01297    0.03321
 24 O    -0.00000    0.01135    0.10530
 25 Re    0.00000   -0.01235   -2.98342
 26 Re    0.00000   -0.00252    2.04112
 27 O     3.38815   -0.04322   -0.45142
 28 O    -3.38815   -0.04322   -0.45142
 29 O    -0.00000    0.05810    3.46183
 30 O     0.00000   -0.03070   -3.05554
 31 Re    0.00000   -0.03979   -0.21736
 32 Re    0.00000   -0.20862   -1.10384
 33 O     3.57755   -0.04213   -0.26196
 34 O    -3.57755   -0.04213   -0.26196
 35 O     0.00000   -0.04935    2.91406
 36 O     0.00000   -0.06227    0.06966
 37 Re    0.00000   -0.05977   -0.08332
 38 Re    0.00000   -0.00789    0.00470
 39 O    -0.00509   -0.01109   -0.00613
 40 O     0.00509   -0.01109   -0.00613
 41 O    -0.00000    0.12876    0.11711
 42 O    -0.00000    0.02785   -0.00035
 43 Re    0.00000   -0.05624   -0.06101
 44 Re   -0.00000    0.56986   -0.60630
 45 O     0.08849    0.26674   -0.08537
 46 O    -0.08849    0.26674   -0.08537
 47 O     0.00000   -0.02866    0.03959
 48 O     0.00000   -0.02604    0.11516
 49 Re    0.00000   -0.05341   -2.93663
 50 Re   -0.00000    0.02766    1.93201
 51 O     3.38268    0.04175   -0.45228
 52 O    -3.38268    0.04175   -0.45228
 53 O     0.00000   -0.00548    3.50481
 54 O     0.00000   -0.06886   -3.00426
 55 Re   -0.00000    0.06609   -0.15876
 56 Re    0.00000   -0.00345   -0.42631
 57 O     3.43863    0.08797   -0.14568
 58 O    -3.43863    0.08797   -0.14568
 59 O     0.00000   -0.11183    2.64530
 60 O     0.00000   -0.02355   -0.05371
 61 Re   -0.00000    0.03253    0.12933
 62 Re    0.00000   -0.00114   -0.00734
 63 O     0.00681   -0.00148   -0.01581
 64 O    -0.00681   -0.00148   -0.01581
 65 O    -0.00000    0.13441   -0.00775
 66 O     0.00000   -0.00819   -0.01318
 67 Re   -0.00000    0.02525    0.03732
 68 Re    0.00000   -0.04818    0.17569
 69 O     0.19647    0.20084   -0.28952
 70 O    -0.19647    0.20084   -0.28952
 71 O     0.00000   -0.04776   -0.04176
 72 N     0.00000   -1.82492    0.18276
 73 N     0.00000   -0.29748    0.63231
 74 O    -0.00000    0.26392    0.44588
 75 O     0.00000   -0.52899    0.06214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.835065   24.519122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.906682   25.653564    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.997179   26.830520    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.514173   24.406143    ( 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  00:36:54  -3.86   +inf  -611.665732    2      1      
iter:   2  00:38:56  -2.60  -2.52  -616.504952    3      1      
iter:   3  00:40:59  -2.95  -1.71  -611.583840    3      1      
iter:   4  00:43:01  -3.62  -2.94  -611.572478    3      1      
iter:   5  00:45:03  -4.08  -3.33  -611.569269    2      1      
iter:   6  00:47:06  -4.46  -3.96  -611.569224    2      1      
iter:   7  00:49:08  -4.76  -4.14  -611.569029    2      1      
iter:   8  00:51:10  -5.05  -4.32  -611.568934    2      1      
iter:   9  00:53:13  -5.45  -4.45  -611.568965    2      1      
iter:  10  00:55:14  -5.73  -4.38  -611.568899    2      1      
iter:  11  00:57:16  -6.02  -4.57  -611.568946    2      1      
iter:  12  00:59:16  -6.20  -4.47  -611.568916    2      1      
iter:  13  01:01:16  -6.47  -4.59  -611.568923    2      1      
iter:  14  01:03:10  -6.71  -4.43  -611.568885    2      1      
iter:  15  01:05:04  -6.94  -4.87  -611.568890    1      1      
iter:  16  01:06:58  -6.94  -4.77  -611.568854    2      1      
iter:  17  01:08:51  -7.34  -4.85  -611.568875    2      1      
iter:  18  01:10:45  -7.43  -5.22  -611.568868    2      1      

Converged after 18 iterations.

Dipole moment: (-55.730004, -35.071910, -0.024044) |e|*Ang

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

Kinetic:       +583.182461
Potential:     -671.439856
External:        +0.000000
XC:            -549.654083
Entropy (-ST):   -1.676391
Local:          +27.180805
--------------------------
Free energy:   -612.407064
Extrapolated:  -611.568868

Fermi level: -5.18276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.22755    0.13559
  0   310     -5.21689    0.12989
  0   311     -5.21184    0.12716
  0   312     -5.18396    0.11178

  1   309     -5.39491    0.39688
  1   310     -5.35306    0.37597
  1   311     -5.29747    0.33732
  1   312     -5.27574    0.31868



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.08476
  1 Re   -0.00000    0.10167   -2.92735
  2 Re    0.00000   -0.02537    1.93641
  3 O     3.38410    0.00139   -0.48951
  4 O    -3.38410    0.00139   -0.48951
  5 O     0.00000   -0.12589    3.46690
  6 O    -0.00000    0.10332   -3.00773
  7 Re    0.00000   -0.04640   -0.25283
  8 Re   -0.00000    0.33581   -0.97466
  9 O     3.41685   -0.06475   -0.15573
 10 O    -3.41685   -0.06475   -0.15573
 11 O    -0.00000    0.20793    2.72693
 12 O     0.00000    0.00585    0.05922
 13 Re    0.00000   -0.02504   -0.13645
 14 Re    0.00000    0.00360    0.01940
 15 O     0.00139   -0.00636   -0.00298
 16 O    -0.00139   -0.00636   -0.00298
 17 O     0.00000   -0.50300   -0.15109
 18 O     0.00000    0.00280   -0.01269
 19 Re    0.00000   -0.00634   -0.01051
 20 Re   -0.00000    1.25162   -0.44259
 21 O     0.04808    0.09895    0.14764
 22 O    -0.04808    0.09895    0.14764
 23 O     0.00000   -0.01329    0.03451
 24 O    -0.00000    0.01132    0.10398
 25 Re    0.00000   -0.01231   -2.98225
 26 Re    0.00000   -0.00249    2.04348
 27 O     3.38900   -0.04323   -0.45117
 28 O    -3.38900   -0.04323   -0.45117
 29 O    -0.00000    0.05810    3.46349
 30 O     0.00000   -0.03076   -3.05126
 31 Re    0.00000   -0.03974   -0.21588
 32 Re    0.00000   -0.20878   -1.10290
 33 O     3.57741   -0.04215   -0.26180
 34 O    -3.57741   -0.04215   -0.26180
 35 O     0.00000   -0.04930    2.91514
 36 O     0.00000   -0.06276    0.07144
 37 Re    0.00000   -0.05970   -0.08448
 38 Re    0.00000   -0.00787    0.00533
 39 O    -0.00509   -0.01112   -0.00629
 40 O     0.00509   -0.01112   -0.00629
 41 O    -0.00000    0.12887    0.11857
 42 O    -0.00000    0.02807   -0.00065
 43 Re    0.00000   -0.05707   -0.05941
 44 Re   -0.00000    0.58705   -0.56413
 45 O     0.08961    0.26760   -0.08458
 46 O    -0.08961    0.26760   -0.08458
 47 O     0.00000   -0.02908    0.04048
 48 O     0.00000   -0.02601    0.11384
 49 Re    0.00000   -0.05340   -2.93552
 50 Re   -0.00000    0.02769    1.93438
 51 O     3.38353    0.04175   -0.45203
 52 O    -3.38353    0.04175   -0.45203
 53 O     0.00000   -0.00549    3.50641
 54 O     0.00000   -0.06886   -2.99992
 55 Re   -0.00000    0.06605   -0.15732
 56 Re    0.00000   -0.00346   -0.42511
 57 O     3.43849    0.08797   -0.14551
 58 O    -3.43849    0.08797   -0.14551
 59 O     0.00000   -0.11167    2.64625
 60 O     0.00000   -0.02330   -0.05353
 61 Re   -0.00000    0.03268    0.13061
 62 Re    0.00000   -0.00158   -0.00667
 63 O     0.00697   -0.00137   -0.01602
 64 O    -0.00697   -0.00137   -0.01602
 65 O    -0.00000    0.13670   -0.00637
 66 O     0.00000   -0.00764   -0.01300
 67 Re   -0.00000    0.02547    0.03912
 68 Re    0.00000   -0.04875    0.17911
 69 O     0.19820    0.20259   -0.29054
 70 O    -0.19820    0.20259   -0.29054
 71 O     0.00000   -0.04774   -0.04111
 72 N     0.00000   -1.88726    0.23502
 73 N     0.00000   -0.30480    0.54553
 74 O    -0.00000    0.28060    0.50769
 75 O     0.00000   -0.56526    0.00367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.841125   24.518379    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.908470   25.652891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.996146   26.829370    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.517087   24.406388    ( 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  01:39:21  -3.89   +inf  -611.566002    2      1      
iter:   2  01:41:23  -3.51  -2.99  -612.137635    3      1      
iter:   3  01:43:25  -3.77  -2.14  -611.554558    3      1      
iter:   4  01:45:26  -4.43  -3.58  -611.553806    2      1      
iter:   5  01:47:27  -4.94  -3.91  -611.553586    2      1      
iter:   6  01:49:27  -5.18  -4.33  -611.553598    2      1      
iter:   7  01:51:27  -5.60  -4.36  -611.553642    2      1      
iter:   8  01:53:26  -5.99  -4.46  -611.553594    2      1      
iter:   9  01:55:26  -6.00  -4.58  -611.553834    2      1      
iter:  10  01:57:26  -6.45  -3.98  -611.553585    2      1      
iter:  11  01:59:27  -6.47  -4.39  -611.553589    2      1      
iter:  12  02:01:27  -6.86  -4.47  -611.553588    2      1      
iter:  13  02:03:28  -7.24  -4.92  -611.553590    2      1      
iter:  14  02:05:27  -7.42  -4.91  -611.553585    2      1      

Converged after 14 iterations.

Dipole moment: (-55.729995, -35.073547, -0.021738) |e|*Ang

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

Kinetic:       +583.221152
Potential:     -671.457078
External:        +0.000000
XC:            -549.662090
Entropy (-ST):   -1.676579
Local:          +27.182721
--------------------------
Free energy:   -612.391874
Extrapolated:  -611.553585

Fermi level: -5.18050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.22529    0.13559
  0   310     -5.21464    0.12989
  0   311     -5.20959    0.12716
  0   312     -5.18171    0.11178

  1   309     -5.39266    0.39688
  1   310     -5.35087    0.37601
  1   311     -5.29501    0.33716
  1   312     -5.27341    0.31861



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.08489
  1 Re   -0.00000    0.10155   -2.92672
  2 Re    0.00000   -0.02538    1.93541
  3 O     3.38406    0.00139   -0.48901
  4 O    -3.38406    0.00139   -0.48901
  5 O     0.00000   -0.12605    3.46678
  6 O    -0.00000    0.10353   -3.00837
  7 Re    0.00000   -0.04637   -0.25267
  8 Re   -0.00000    0.33609   -0.97482
  9 O     3.41692   -0.06469   -0.15521
 10 O    -3.41692   -0.06469   -0.15521
 11 O    -0.00000    0.20805    2.72620
 12 O     0.00000    0.00565    0.05945
 13 Re    0.00000   -0.02607   -0.13714
 14 Re    0.00000    0.00365    0.01966
 15 O     0.00125   -0.00638   -0.00241
 16 O    -0.00125   -0.00638   -0.00241
 17 O     0.00000   -0.50628   -0.15140
 18 O     0.00000    0.00270   -0.01278
 19 Re    0.00000   -0.00603   -0.01089
 20 Re   -0.00000    1.24847   -0.45035
 21 O     0.04831    0.10076    0.15170
 22 O    -0.04831    0.10076    0.15170
 23 O     0.00000   -0.01401    0.03535
 24 O    -0.00000    0.01125    0.10411
 25 Re    0.00000   -0.01226   -2.98152
 26 Re    0.00000   -0.00249    2.04243
 27 O     3.38899   -0.04324   -0.45065
 28 O    -3.38899   -0.04324   -0.45065
 29 O    -0.00000    0.05801    3.46347
 30 O     0.00000   -0.03076   -3.05189
 31 Re    0.00000   -0.03979   -0.21579
 32 Re    0.00000   -0.20865   -1.10333
 33 O     3.57742   -0.04225   -0.26125
 34 O    -3.57742   -0.04225   -0.26125
 35 O     0.00000   -0.04932    2.91447
 36 O     0.00000   -0.06313    0.07207
 37 Re    0.00000   -0.06002   -0.08639
 38 Re    0.00000   -0.00800    0.00531
 39 O    -0.00543   -0.01115   -0.00562
 40 O     0.00543   -0.01115   -0.00562
 41 O    -0.00000    0.12976    0.12199
 42 O    -0.00000    0.02828   -0.00141
 43 Re    0.00000   -0.05780   -0.06030
 44 Re   -0.00000    0.60520   -0.53773
 45 O     0.09149    0.26902   -0.08592
 46 O    -0.09149    0.26902   -0.08592
 47 O     0.00000   -0.02919    0.04082
 48 O     0.00000   -0.02600    0.11386
 49 Re    0.00000   -0.05330   -2.93491
 50 Re   -0.00000    0.02772    1.93336
 51 O     3.38351    0.04175   -0.45153
 52 O    -3.38351    0.04175   -0.45153
 53 O     0.00000   -0.00536    3.50616
 54 O     0.00000   -0.06903   -3.00058
 55 Re   -0.00000    0.06603   -0.15718
 56 Re    0.00000   -0.00371   -0.42527
 57 O     3.43859    0.08794   -0.14489
 58 O    -3.43859    0.08794   -0.14489
 59 O     0.00000   -0.11171    2.64567
 60 O     0.00000   -0.02309   -0.05457
 61 Re   -0.00000    0.03355    0.13194
 62 Re    0.00000   -0.00154   -0.00648
 63 O     0.00685   -0.00129   -0.01545
 64 O    -0.00685   -0.00129   -0.01545
 65 O    -0.00000    0.13813   -0.00716
 66 O     0.00000   -0.00731   -0.01318
 67 Re   -0.00000    0.02534    0.03975
 68 Re    0.00000   -0.04861    0.18377
 69 O     0.20037    0.20422   -0.29312
 70 O    -0.20037    0.20422   -0.29312
 71 O     0.00000   -0.04775   -0.04086
 72 N     0.00000   -1.94970    0.26684
 73 N     0.00000   -0.31553    0.54150
 74 O    -0.00000    0.27861    0.55778
 75 O     0.00000   -0.58586   -0.04871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.876425   24.516844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.919293   25.651955    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.993495   26.826077    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.533140   24.405552    ( 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  02:41:09  -2.43   +inf  -611.584017    3      1      
iter:   2  02:43:12  -2.49  -2.50  -616.614299    3      1      
iter:   3  02:45:14  -2.86  -1.68  -611.489643    3      1      
iter:   4  02:47:16  -3.39  -2.92  -611.474131    3      1      
iter:   5  02:49:17  -3.89  -3.13  -611.470753    2      1      
iter:   6  02:51:18  -4.05  -3.48  -611.468999    3      1      
iter:   7  02:53:18  -4.40  -3.58  -611.468649    2      1      
iter:   8  02:55:18  -4.69  -3.80  -611.468827    2      1      
iter:   9  02:57:17  -4.98  -3.62  -611.471290    2      1      
iter:  10  02:59:17  -5.00  -3.21  -611.468475    3      1      
iter:  11  03:01:17  -5.24  -3.69  -611.468407    2      1      
iter:  12  03:03:18  -5.27  -3.75  -611.467939    2      1      
iter:  13  03:05:18  -5.50  -4.17  -611.467935    2      1      
iter:  14  03:07:18  -5.96  -4.23  -611.467964    2      1      
iter:  15  03:09:18  -6.26  -4.29  -611.468004    2      1      
iter:  16  03:11:18  -6.25  -3.82  -611.468025    2      1      
iter:  17  03:13:18  -6.55  -4.12  -611.467994    2      1      
iter:  18  03:15:18  -6.60  -4.36  -611.467925    2      1      
iter:  19  03:17:17  -6.65  -4.58  -611.467933    2      1      
iter:  20  03:19:17  -6.85  -4.49  -611.467945    2      1      
iter:  21  03:21:16  -7.04  -4.70  -611.467906    2      1      
iter:  22  03:23:16  -7.07  -4.30  -611.467979    2      1      
iter:  23  03:25:16  -7.16  -4.36  -611.467950    2      1      
iter:  24  03:27:15  -7.25  -4.76  -611.467922    2      1      
iter:  25  03:29:15  -7.44  -4.96  -611.467927    2      1      

Converged after 25 iterations.

Dipole moment: (-55.729909, -35.083540, -0.004646) |e|*Ang

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

Kinetic:       +583.426807
Potential:     -671.541413
External:        +0.000000
XC:            -549.692184
Entropy (-ST):   -1.677379
Local:          +27.177552
--------------------------
Free energy:   -612.306617
Extrapolated:  -611.467927

Fermi level: -5.16476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.20931    0.13546
  0   310     -5.19934    0.13013
  0   311     -5.19359    0.12702
  0   312     -5.16638    0.11201

  1   309     -5.37681    0.39683
  1   310     -5.33504    0.37596
  1   311     -5.27853    0.33656
  1   312     -5.25724    0.31823



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.08359
  1 Re   -0.00000    0.10029   -2.92558
  2 Re    0.00000   -0.02544    1.93552
  3 O     3.38457    0.00139   -0.48888
  4 O    -3.38457    0.00139   -0.48888
  5 O     0.00000   -0.12595    3.46646
  6 O    -0.00000    0.10348   -3.00708
  7 Re    0.00000   -0.04655   -0.25255
  8 Re   -0.00000    0.33658   -0.97484
  9 O     3.41660   -0.06473   -0.15530
 10 O    -3.41660   -0.06473   -0.15530
 11 O    -0.00000    0.20820    2.72636
 12 O     0.00000    0.00642    0.06474
 13 Re    0.00000   -0.03133   -0.13985
 14 Re    0.00000    0.00398    0.02115
 15 O     0.00085   -0.00660   -0.00292
 16 O    -0.00085   -0.00660   -0.00292
 17 O     0.00000   -0.52254   -0.14080
 18 O     0.00000    0.00309   -0.01404
 19 Re    0.00000   -0.00506   -0.02051
 20 Re   -0.00000    1.25304   -0.50414
 21 O     0.05590    0.10929    0.15537
 22 O    -0.05590    0.10929    0.15537
 23 O     0.00000   -0.01309    0.04305
 24 O    -0.00000    0.01099    0.10273
 25 Re    0.00000   -0.01201   -2.98033
 26 Re    0.00000   -0.00233    2.04265
 27 O     3.38954   -0.04325   -0.45053
 28 O    -3.38954   -0.04325   -0.45053
 29 O    -0.00000    0.05742    3.46354
 30 O     0.00000   -0.03088   -3.05076
 31 Re    0.00000   -0.03993   -0.21548
 32 Re    0.00000   -0.20738   -1.10394
 33 O     3.57686   -0.04251   -0.26112
 34 O    -3.57686   -0.04251   -0.26112
 35 O     0.00000   -0.04915    2.91458
 36 O     0.00000   -0.06702    0.07901
 37 Re    0.00000   -0.05911   -0.10081
 38 Re    0.00000   -0.00843    0.00596
 39 O    -0.00589   -0.01116   -0.00583
 40 O     0.00589   -0.01116   -0.00583
 41 O    -0.00000    0.13070    0.13878
 42 O    -0.00000    0.02919   -0.00038
 43 Re    0.00000   -0.05852   -0.07069
 44 Re   -0.00000    0.67016   -0.47120
 45 O     0.08416    0.27218   -0.08595
 46 O    -0.08416    0.27218   -0.08595
 47 O     0.00000   -0.02965    0.04489
 48 O     0.00000   -0.02595    0.11192
 49 Re    0.00000   -0.05205   -2.93379
 50 Re   -0.00000    0.02772    1.93336
 51 O     3.38402    0.04171   -0.45141
 52 O    -3.38402    0.04171   -0.45141
 53 O     0.00000   -0.00531    3.50713
 54 O     0.00000   -0.06874   -2.99914
 55 Re   -0.00000    0.06604   -0.15672
 56 Re    0.00000   -0.00463   -0.42315
 57 O     3.43847    0.08783   -0.14467
 58 O    -3.43847    0.08783   -0.14467
 59 O     0.00000   -0.11180    2.64637
 60 O     0.00000   -0.02265   -0.05659
 61 Re   -0.00000    0.03755    0.13779
 62 Re    0.00000   -0.00148   -0.00559
 63 O     0.00695   -0.00093   -0.01615
 64 O    -0.00695   -0.00093   -0.01615
 65 O    -0.00000    0.14522   -0.01157
 66 O     0.00000   -0.00715   -0.01527
 67 Re   -0.00000    0.02427    0.03842
 68 Re    0.00000   -0.04599    0.18512
 69 O     0.21136    0.21520   -0.30946
 70 O    -0.21136    0.21520   -0.30946
 71 O     0.00000   -0.05108   -0.03819
 72 N     0.00000   -2.08927    0.21354
 73 N     0.00000   -0.30145    0.40536
 74 O    -0.00000    0.29440    0.79233
 75 O     0.00000   -0.60463   -0.15378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.899749   24.511248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.926240   25.646713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.988447   26.824402    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.543468   24.403521    ( 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  03:59:32  -2.72   +inf  -611.462094    3      1      
iter:   2  04:01:32  -2.81  -2.67  -613.886920    3      1      
iter:   3  04:03:32  -3.17  -1.83  -611.414885    3      1      
iter:   4  04:05:32  -3.71  -3.04  -611.408653    3      1      
iter:   5  04:07:32  -4.29  -3.40  -611.406952    2      1      
iter:   6  04:09:32  -4.47  -3.78  -611.406217    2      1      
iter:   7  04:11:33  -4.65  -3.86  -611.406013    2      1      
iter:   8  04:13:34  -4.69  -3.88  -611.409838    2      1      
iter:   9  04:15:34  -5.13  -3.25  -611.405986    2      1      
iter:  10  04:17:34  -5.43  -3.83  -611.405913    2      1      
iter:  11  04:19:33  -5.77  -3.94  -611.405912    2      1      
iter:  12  04:21:33  -6.01  -4.09  -611.405861    2      1      
iter:  13  04:23:33  -5.97  -4.30  -611.405856    2      1      
iter:  14  04:25:33  -6.05  -4.31  -611.406162    2      1      
iter:  15  04:27:32  -6.42  -3.89  -611.405823    2      1      
iter:  16  04:29:32  -6.53  -4.03  -611.405860    2      1      
iter:  17  04:31:32  -6.67  -4.42  -611.405854    2      1      
iter:  18  04:33:32  -6.80  -4.53  -611.405850    2      1      
iter:  19  04:35:31  -7.12  -4.69  -611.405844    2      1      
iter:  20  04:37:31  -7.27  -4.79  -611.405874    2      1      
iter:  21  04:39:30  -7.40  -4.59  -611.405813    2      1      

Converged after 21 iterations.

Dipole moment: (-55.729897, -35.082641, -0.008352) |e|*Ang

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

Kinetic:       +583.451945
Potential:     -671.555215
External:        +0.000000
XC:            -549.646318
Entropy (-ST):   -1.677872
Local:          +27.182711
--------------------------
Free energy:   -612.244749
Extrapolated:  -611.405813

Fermi level: -5.16761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.21228    0.13552
  0   310     -5.20209    0.13008
  0   311     -5.19659    0.12710
  0   312     -5.16901    0.11189

  1   309     -5.38001    0.39698
  1   310     -5.33834    0.37622
  1   311     -5.28052    0.33586
  1   312     -5.25973    0.31791



Forces in eV/Ang:
  0 O    -0.00000    0.00745    0.08252
  1 Re   -0.00000    0.10007   -2.92344
  2 Re    0.00000   -0.02554    1.93815
  3 O     3.38480    0.00140   -0.48814
  4 O    -3.38480    0.00140   -0.48814
  5 O     0.00000   -0.12593    3.46842
  6 O    -0.00000    0.10396   -3.00429
  7 Re    0.00000   -0.04669   -0.25141
  8 Re   -0.00000    0.33780   -0.97418
  9 O     3.41693   -0.06461   -0.15466
 10 O    -3.41693   -0.06461   -0.15466
 11 O    -0.00000    0.20800    2.72639
 12 O     0.00000    0.00633    0.06845
 13 Re    0.00000   -0.03418   -0.14093
 14 Re    0.00000    0.00467    0.02371
 15 O     0.00035   -0.00666   -0.00196
 16 O    -0.00035   -0.00666   -0.00196
 17 O     0.00000   -0.53235   -0.14602
 18 O     0.00000    0.00292   -0.01251
 19 Re    0.00000   -0.00450   -0.02389
 20 Re   -0.00000    1.22996   -0.54157
 21 O     0.05702    0.11533    0.16369
 22 O    -0.05702    0.11533    0.16369
 23 O     0.00000   -0.01375    0.04101
 24 O    -0.00000    0.01084    0.10169
 25 Re    0.00000   -0.01200   -2.97798
 26 Re    0.00000   -0.00226    2.04534
 27 O     3.38983   -0.04329   -0.44973
 28 O    -3.38983   -0.04329   -0.44973
 29 O    -0.00000    0.05712    3.46559
 30 O     0.00000   -0.03109   -3.04797
 31 Re    0.00000   -0.03993   -0.21456
 32 Re    0.00000   -0.20722   -1.10376
 33 O     3.57704   -0.04277   -0.26036
 34 O    -3.57704   -0.04277   -0.26036
 35 O     0.00000   -0.04906    2.91531
 36 O     0.00000   -0.06856    0.08341
 37 Re    0.00000   -0.06057   -0.10622
 38 Re    0.00000   -0.00872    0.00715
 39 O    -0.00613   -0.01119   -0.00494
 40 O     0.00613   -0.01119   -0.00494
 41 O    -0.00000    0.13442    0.14711
 42 O    -0.00000    0.02967   -0.00075
 43 Re    0.00000   -0.06208   -0.07127
 44 Re   -0.00000    0.70671   -0.48082
 45 O     0.09180    0.27833   -0.09877
 46 O    -0.09180    0.27833   -0.09877
 47 O     0.00000   -0.03031    0.04335
 48 O     0.00000   -0.02591    0.11057
 49 Re    0.00000   -0.05173   -2.93171
 50 Re   -0.00000    0.02780    1.93597
 51 O     3.38429    0.04170   -0.45066
 52 O    -3.38429    0.04170   -0.45066
 53 O     0.00000   -0.00523    3.50891
 54 O     0.00000   -0.06886   -2.99625
 55 Re   -0.00000    0.06596   -0.15559
 56 Re    0.00000   -0.00548   -0.42117
 57 O     3.43893    0.08771   -0.14387
 58 O    -3.43893    0.08771   -0.14387
 59 O     0.00000   -0.11155    2.64722
 60 O     0.00000   -0.02196   -0.05852
 61 Re   -0.00000    0.03984    0.14323
 62 Re    0.00000   -0.00182   -0.00367
 63 O     0.00699   -0.00082   -0.01564
 64 O    -0.00699   -0.00082   -0.01564
 65 O    -0.00000    0.15146   -0.00983
 66 O     0.00000   -0.00526   -0.01505
 67 Re   -0.00000    0.02467    0.04124
 68 Re    0.00000   -0.04012    0.19107
 69 O     0.22013    0.22361   -0.32191
 70 O    -0.22013    0.22361   -0.32191
 71 O     0.00000   -0.05294   -0.04078
 72 N     0.00000   -2.16963    0.26726
 73 N     0.00000   -0.28463    0.69863
 74 O    -0.00000    0.28492    0.49366
 75 O     0.00000   -0.62844   -0.11490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.934812   24.506664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.935997   25.642110    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.982636   26.819617    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.558720   24.402093    ( 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  05:17:41  -2.39   +inf  -612.025698    3      1      
iter:   2  05:19:41  -1.72  -2.10  -640.727043    32     1      
iter:   3  05:21:42  -2.19  -1.34  -611.591809    4      1      
iter:   4  05:23:42  -2.67  -2.32  -611.317887    3      1      
iter:   5  05:25:41  -3.18  -3.02  -611.315848    2      1      
iter:   6  05:27:41  -3.53  -3.21  -611.312106    3      1      
iter:   7  05:29:41  -3.89  -3.48  -611.311243    2      1      
iter:   8  05:31:42  -4.13  -3.61  -611.310387    2      1      
iter:   9  05:33:43  -4.33  -3.78  -611.311645    2      1      
iter:  10  05:35:43  -4.91  -3.44  -611.310827    2      1      
iter:  11  05:37:43  -5.00  -3.49  -611.310637    2      1      
iter:  12  05:39:43  -5.10  -3.65  -611.310092    2      1      
iter:  13  05:41:43  -5.27  -3.88  -611.310045    2      1      
iter:  14  05:43:43  -5.43  -4.15  -611.309989    2      1      
iter:  15  05:45:43  -5.67  -4.24  -611.310060    2      1      
iter:  16  05:47:45  -6.19  -4.22  -611.310000    2      1      
iter:  17  05:50:05  -6.22  -3.96  -611.310038    2      1      
iter:  18  05:52:24  -6.30  -4.21  -611.310023    2      1      
iter:  19  05:54:44  -6.50  -4.32  -611.310048    2      1      
iter:  20  05:57:04  -6.53  -4.58  -611.310044    2      1      
iter:  21  05:59:24  -6.70  -4.63  -611.310092    2      1      
iter:  22  06:01:45  -7.01  -4.51  -611.310025    2      1      
iter:  23  06:04:04  -7.14  -4.33  -611.310060    2      1      
iter:  24  06:06:24  -7.17  -4.68  -611.310057    2      1      
iter:  25  06:08:45  -7.33  -4.65  -611.310051    2      1      
iter:  26  06:11:03  -7.51  -4.94  -611.310039    2      1      

Converged after 26 iterations.

Dipole moment: (-55.729804, -35.090423, 0.002478) |e|*Ang

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

Kinetic:       +583.544399
Potential:     -671.561016
External:        +0.000000
XC:            -549.640110
Entropy (-ST):   -1.678658
Local:          +27.186018
--------------------------
Free energy:   -612.149368
Extrapolated:  -611.310039

Fermi level: -5.15877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.20302    0.13530
  0   310     -5.19410    0.13054
  0   311     -5.18738    0.12690
  0   312     -5.16107    0.11239

  1   309     -5.37049    0.39669
  1   310     -5.32915    0.37602
  1   311     -5.27127    0.33552
  1   312     -5.25046    0.31752



Forces in eV/Ang:
  0 O    -0.00000    0.00748    0.08195
  1 Re   -0.00000    0.09855   -2.92508
  2 Re    0.00000   -0.02558    1.93187
  3 O     3.38453    0.00141   -0.49028
  4 O    -3.38453    0.00141   -0.49028
  5 O     0.00000   -0.12566    3.46622
  6 O    -0.00000    0.10370   -3.00828
  7 Re    0.00000   -0.04682   -0.25300
  8 Re   -0.00000    0.33812   -0.97660
  9 O     3.41697   -0.06461   -0.15571
 10 O    -3.41697   -0.06461   -0.15571
 11 O    -0.00000    0.20824    2.72602
 12 O     0.00000    0.00637    0.07284
 13 Re    0.00000   -0.03939   -0.14466
 14 Re    0.00000    0.00486    0.02340
 15 O     0.00000   -0.00671   -0.00328
 16 O    -0.00000   -0.00671   -0.00328
 17 O     0.00000   -0.54452   -0.14504
 18 O     0.00000    0.00433   -0.01377
 19 Re    0.00000   -0.00321   -0.02929
 20 Re   -0.00000    1.21756   -0.61227
 21 O     0.06323    0.12304    0.17250
 22 O    -0.06323    0.12304    0.17250
 23 O     0.00000   -0.01368    0.04792
 24 O    -0.00000    0.01060    0.10108
 25 Re    0.00000   -0.01184   -2.97964
 26 Re    0.00000   -0.00210    2.03922
 27 O     3.38964   -0.04330   -0.45186
 28 O    -3.38964   -0.04330   -0.45186
 29 O    -0.00000    0.05636    3.46370
 30 O     0.00000   -0.03120   -3.05190
 31 Re    0.00000   -0.04008   -0.21610
 32 Re    0.00000   -0.20573   -1.10651
 33 O     3.57661   -0.04303   -0.26120
 34 O    -3.57661   -0.04303   -0.26120
 35 O     0.00000   -0.04892    2.91446
 36 O     0.00000   -0.07220    0.08938
 37 Re    0.00000   -0.06065   -0.12156
 38 Re    0.00000   -0.00907    0.00693
 39 O    -0.00606   -0.01124   -0.00539
 40 O     0.00606   -0.01124   -0.00539
 41 O    -0.00000    0.13655    0.16415
 42 O    -0.00000    0.03094    0.00087
 43 Re    0.00000   -0.06254   -0.08036
 44 Re   -0.00000    0.77083   -0.43596
 45 O     0.08999    0.28130   -0.10304
 46 O    -0.08999    0.28130   -0.10304
 47 O     0.00000   -0.03078    0.04713
 48 O     0.00000   -0.02590    0.10935
 49 Re    0.00000   -0.05017   -2.93339
 50 Re   -0.00000    0.02777    1.92958
 51 O     3.38404    0.04165   -0.45280
 52 O    -3.38404    0.04165   -0.45280
 53 O     0.00000   -0.00515    3.50812
 54 O     0.00000   -0.06842   -2.99993
 55 Re   -0.00000    0.06598   -0.15688
 56 Re    0.00000   -0.00647   -0.42116
 57 O     3.43916    0.08756   -0.14462
 58 O    -3.43916    0.08756   -0.14462
 59 O     0.00000   -0.11176    2.64720
 60 O     0.00000   -0.02139   -0.06076
 61 Re   -0.00000    0.04424    0.14865
 62 Re    0.00000   -0.00161   -0.00362
 63 O     0.00731   -0.00052   -0.01651
 64 O    -0.00731   -0.00052   -0.01651
 65 O    -0.00000    0.15603   -0.01775
 66 O     0.00000   -0.00635   -0.01792
 67 Re   -0.00000    0.02349    0.04148
 68 Re    0.00000   -0.03684    0.20176
 69 O     0.23165    0.23401   -0.33743
 70 O    -0.23165    0.23401   -0.33743
 71 O     0.00000   -0.05561   -0.03714
 72 N     0.00000   -2.17303    0.15910
 73 N     0.00000   -0.29636    0.80625
 74 O    -0.00000    0.28068    0.53075
 75 O     0.00000   -0.63870   -0.13886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.923431   24.500702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.932142   25.637732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.974432   26.828180    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.550100   24.399332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:04  -2.81   +inf  -611.458683    4      1      
iter:   2  06:31:28  -2.79  -2.58  -613.824789    3      1      
iter:   3  06:33:48  -3.04  -1.83  -611.466634    3      1      
iter:   4  06:36:09  -3.41  -2.48  -611.361969    3      1      
iter:   5  06:38:29  -3.84  -2.99  -611.337633    3      1      
iter:   6  06:40:49  -4.02  -3.41  -611.334435    2      1      
iter:   7  06:43:11  -4.52  -3.55  -611.333976    2      1      
iter:   8  06:45:31  -4.68  -3.54  -611.332925    2      1      
iter:   9  06:47:51  -4.59  -3.65  -611.340144    2      1      
iter:  10  06:50:11  -5.06  -3.09  -611.332575    2      1      
iter:  11  06:52:31  -5.18  -3.80  -611.332420    2      1      
iter:  12  06:54:51  -5.28  -3.74  -611.332405    2      1      
iter:  13  06:57:11  -5.33  -3.79  -611.332176    2      1      
iter:  14  06:59:31  -5.52  -4.22  -611.332114    2      1      
iter:  15  07:01:50  -5.70  -4.38  -611.332941    2      1      
iter:  16  07:04:10  -6.08  -3.64  -611.332108    2      1      
iter:  17  07:06:31  -6.29  -4.22  -611.332143    2      1      
iter:  18  07:08:50  -6.51  -4.24  -611.332138    2      1      
iter:  19  07:11:11  -6.62  -4.35  -611.332150    2      1      
iter:  20  07:13:32  -6.77  -4.49  -611.332121    2      1      
iter:  21  07:15:53  -7.00  -4.69  -611.332178    2      1      
iter:  22  07:18:14  -7.20  -4.36  -611.332093    2      1      
iter:  23  07:20:34  -7.19  -4.40  -611.332121    2      1      
iter:  24  07:22:54  -7.04  -4.80  -611.332129    2      1      
iter:  25  07:25:14  -7.21  -4.47  -611.332138    2      1      
iter:  26  07:27:31  -7.62  -4.97  -611.332127    2      1      

Converged after 26 iterations.

Dipole moment: (-55.730085, -35.071387, -0.029682) |e|*Ang

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

Kinetic:       +582.837177
Potential:     -671.092265
External:        +0.000000
XC:            -549.423469
Entropy (-ST):   -1.677827
Local:          +27.185343
--------------------------
Free energy:   -612.171041
Extrapolated:  -611.332127

Fermi level: -5.18863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.23288    0.13530
  0   310     -5.22426    0.13070
  0   311     -5.21721    0.12688
  0   312     -5.19097    0.11242

  1   309     -5.40044    0.39673
  1   310     -5.35899    0.37600
  1   311     -5.30137    0.33572
  1   312     -5.28056    0.31773



Forces in eV/Ang:
  0 O    -0.00000    0.00747    0.08404
  1 Re   -0.00000    0.09957   -2.92611
  2 Re    0.00000   -0.02555    1.93431
  3 O     3.38408    0.00141   -0.48968
  4 O    -3.38408    0.00141   -0.48968
  5 O     0.00000   -0.12573    3.46679
  6 O    -0.00000    0.10375   -3.00918
  7 Re    0.00000   -0.04684   -0.25329
  8 Re   -0.00000    0.33837   -0.97656
  9 O     3.41697   -0.06459   -0.15594
 10 O    -3.41697   -0.06459   -0.15594
 11 O    -0.00000    0.20803    2.72585
 12 O     0.00000    0.00571    0.06961
 13 Re    0.00000   -0.03631   -0.14740
 14 Re    0.00000    0.00495    0.02163
 15 O     0.00016   -0.00647   -0.00360
 16 O    -0.00016   -0.00647   -0.00360
 17 O     0.00000   -0.54402   -0.17528
 18 O     0.00000    0.00438   -0.01301
 19 Re    0.00000   -0.00316   -0.02071
 20 Re   -0.00000    1.22302   -0.59571
 21 O     0.06020    0.11778    0.17290
 22 O    -0.06020    0.11778    0.17290
 23 O     0.00000   -0.01411    0.03504
 24 O    -0.00000    0.01080    0.10328
 25 Re    0.00000   -0.01226   -2.98067
 26 Re    0.00000   -0.00217    2.04161
 27 O     3.38916   -0.04329   -0.45127
 28 O    -3.38916   -0.04329   -0.45127
 29 O    -0.00000    0.05670    3.46359
 30 O     0.00000   -0.03128   -3.05277
 31 Re    0.00000   -0.04002   -0.21661
 32 Re    0.00000   -0.20633   -1.10576
 33 O     3.57699   -0.04302   -0.26151
 34 O    -3.57699   -0.04302   -0.26151
 35 O     0.00000   -0.04893    2.91466
 36 O     0.00000   -0.07091    0.08607
 37 Re    0.00000   -0.06127   -0.11351
 38 Re    0.00000   -0.00847    0.00565
 39 O    -0.00573   -0.01141   -0.00608
 40 O     0.00573   -0.01141   -0.00608
 41 O    -0.00000    0.14059    0.14741
 42 O    -0.00000    0.03148   -0.00062
 43 Re    0.00000   -0.06307   -0.07015
 44 Re   -0.00000    0.70599   -0.59165
 45 O     0.10742    0.28693   -0.11807
 46 O    -0.10742    0.28693   -0.11807
 47 O     0.00000   -0.03054    0.04143
 48 O     0.00000   -0.02599    0.11180
 49 Re    0.00000   -0.05083   -2.93447
 50 Re   -0.00000    0.02777    1.93208
 51 O     3.38360    0.04167   -0.45219
 52 O    -3.38360    0.04167   -0.45219
 53 O     0.00000   -0.00527    3.50752
 54 O     0.00000   -0.06853   -3.00081
 55 Re   -0.00000    0.06609   -0.15723
 56 Re    0.00000   -0.00649   -0.42073
 57 O     3.43923    0.08769   -0.14504
 58 O    -3.43923    0.08769   -0.14504
 59 O     0.00000   -0.11167    2.64695
 60 O     0.00000   -0.02172   -0.06173
 61 Re   -0.00000    0.04192    0.14519
 62 Re    0.00000   -0.00167   -0.00441
 63 O     0.00724   -0.00086   -0.01683
 64 O    -0.00724   -0.00086   -0.01683
 65 O    -0.00000    0.15234   -0.01479
 66 O     0.00000   -0.00645   -0.01715
 67 Re   -0.00000    0.02389    0.04474
 68 Re    0.00000   -0.02713    0.20484
 69 O     0.22778    0.23041   -0.33050
 70 O    -0.22778    0.23041   -0.33050
 71 O     0.00000   -0.05506   -0.04368
 72 N     0.00000   -2.08803    0.47847
 73 N     0.00000   -0.30994    1.57622
 74 O    -0.00000    0.22608   -0.44246
 75 O     0.00000   -0.60420    0.00871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.930311   24.508974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.932836   25.644890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.973458   26.826244    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.551894   24.401726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:02  -3.18   +inf  -611.363995    3      1      
iter:   2  07:52:23  -3.36  -2.89  -611.860610    4      1      
iter:   3  07:54:43  -3.62  -2.16  -611.377294    3      1      
iter:   4  07:57:03  -3.95  -2.67  -611.339401    3      1      
iter:   5  07:59:22  -4.24  -3.24  -611.332098    3      1      
iter:   6  08:01:42  -4.32  -3.34  -611.329660    3      1      
iter:   7  08:04:02  -4.80  -3.62  -611.329351    2      1      
iter:   8  08:06:23  -5.00  -3.60  -611.329632    2      1      
iter:   9  08:08:44  -5.03  -3.48  -611.330685    2      1      
iter:  10  08:11:04  -5.07  -3.26  -611.328784    2      1      
iter:  11  08:13:25  -5.56  -3.68  -611.328345    2      1      
iter:  12  08:15:45  -5.88  -4.05  -611.328274    2      1      
iter:  13  08:18:05  -5.68  -4.16  -611.328243    2      1      
iter:  14  08:20:26  -5.64  -4.21  -611.328258    2      1      
iter:  15  08:22:46  -6.04  -4.43  -611.328209    2      1      
iter:  16  08:25:07  -6.33  -3.98  -611.328283    2      1      
iter:  17  08:27:27  -6.60  -4.25  -611.328334    2      1      
iter:  18  08:29:47  -6.70  -4.10  -611.328221    2      1      
iter:  19  08:32:07  -6.90  -4.58  -611.328224    2      1      
iter:  20  08:34:27  -7.10  -4.66  -611.328228    2      1      
iter:  21  08:36:47  -7.39  -4.86  -611.328212    1      1      
iter:  22  08:39:07  -7.60  -4.65  -611.328235    2      1      

Converged after 22 iterations.

Dipole moment: (-55.730012, -35.085682, -0.004291) |e|*Ang

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

Kinetic:       +583.218768
Potential:     -671.338242
External:        +0.000000
XC:            -549.561228
Entropy (-ST):   -1.678174
Local:          +27.191553
--------------------------
Free energy:   -612.167322
Extrapolated:  -611.328235

Fermi level: -5.16473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.20913    0.13538
  0   310     -5.20000    0.13050
  0   311     -5.19347    0.12697
  0   312     -5.16692    0.11233

  1   309     -5.37656    0.39674
  1   310     -5.33510    0.37601
  1   311     -5.27737    0.33564
  1   312     -5.25655    0.31763



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.08342
  1 Re   -0.00000    0.09910   -2.92545
  2 Re    0.00000   -0.02558    1.93446
  3 O     3.38440    0.00141   -0.48934
  4 O    -3.38440    0.00141   -0.48934
  5 O     0.00000   -0.12563    3.46529
  6 O    -0.00000    0.10380   -3.00853
  7 Re    0.00000   -0.04680   -0.25348
  8 Re   -0.00000    0.33775   -0.97740
  9 O     3.41686   -0.06459   -0.15609
 10 O    -3.41686   -0.06459   -0.15609
 11 O    -0.00000    0.20810    2.72591
 12 O     0.00000    0.00604    0.07183
 13 Re    0.00000   -0.04005   -0.14394
 14 Re    0.00000    0.00445    0.02310
 15 O    -0.00022   -0.00658   -0.00298
 16 O     0.00022   -0.00658   -0.00298
 17 O     0.00000   -0.54579   -0.14612
 18 O     0.00000    0.00369   -0.01389
 19 Re    0.00000   -0.00287   -0.02434
 20 Re   -0.00000    1.22307   -0.56939
 21 O     0.06086    0.12209    0.17691
 22 O    -0.06086    0.12209    0.17691
 23 O     0.00000   -0.01462    0.04774
 24 O    -0.00000    0.01067    0.10275
 25 Re    0.00000   -0.01221   -2.97995
 26 Re    0.00000   -0.00214    2.04175
 27 O     3.38947   -0.04331   -0.45091
 28 O    -3.38947   -0.04331   -0.45091
 29 O    -0.00000    0.05657    3.46217
 30 O     0.00000   -0.03123   -3.05227
 31 Re    0.00000   -0.04009   -0.21665
 32 Re    0.00000   -0.20610   -1.10689
 33 O     3.57652   -0.04305   -0.26161
 34 O    -3.57652   -0.04305   -0.26161
 35 O     0.00000   -0.04890    2.91453
 36 O     0.00000   -0.07198    0.08879
 37 Re    0.00000   -0.05644   -0.11880
 38 Re    0.00000   -0.00881    0.00668
 39 O    -0.00618   -0.01134   -0.00550
 40 O     0.00618   -0.01134   -0.00550
 41 O    -0.00000    0.13778    0.15517
 42 O    -0.00000    0.03074   -0.00010
 43 Re    0.00000   -0.06207   -0.07594
 44 Re   -0.00000    0.74072   -0.49720
 45 O     0.09418    0.27805   -0.10182
 46 O    -0.09418    0.27805   -0.10182
 47 O     0.00000   -0.03100    0.04756
 48 O     0.00000   -0.02594    0.11105
 49 Re    0.00000   -0.05032   -2.93374
 50 Re   -0.00000    0.02779    1.93218
 51 O     3.38391    0.04167   -0.45185
 52 O    -3.38391    0.04167   -0.45185
 53 O     0.00000   -0.00538    3.50662
 54 O     0.00000   -0.06857   -3.00025
 55 Re   -0.00000    0.06605   -0.15744
 56 Re    0.00000   -0.00602   -0.42184
 57 O     3.43890    0.08762   -0.14508
 58 O    -3.43890    0.08762   -0.14508
 59 O     0.00000   -0.11165    2.64694
 60 O     0.00000   -0.02069   -0.06121
 61 Re   -0.00000    0.04246    0.14621
 62 Re    0.00000   -0.00132   -0.00365
 63 O     0.00715   -0.00076   -0.01657
 64 O    -0.00715   -0.00076   -0.01657
 65 O    -0.00000    0.15329   -0.01666
 66 O     0.00000   -0.00599   -0.01712
 67 Re   -0.00000    0.02311    0.04132
 68 Re    0.00000   -0.02935    0.20680
 69 O     0.22766    0.22924   -0.33091
 70 O    -0.22766    0.22924   -0.33091
 71 O     0.00000   -0.05327   -0.03612
 72 N     0.00000   -2.15791    0.25281
 73 N     0.00000   -0.28351    0.97682
 74 O    -0.00000    0.23747    0.27020
 75 O     0.00000   -0.62533   -0.08319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.930059   24.515659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.930724   25.650256    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.965119   26.828775    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.547899   24.402110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:03:06  -3.34   +inf  -611.342373    3      1      
iter:   2  09:05:27  -3.90  -3.29  -611.448277    3      1      
iter:   3  09:07:48  -4.20  -2.51  -611.340802    2      1      
iter:   4  09:10:07  -4.64  -3.25  -611.339035    2      1      
iter:   5  09:12:27  -5.00  -3.54  -611.337543    3      1      
iter:   6  09:14:47  -4.97  -3.77  -611.336862    2      1      
iter:   7  09:17:07  -5.11  -3.95  -611.336716    2      1      
iter:   8  09:19:27  -5.31  -3.98  -611.336949    2      1      
iter:   9  09:21:47  -5.65  -3.80  -611.337611    2      1      
iter:  10  09:24:06  -5.59  -3.43  -611.336717    2      1      
iter:  11  09:26:26  -6.19  -4.02  -611.336630    2      1      
iter:  12  09:28:46  -6.60  -4.22  -611.336622    2      1      
iter:  13  09:31:05  -6.37  -4.42  -611.336575    2      1      
iter:  14  09:33:26  -6.27  -4.50  -611.336585    2      1      
iter:  15  09:35:46  -6.55  -4.64  -611.336557    2      1      
iter:  16  09:38:06  -7.09  -4.19  -611.336593    2      1      
iter:  17  09:40:27  -7.05  -4.59  -611.336613    2      1      
iter:  18  09:42:47  -7.33  -4.39  -611.336582    2      1      
iter:  19  09:45:05  -7.68  -5.02  -611.336576    2      1      

Converged after 19 iterations.

Dipole moment: (-55.729901, -35.091237, 0.006350) |e|*Ang

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

Kinetic:       +583.623223
Potential:     -671.665597
External:        +0.000000
XC:            -549.644793
Entropy (-ST):   -1.677934
Local:          +27.189559
--------------------------
Free energy:   -612.175543
Extrapolated:  -611.336576

Fermi level: -5.15467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.19905    0.13537
  0   310     -5.18980    0.13043
  0   311     -5.18337    0.12695
  0   312     -5.15682    0.11231

  1   309     -5.36651    0.39674
  1   310     -5.32510    0.37604
  1   311     -5.26743    0.33573
  1   312     -5.24651    0.31765



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.08274
  1 Re   -0.00000    0.09921   -2.92466
  2 Re    0.00000   -0.02556    1.93423
  3 O     3.38409    0.00141   -0.48921
  4 O    -3.38409    0.00141   -0.48921
  5 O     0.00000   -0.12549    3.46615
  6 O    -0.00000    0.10378   -3.00810
  7 Re    0.00000   -0.04671   -0.25354
  8 Re   -0.00000    0.33710   -0.97759
  9 O     3.41699   -0.06458   -0.15589
 10 O    -3.41699   -0.06458   -0.15589
 11 O    -0.00000    0.20822    2.72569
 12 O     0.00000    0.00630    0.07225
 13 Re    0.00000   -0.04233   -0.14188
 14 Re    0.00000    0.00425    0.02289
 15 O    -0.00042   -0.00652   -0.00279
 16 O     0.00042   -0.00652   -0.00279
 17 O     0.00000   -0.54646   -0.12898
 18 O     0.00000    0.00340   -0.01430
 19 Re    0.00000   -0.00273   -0.02673
 20 Re   -0.00000    1.23127   -0.55062
 21 O     0.06051    0.12284    0.17863
 22 O    -0.06051    0.12284    0.17863
 23 O     0.00000   -0.01523    0.05025
 24 O    -0.00000    0.01069    0.10222
 25 Re    0.00000   -0.01245   -2.97909
 26 Re    0.00000   -0.00217    2.04152
 27 O     3.38915   -0.04331   -0.45078
 28 O    -3.38915   -0.04331   -0.45078
 29 O    -0.00000    0.05664    3.46262
 30 O     0.00000   -0.03119   -3.05189
 31 Re    0.00000   -0.04011   -0.21657
 32 Re    0.00000   -0.20618   -1.10692
 33 O     3.57650   -0.04303   -0.26142
 34 O    -3.57650   -0.04303   -0.26142
 35 O     0.00000   -0.04891    2.91410
 36 O     0.00000   -0.07278    0.08945
 37 Re    0.00000   -0.05093   -0.12012
 38 Re    0.00000   -0.00892    0.00642
 39 O    -0.00639   -0.01141   -0.00539
 40 O     0.00639   -0.01141   -0.00539
 41 O    -0.00000    0.13668    0.15250
 42 O    -0.00000    0.03023    0.00078
 43 Re    0.00000   -0.06115   -0.07998
 44 Re   -0.00000    0.73046   -0.53046
 45 O     0.08536    0.27052   -0.09271
 46 O    -0.08536    0.27052   -0.09271
 47 O     0.00000   -0.03017    0.04864
 48 O     0.00000   -0.02596    0.11046
 49 Re    0.00000   -0.05016   -2.93291
 50 Re   -0.00000    0.02781    1.93200
 51 O     3.38359    0.04167   -0.45172
 52 O    -3.38359    0.04167   -0.45172
 53 O     0.00000   -0.00566    3.50738
 54 O     0.00000   -0.06861   -2.99988
 55 Re   -0.00000    0.06600   -0.15749
 56 Re    0.00000   -0.00545   -0.42197
 57 O     3.43882    0.08759   -0.14485
 58 O    -3.43882    0.08759   -0.14485
 59 O     0.00000   -0.11175    2.64658
 60 O     0.00000   -0.01984   -0.06066
 61 Re   -0.00000    0.04178    0.14417
 62 Re    0.00000   -0.00120   -0.00391
 63 O     0.00721   -0.00075   -0.01635
 64 O    -0.00721   -0.00075   -0.01635
 65 O    -0.00000    0.15102   -0.01868
 66 O     0.00000   -0.00628   -0.01704
 67 Re   -0.00000    0.02256    0.03824
 68 Re    0.00000   -0.02430    0.20569
 69 O     0.22363    0.22620   -0.32535
 70 O    -0.22363    0.22620   -0.32535
 71 O     0.00000   -0.05256   -0.03417
 72 N     0.00000   -2.16085   -0.00508
 73 N     0.00000   -0.24817    0.85831
 74 O    -0.00000    0.25911    0.49574
 75 O     0.00000   -0.59833   -0.06705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.926323   24.528686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.922804   25.661935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.938822   26.838115    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.536499   24.401893    ( 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  10:00:36  -2.48   +inf  -611.376202    3      1      
iter:   2  10:03:00  -3.14  -2.97  -611.838978    3      1      
iter:   3  10:05:24  -3.57  -2.18  -611.370910    3      1      
iter:   4  10:07:47  -3.98  -2.96  -611.362807    3      1      
iter:   5  10:10:11  -4.21  -3.46  -611.360205    3      1      
iter:   6  10:12:35  -4.29  -3.62  -611.358950    2      1      
iter:   7  10:14:59  -4.68  -3.83  -611.358886    2      1      
iter:   8  10:17:23  -4.85  -3.85  -611.359744    2      1      
iter:   9  10:19:47  -5.25  -3.53  -611.360260    2      1      
iter:  10  10:22:12  -5.23  -3.33  -611.359032    2      1      
iter:  11  10:24:36  -5.59  -3.75  -611.358791    2      1      
iter:  12  10:27:00  -5.97  -4.01  -611.358698    2      1      
iter:  13  10:29:22  -5.79  -4.17  -611.358693    2      1      
iter:  14  10:31:45  -5.91  -4.23  -611.358716    2      1      
iter:  15  10:34:09  -6.26  -4.42  -611.358647    2      1      
iter:  16  10:36:33  -6.49  -4.00  -611.358719    2      1      
iter:  17  10:38:56  -6.67  -4.29  -611.358761    2      1      
iter:  18  10:41:18  -6.72  -4.15  -611.358671    2      1      
iter:  19  10:43:40  -7.04  -4.65  -611.358667    2      1      
iter:  20  10:46:00  -7.12  -4.74  -611.358674    2      1      
iter:  21  10:48:20  -7.18  -4.90  -611.358637    2      1      
iter:  22  10:50:42  -7.27  -4.49  -611.358673    2      1      
iter:  23  10:53:03  -7.42  -4.79  -611.358697    2      1      

Converged after 23 iterations.

Dipole moment: (-55.729770, -35.098086, 0.021768) |e|*Ang

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

Kinetic:       +584.041868
Potential:     -672.021668
External:        +0.000000
XC:            -549.725780
Entropy (-ST):   -1.677088
Local:          +27.185427
--------------------------
Free energy:   -612.197241
Extrapolated:  -611.358697

Fermi level: -5.14069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.18483    0.13524
  0   310     -5.17614    0.13060
  0   311     -5.16912    0.12680
  0   312     -5.14335    0.11259

  1   309     -5.35201    0.39652
  1   310     -5.31077    0.37584
  1   311     -5.25409    0.33625
  1   312     -5.23270    0.31781



Forces in eV/Ang:
  0 O    -0.00000    0.00766    0.08322
  1 Re   -0.00000    0.09944   -2.92526
  2 Re    0.00000   -0.02549    1.93167
  3 O     3.38315    0.00140   -0.48975
  4 O    -3.38315    0.00140   -0.48975
  5 O     0.00000   -0.12514    3.46528
  6 O    -0.00000    0.10345   -3.01148
  7 Re    0.00000   -0.04652   -0.25522
  8 Re   -0.00000    0.33525   -0.97980
  9 O     3.41712   -0.06458   -0.15640
 10 O    -3.41712   -0.06458   -0.15640
 11 O    -0.00000    0.20849    2.72472
 12 O     0.00000    0.00659    0.07088
 13 Re    0.00000   -0.04719   -0.13879
 14 Re    0.00000    0.00335    0.02061
 15 O    -0.00077   -0.00631   -0.00330
 16 O     0.00077   -0.00631   -0.00330
 17 O     0.00000   -0.54782   -0.10055
 18 O     0.00000    0.00370   -0.01588
 19 Re    0.00000   -0.00207   -0.02913
 20 Re   -0.00000    1.24784   -0.50399
 21 O     0.06000    0.12302    0.17814
 22 O    -0.06000    0.12302    0.17814
 23 O     0.00000   -0.01633    0.05640
 24 O    -0.00000    0.01079    0.10306
 25 Re    0.00000   -0.01307   -2.97965
 26 Re    0.00000   -0.00222    2.03903
 27 O     3.38818   -0.04329   -0.45132
 28 O    -3.38818   -0.04329   -0.45132
 29 O    -0.00000    0.05679    3.46063
 30 O     0.00000   -0.03107   -3.05532
 31 Re    0.00000   -0.04016   -0.21795
 32 Re    0.00000   -0.20607   -1.10827
 33 O     3.57637   -0.04300   -0.26198
 34 O    -3.57637   -0.04300   -0.26198
 35 O     0.00000   -0.04892    2.91246
 36 O     0.00000   -0.07448    0.08882
 37 Re    0.00000   -0.03830   -0.12245
 38 Re    0.00000   -0.00898    0.00422
 39 O    -0.00650   -0.01155   -0.00579
 40 O     0.00650   -0.01155   -0.00579
 41 O    -0.00000    0.13465    0.14260
 42 O    -0.00000    0.02916    0.00249
 43 Re    0.00000   -0.05823   -0.08768
 44 Re   -0.00000    0.68176   -0.64550
 45 O     0.07288    0.25655   -0.07975
 46 O    -0.07288    0.25655   -0.07975
 47 O     0.00000   -0.02831    0.05133
 48 O     0.00000   -0.02604    0.11120
 49 Re    0.00000   -0.04968   -2.93341
 50 Re   -0.00000    0.02781    1.92952
 51 O     3.38264    0.04167   -0.45225
 52 O    -3.38264    0.04167   -0.45225
 53 O     0.00000   -0.00631    3.50635
 54 O     0.00000   -0.06857   -3.00334
 55 Re   -0.00000    0.06598   -0.15905
 56 Re    0.00000   -0.00423   -0.42348
 57 O     3.43856    0.08753   -0.14539
 58 O    -3.43856    0.08753   -0.14539
 59 O     0.00000   -0.11195    2.64508
 60 O     0.00000   -0.01830   -0.06068
 61 Re   -0.00000    0.04010    0.13801
 62 Re    0.00000   -0.00044   -0.00575
 63 O     0.00750   -0.00089   -0.01669
 64 O    -0.00750   -0.00089   -0.01669
 65 O    -0.00000    0.14442   -0.02267
 66 O     0.00000   -0.00803   -0.01750
 67 Re   -0.00000    0.02115    0.03033
 68 Re    0.00000   -0.00681    0.20226
 69 O     0.21590    0.21825   -0.31496
 70 O    -0.21590    0.21825   -0.31496
 71 O     0.00000   -0.05059   -0.02809
 72 N     0.00000   -2.12824   -0.22275
 73 N     0.00000   -0.32298    0.71091
 74 O    -0.00000    0.30304    0.74380
 75 O     0.00000   -0.47438    0.01047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    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    1.922706   24.541457    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.910611   25.675377    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.917602   26.850794    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.529001   24.401946    ( 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  11:16:14  -2.51   +inf  -611.656246    3      1      
iter:   2  11:18:35  -2.14  -2.30  -623.702295    3      1      
iter:   3  11:20:55  -2.54  -1.53  -611.444073    3      1      
iter:   4  11:23:14  -3.16  -2.63  -611.395826    3      1      
iter:   5  11:25:34  -3.62  -3.07  -611.388137    3      1      
iter:   6  11:27:56  -3.84  -3.40  -611.385278    2      1      
iter:   7  11:30:16  -4.19  -3.58  -611.384799    2      1      
