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

User:   hao@node059.cluster
Date:   Mon Jan 17 09:30:57 2022
Arch:   x86_64
Pid:    24623
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: 149.89 MiB
  Calculator: 1094.60 MiB
    Density: 85.74 MiB
      Arrays: 16.57 MiB
      Localized functions: 62.86 MiB
      Mixer: 6.31 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 10.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 4.50 MiB
    Wavefunctions: 993.52 MiB
      Arrays psit_nG: 477.11 MiB
      Eigensolver: 505.24 MiB
      Projections: 1.60 MiB
      Projectors: 9.57 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.772063   24.560399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.945853   24.915154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.757212   26.077804    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.507983   25.507296    ( 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  09:34:29  +0.88   +inf  -673.740359    3      1      
iter:   2  09:37:05  -0.04  -0.98  -653.971162    37     1      
iter:   3  09:39:33  +0.18  -1.04  -855.525384    4      1      
iter:   4  09:42:15  -0.08  -0.92  -628.362296    35     1      
iter:   5  09:44:56  -0.30  -1.20  -624.076464    36     1      
iter:   6  09:47:37  -0.65  -1.30  -616.139241    36     1      
iter:   7  09:50:11  -1.36  -1.33  -609.719747    36     1      
iter:   8  09:52:35  -1.56  -1.42  -609.023743    2      1      
iter:   9  09:54:57  -1.62  -1.46  -610.578622    32     1      
iter:  10  09:57:19  -1.39  -1.47  -609.196375    3      1      
iter:  11  09:59:50  -1.51  -1.63  -613.168615    3      1      
iter:  12  10:02:32  -1.84  -1.57  -609.247266    3      1      
iter:  13  10:05:13  -1.97  -1.78  -609.513788    3      1      
iter:  14  10:07:53  -1.87  -1.87  -609.820653    4      1      
iter:  15  10:10:30  -2.02  -1.98  -609.705430    3      1      
iter:  16  10:13:06  -2.21  -2.08  -609.537242    3      1      
iter:  17  10:15:47  -2.31  -2.18  -610.226408    3      1      
iter:  18  10:18:27  -2.32  -2.00  -609.407977    3      1      
iter:  19  10:21:04  -2.44  -2.44  -609.522825    3      1      
iter:  20  10:23:34  -2.66  -2.32  -609.420525    2      1      
iter:  21  10:26:01  -2.97  -2.51  -609.436455    3      1      
iter:  22  10:28:41  -3.12  -2.48  -609.409296    2      1      
iter:  23  10:31:21  -2.98  -2.58  -609.553215    3      1      
iter:  24  10:34:00  -3.26  -2.37  -609.369302    3      1      
iter:  25  10:36:31  -3.59  -2.92  -609.362866    2      1      
iter:  26  10:38:58  -3.69  -3.14  -609.366327    2      1      
iter:  27  10:41:19  -3.98  -3.14  -609.362574    2      1      
iter:  28  10:43:41  -4.07  -3.22  -609.363727    2      1      
iter:  29  10:46:15  -4.05  -3.27  -609.365903    2      1      
iter:  30  10:48:55  -4.22  -3.20  -609.364250    2      1      
iter:  31  10:51:35  -4.28  -3.13  -609.362202    2      1      
iter:  32  10:54:16  -4.39  -3.51  -609.362103    2      1      
iter:  33  10:56:58  -4.47  -3.60  -609.361119    2      1      
iter:  34  10:59:33  -4.73  -3.53  -609.361827    2      1      
iter:  35  11:02:01  -4.86  -3.70  -609.361664    2      1      
iter:  36  11:04:33  -4.88  -3.85  -609.361507    2      1      
iter:  37  11:07:13  -5.11  -3.76  -609.361934    2      1      
iter:  38  11:09:53  -5.30  -3.87  -609.361685    2      1      
iter:  39  11:12:33  -5.40  -4.11  -609.361477    2      1      
iter:  40  11:15:10  -5.54  -4.01  -609.361829    2      1      
iter:  41  11:17:45  -5.62  -4.08  -609.361593    2      1      
iter:  42  11:20:15  -5.60  -4.14  -609.361542    2      1      
iter:  43  11:22:42  -5.68  -4.29  -609.361639    2      1      
iter:  44  11:25:23  -5.86  -4.42  -609.361562    2      1      
iter:  45  11:28:04  -6.02  -4.59  -609.361603    2      1      
iter:  46  11:30:45  -6.04  -4.66  -609.361866    2      1      
iter:  47  11:33:26  -6.23  -4.26  -609.361585    2      1      
iter:  48  11:36:08  -6.39  -4.62  -609.361646    2      1      
iter:  49  11:38:48  -6.60  -5.09  -609.361647    2      1      
iter:  50  11:41:21  -6.69  -5.10  -609.361653    2      1      
iter:  51  11:43:54  -6.82  -5.15  -609.361660    2      1      
iter:  52  11:46:36  -6.99  -5.24  -609.361664    2      1      
iter:  53  11:49:15  -7.19  -5.30  -609.361626    2      1      
iter:  54  11:51:53  -7.33  -4.94  -609.361663    2      1      
iter:  55  11:54:30  -7.52  -5.56  -609.361664    2      1      

Converged after 55 iterations.

Dipole moment: (-55.739062, -34.826175, -0.482543) |e|*Ang

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

Kinetic:       +575.522376
Potential:     -665.038221
External:        +0.000000
XC:            -546.105319
Entropy (-ST):   -1.749749
Local:          +27.134375
--------------------------
Free energy:   -610.236538
Extrapolated:  -609.361664

Fermi level: -5.61481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65794    0.13471
  0   310     -5.63972    0.12488
  0   311     -5.63817    0.12403
  0   312     -5.60519    0.10577

  1   309     -5.79499    0.38150
  1   310     -5.76824    0.36562
  1   311     -5.75875    0.35927
  1   312     -5.70780    0.31869



Forces in eV/Ang:
  0 O     0.00000   -0.00821    0.08665
  1 Re   -0.00000    0.14210   -2.95601
  2 Re    0.00000   -0.02397    1.95873
  3 O     3.38260    0.00147   -0.49283
  4 O    -3.38260    0.00147   -0.49283
  5 O     0.00000   -0.14216    3.49291
  6 O    -0.00000    0.10555   -3.01994
  7 Re    0.00000   -0.04733   -0.25308
  8 Re   -0.00000    0.30112   -0.94835
  9 O     3.43466   -0.05806   -0.16482
 10 O    -3.43466   -0.05806   -0.16482
 11 O    -0.00000    0.20280    2.72477
 12 O     0.00000   -0.01020   -0.02563
 13 Re    0.00000   -0.12732   -0.07238
 14 Re    0.00000   -0.02989   -0.01086
 15 O    -0.00613    0.00946    0.00446
 16 O     0.00613    0.00946    0.00446
 17 O     0.00000   -0.36025    0.20646
 18 O     0.00000   -0.01326    0.04684
 19 Re    0.00000   -0.07043    0.12967
 20 Re   -0.00000    1.20067    0.83820
 21 O     0.16937    0.15166    0.07370
 22 O    -0.16937    0.15166    0.07370
 23 O     0.00000   -0.07515   -0.08658
 24 O    -0.00000    0.02053    0.11000
 25 Re   -0.00000    0.01314   -2.99486
 26 Re    0.00000   -0.00424    2.05774
 27 O     3.38663   -0.04303   -0.45374
 28 O    -3.38663   -0.04303   -0.45374
 29 O    -0.00000    0.07777    3.51059
 30 O     0.00000   -0.02936   -3.06905
 31 Re    0.00000   -0.04523   -0.22566
 32 Re    0.00000   -0.22812   -1.11851
 33 O     3.56829   -0.04344   -0.26062
 34 O    -3.56829   -0.04344   -0.26062
 35 O     0.00000   -0.05128    2.94005
 36 O     0.00000   -0.03702    0.03724
 37 Re   -0.00000    0.44198    0.26475
 38 Re    0.00000   -0.02792    0.02561
 39 O    -0.00269   -0.02307   -0.02031
 40 O     0.00269   -0.02307   -0.02031
 41 O    -0.00000    0.15786   -1.07180
 42 O    -0.00000    0.03864   -0.09328
 43 Re    0.00000   -0.12239    0.00351
 44 Re    0.00000   -0.80534   -2.42160
 45 O     0.47191   -0.27571   -0.07922
 46 O    -0.47191   -0.27571   -0.07922
 47 O     0.00000   -0.00838   -0.00044
 48 O     0.00000   -0.01601    0.13989
 49 Re    0.00000   -0.12381   -2.95202
 50 Re   -0.00000    0.02559    1.95220
 51 O     3.38297    0.04272   -0.45363
 52 O    -3.38297    0.04272   -0.45363
 53 O     0.00000    0.00371    3.47709
 54 O     0.00000   -0.07080   -3.01400
 55 Re   -0.00000    0.07620   -0.17430
 56 Re   -0.00000    0.00909   -0.33897
 57 O     3.42385    0.08787   -0.14545
 58 O    -3.42385    0.08787   -0.14545
 59 O     0.00000   -0.10793    2.65561
 60 O    -0.00000    0.05854   -0.17216
 61 Re    0.00000   -0.23825    0.13225
 62 Re    0.00000    0.01221    0.02451
 63 O    -0.00507    0.00299   -0.03887
 64 O     0.00507    0.00299   -0.03887
 65 O    -0.00000    0.18468    0.18307
 66 O     0.00000    0.00691   -0.02650
 67 Re   -0.00000    0.17302    0.01261
 68 Re    0.00000   -0.56809    0.47631
 69 O     0.41900   -0.06265    0.37123
 70 O    -0.41900   -0.06265    0.37123
 71 O    -0.00000    0.04333   -0.11378
 72 N    -0.00000    1.27781    0.07018
 73 N     0.00000   -0.27600   -0.37786
 74 O     0.00000   -0.31468   -0.62123
 75 O     0.00000   -0.19827    1.78271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.771737   24.559713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.945551   24.915869    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.757605   26.077174    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.507800   25.506592    ( 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  12:00:36  -4.82   +inf  -609.365263    2      1      
iter:   2  12:03:09  -3.77  -3.10  -609.761457    3      1      
iter:   3  12:05:50  -3.93  -2.22  -609.370476    3      1      
iter:   4  12:08:30  -4.50  -2.96  -609.361709    2      1      
iter:   5  12:11:11  -5.40  -3.33  -609.360441    2      1      
iter:   6  12:13:51  -5.91  -4.28  -609.360143    2      1      
iter:   7  12:16:32  -6.25  -4.43  -609.360107    2      1      
iter:   8  12:19:13  -6.50  -4.56  -609.360087    1      1      
iter:   9  12:21:45  -6.63  -4.66  -609.359952    2      1      
iter:  10  12:24:16  -6.81  -4.53  -609.360054    2      1      
iter:  11  12:26:57  -7.02  -4.58  -609.360103    2      1      
iter:  12  12:29:38  -7.12  -4.53  -609.359934    2      1      
iter:  13  12:32:18  -7.31  -4.65  -609.360013    2      1      
iter:  14  12:34:57  -7.57  -4.86  -609.359992    2      1      

Converged after 14 iterations.

Dipole moment: (-55.739049, -34.828892, -0.479377) |e|*Ang

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

Kinetic:       +575.697455
Potential:     -665.169111
External:        +0.000000
XC:            -546.147854
Entropy (-ST):   -1.749730
Local:          +27.134383
--------------------------
Free energy:   -610.234857
Extrapolated:  -609.359992

Fermi level: -5.61180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65496    0.13473
  0   310     -5.63673    0.12489
  0   311     -5.63513    0.12402
  0   312     -5.60215    0.10576

  1   309     -5.79200    0.38151
  1   310     -5.76520    0.36560
  1   311     -5.75577    0.35929
  1   312     -5.70479    0.31869



Forces in eV/Ang:
  0 O     0.00000   -0.00819    0.08632
  1 Re   -0.00000    0.14209   -2.95553
  2 Re    0.00000   -0.02398    1.95997
  3 O     3.38264    0.00147   -0.49259
  4 O    -3.38264    0.00147   -0.49259
  5 O     0.00000   -0.14214    3.49289
  6 O    -0.00000    0.10553   -3.01957
  7 Re    0.00000   -0.04733   -0.25332
  8 Re   -0.00000    0.30100   -0.94859
  9 O     3.43455   -0.05810   -0.16514
 10 O    -3.43455   -0.05810   -0.16514
 11 O    -0.00000    0.20283    2.72509
 12 O     0.00000   -0.01025   -0.02507
 13 Re    0.00000   -0.12734   -0.07241
 14 Re    0.00000   -0.03006   -0.01111
 15 O    -0.00621    0.00935    0.00436
 16 O     0.00621    0.00935    0.00436
 17 O     0.00000   -0.36012    0.20614
 18 O     0.00000   -0.01323    0.04638
 19 Re    0.00000   -0.07045    0.12983
 20 Re   -0.00000    1.19904    0.83528
 21 O     0.16929    0.15168    0.07480
 22 O    -0.16929    0.15168    0.07480
 23 O     0.00000   -0.07528   -0.08516
 24 O    -0.00000    0.02054    0.10968
 25 Re   -0.00000    0.01308   -2.99441
 26 Re    0.00000   -0.00425    2.05897
 27 O     3.38665   -0.04304   -0.45351
 28 O    -3.38665   -0.04304   -0.45351
 29 O    -0.00000    0.07780    3.51052
 30 O     0.00000   -0.02936   -3.06874
 31 Re    0.00000   -0.04524   -0.22585
 32 Re    0.00000   -0.22820   -1.11877
 33 O     3.56813   -0.04343   -0.26093
 34 O    -3.56813   -0.04343   -0.26093
 35 O     0.00000   -0.05125    2.94043
 36 O     0.00000   -0.03709    0.03758
 37 Re   -0.00000    0.44265    0.26473
 38 Re    0.00000   -0.02776    0.02548
 39 O    -0.00270   -0.02302   -0.02053
 40 O     0.00270   -0.02302   -0.02053
 41 O    -0.00000    0.15789   -1.07420
 42 O    -0.00000    0.03873   -0.09301
 43 Re    0.00000   -0.12195    0.00271
 44 Re    0.00000   -0.80612   -2.43574
 45 O     0.47208   -0.27729   -0.07815
 46 O    -0.47208   -0.27729   -0.07815
 47 O     0.00000   -0.00848   -0.00015
 48 O     0.00000   -0.01602    0.13957
 49 Re    0.00000   -0.12376   -2.95154
 50 Re   -0.00000    0.02561    1.95345
 51 O     3.38299    0.04273   -0.45340
 52 O    -3.38299    0.04273   -0.45340
 53 O     0.00000    0.00369    3.47715
 54 O     0.00000   -0.07077   -3.01362
 55 Re   -0.00000    0.07622   -0.17450
 56 Re   -0.00000    0.00922   -0.33939
 57 O     3.42373    0.08790   -0.14575
 58 O    -3.42373    0.08790   -0.14575
 59 O     0.00000   -0.10801    2.65588
 60 O    -0.00000    0.05876   -0.17167
 61 Re    0.00000   -0.23838    0.13199
 62 Re    0.00000    0.01227    0.02440
 63 O    -0.00510    0.00302   -0.03897
 64 O     0.00510    0.00302   -0.03897
 65 O    -0.00000    0.18386    0.18234
 66 O     0.00000    0.00675   -0.02688
 67 Re   -0.00000    0.17286    0.01222
 68 Re    0.00000   -0.56821    0.47690
 69 O     0.41862   -0.06263    0.37112
 70 O    -0.41862   -0.06263    0.37112
 71 O    -0.00000    0.04362   -0.11287
 72 N    -0.00000    1.27691    0.08018
 73 N     0.00000   -0.26250   -0.47556
 74 O     0.00000   -0.33180   -0.51698
 75 O     0.00000   -0.19371    1.78656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.770841   24.557951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.944963   24.916173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.758401   26.077234    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.507397   25.504697    ( 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  12:44:50  -4.60   +inf  -609.356482    2      1      
iter:   2  12:47:24  -4.08  -3.26  -609.549238    3      1      
iter:   3  12:50:05  -4.25  -2.38  -609.357949    3      1      
iter:   4  12:52:45  -4.79  -3.22  -609.355149    2      1      
iter:   5  12:55:24  -5.73  -3.65  -609.355211    2      1      
iter:   6  12:58:05  -6.14  -4.47  -609.355167    2      1      
iter:   7  13:00:46  -6.38  -4.65  -609.355145    2      1      
iter:   8  13:03:28  -6.56  -4.67  -609.355151    1      1      
iter:   9  13:06:00  -6.75  -4.73  -609.354989    2      1      
iter:  10  13:08:23  -7.09  -4.34  -609.355104    2      1      
iter:  11  13:10:45  -7.52  -4.97  -609.355134    2      1      

Converged after 11 iterations.

Dipole moment: (-55.739005, -34.829957, -0.478578) |e|*Ang

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

Kinetic:       +575.894222
Potential:     -665.327598
External:        +0.000000
XC:            -546.178797
Entropy (-ST):   -1.749555
Local:          +27.131816
--------------------------
Free energy:   -610.229911
Extrapolated:  -609.355134

Fermi level: -5.61110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65419    0.13469
  0   310     -5.63591    0.12483
  0   311     -5.63451    0.12406
  0   312     -5.60157    0.10582

  1   309     -5.79141    0.38157
  1   310     -5.76449    0.36559
  1   311     -5.75510    0.35932
  1   312     -5.70407    0.31867



Forces in eV/Ang:
  0 O     0.00000   -0.00816    0.08632
  1 Re   -0.00000    0.14199   -2.95526
  2 Re    0.00000   -0.02398    1.95935
  3 O     3.38262    0.00147   -0.49248
  4 O    -3.38262    0.00147   -0.49248
  5 O     0.00000   -0.14204    3.49294
  6 O    -0.00000    0.10547   -3.02006
  7 Re    0.00000   -0.04728   -0.25359
  8 Re   -0.00000    0.30083   -0.94856
  9 O     3.43450   -0.05812   -0.16530
 10 O    -3.43450   -0.05812   -0.16530
 11 O    -0.00000    0.20293    2.72472
 12 O     0.00000   -0.01038   -0.02582
 13 Re    0.00000   -0.12752   -0.07238
 14 Re    0.00000   -0.03006   -0.01176
 15 O    -0.00628    0.00940    0.00417
 16 O     0.00628    0.00940    0.00417
 17 O     0.00000   -0.36033    0.20807
 18 O     0.00000   -0.01303    0.04620
 19 Re    0.00000   -0.07039    0.12964
 20 Re   -0.00000    1.19658    0.83068
 21 O     0.16952    0.15134    0.07400
 22 O    -0.16952    0.15134    0.07400
 23 O     0.00000   -0.07537   -0.08453
 24 O    -0.00000    0.02054    0.10970
 25 Re   -0.00000    0.01303   -2.99417
 26 Re    0.00000   -0.00425    2.05836
 27 O     3.38664   -0.04304   -0.45343
 28 O    -3.38664   -0.04304   -0.45343
 29 O    -0.00000    0.07779    3.51046
 30 O     0.00000   -0.02933   -3.06923
 31 Re    0.00000   -0.04524   -0.22604
 32 Re    0.00000   -0.22821   -1.11868
 33 O     3.56807   -0.04343   -0.26106
 34 O    -3.56807   -0.04343   -0.26106
 35 O     0.00000   -0.05126    2.93995
 36 O     0.00000   -0.03717    0.03696
 37 Re   -0.00000    0.44375    0.26486
 38 Re    0.00000   -0.02785    0.02482
 39 O    -0.00269   -0.02310   -0.02068
 40 O     0.00269   -0.02310   -0.02068
 41 O    -0.00000    0.15701   -1.08111
 42 O    -0.00000    0.03884   -0.09251
 43 Re    0.00000   -0.12132    0.00088
 44 Re    0.00000   -0.80279   -2.47538
 45 O     0.47351   -0.27819   -0.08215
 46 O    -0.47351   -0.27819   -0.08215
 47 O     0.00000   -0.00808   -0.00036
 48 O     0.00000   -0.01605    0.13954
 49 Re    0.00000   -0.12363   -2.95128
 50 Re   -0.00000    0.02559    1.95284
 51 O     3.38297    0.04273   -0.45330
 52 O    -3.38297    0.04273   -0.45330
 53 O     0.00000    0.00367    3.47724
 54 O     0.00000   -0.07076   -3.01409
 55 Re   -0.00000    0.07618   -0.17473
 56 Re   -0.00000    0.00928   -0.33928
 57 O     3.42359    0.08794   -0.14590
 58 O    -3.42359    0.08794   -0.14590
 59 O     0.00000   -0.10812    2.65545
 60 O    -0.00000    0.05897   -0.17233
 61 Re    0.00000   -0.23816    0.13075
 62 Re    0.00000    0.01237    0.02383
 63 O    -0.00506    0.00302   -0.03902
 64 O     0.00506    0.00302   -0.03902
 65 O    -0.00000    0.18312    0.18170
 66 O     0.00000    0.00626   -0.02700
 67 Re   -0.00000    0.17232    0.01154
 68 Re    0.00000   -0.56594    0.47568
 69 O     0.41883   -0.06267    0.37098
 70 O    -0.41883   -0.06267    0.37098
 71 O    -0.00000    0.04362   -0.11294
 72 N    -0.00000    1.29950    0.12459
 73 N     0.00000   -0.26263   -0.49544
 74 O     0.00000   -0.33790   -0.49739
 75 O     0.00000   -0.18676    1.78909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.769563   24.555708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.944161   24.915805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.759561   26.078447    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.506981   25.501307    ( 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  13:24:49  -4.08   +inf  -609.376794    3      1      
iter:   2  13:27:12  -3.03  -2.73  -611.432167    3      1      
iter:   3  13:29:34  -3.38  -1.87  -609.366885    3      1      
iter:   4  13:31:56  -3.90  -2.97  -609.353313    3      1      
iter:   5  13:34:18  -4.41  -3.19  -609.347409    2      1      
iter:   6  13:36:57  -4.61  -3.65  -609.345959    2      1      
iter:   7  13:39:38  -5.22  -3.98  -609.346620    2      1      
iter:   8  13:42:18  -5.44  -4.17  -609.346439    1      1      
iter:   9  13:44:51  -5.69  -4.65  -609.346312    2      1      
iter:  10  13:47:18  -6.07  -4.40  -609.346533    2      1      
iter:  11  13:49:57  -6.19  -4.50  -609.346404    2      1      
iter:  12  13:52:37  -6.50  -4.62  -609.346400    2      1      
iter:  13  13:55:16  -6.73  -4.85  -609.346375    2      1      
iter:  14  13:57:43  -7.04  -4.85  -609.346437    2      1      
iter:  15  14:00:11  -7.17  -4.80  -609.346386    2      1      
iter:  16  14:02:50  -7.35  -5.08  -609.346421    2      1      
iter:  17  14:05:29  -7.61  -5.20  -609.346416    1      1      

Converged after 17 iterations.

Dipole moment: (-55.739013, -34.827549, -0.481307) |e|*Ang

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

Kinetic:       +576.048969
Potential:     -665.461538
External:        +0.000000
XC:            -546.187871
Entropy (-ST):   -1.749563
Local:          +27.128805
--------------------------
Free energy:   -610.221198
Extrapolated:  -609.346416

Fermi level: -5.61370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65683    0.13471
  0   310     -5.63860    0.12487
  0   311     -5.63710    0.12405
  0   312     -5.60414    0.10580

  1   309     -5.79392    0.38152
  1   310     -5.76683    0.36542
  1   311     -5.75773    0.35934
  1   312     -5.70672    0.31872



Forces in eV/Ang:
  0 O     0.00000   -0.00817    0.08634
  1 Re   -0.00000    0.14210   -2.95559
  2 Re    0.00000   -0.02398    1.95919
  3 O     3.38237    0.00148   -0.49274
  4 O    -3.38237    0.00148   -0.49274
  5 O     0.00000   -0.14200    3.49320
  6 O    -0.00000    0.10545   -3.01986
  7 Re    0.00000   -0.04725   -0.25340
  8 Re   -0.00000    0.30096   -0.94859
  9 O     3.43458   -0.05803   -0.16531
 10 O    -3.43458   -0.05803   -0.16531
 11 O    -0.00000    0.20283    2.72490
 12 O     0.00000   -0.01059   -0.02565
 13 Re    0.00000   -0.12751   -0.07172
 14 Re    0.00000   -0.03006   -0.01107
 15 O    -0.00628    0.00944    0.00405
 16 O     0.00628    0.00944    0.00405
 17 O     0.00000   -0.36066    0.20906
 18 O     0.00000   -0.01332    0.04703
 19 Re    0.00000   -0.07067    0.12996
 20 Re   -0.00000    1.19439    0.83360
 21 O     0.16907    0.15075    0.07316
 22 O    -0.16907    0.15075    0.07316
 23 O     0.00000   -0.07508   -0.08628
 24 O    -0.00000    0.02057    0.10976
 25 Re   -0.00000    0.01298   -2.99448
 26 Re    0.00000   -0.00426    2.05824
 27 O     3.38638   -0.04304   -0.45368
 28 O    -3.38638   -0.04304   -0.45368
 29 O    -0.00000    0.07785    3.51065
 30 O     0.00000   -0.02936   -3.06902
 31 Re    0.00000   -0.04518   -0.22583
 32 Re    0.00000   -0.22856   -1.11849
 33 O     3.56811   -0.04343   -0.26108
 34 O    -3.56811   -0.04343   -0.26108
 35 O     0.00000   -0.05125    2.94043
 36 O     0.00000   -0.03680    0.03704
 37 Re   -0.00000    0.44507    0.26671
 38 Re    0.00000   -0.02780    0.02529
 39 O    -0.00253   -0.02315   -0.02105
 40 O     0.00253   -0.02315   -0.02105
 41 O    -0.00000    0.15583   -1.08690
 42 O    -0.00000    0.03905   -0.09236
 43 Re    0.00000   -0.12206    0.00251
 44 Re    0.00000   -0.79928   -2.53866
 45 O     0.47531   -0.27970   -0.08446
 46 O    -0.47531   -0.27970   -0.08446
 47 O     0.00000   -0.00782   -0.00116
 48 O     0.00000   -0.01604    0.13964
 49 Re    0.00000   -0.12376   -2.95163
 50 Re   -0.00000    0.02559    1.95270
 51 O     3.38274    0.04272   -0.45355
 52 O    -3.38274    0.04272   -0.45355
 53 O     0.00000    0.00370    3.47728
 54 O     0.00000   -0.07071   -3.01388
 55 Re   -0.00000    0.07611   -0.17452
 56 Re   -0.00000    0.00931   -0.33876
 57 O     3.42352    0.08792   -0.14591
 58 O    -3.42352    0.08792   -0.14591
 59 O     0.00000   -0.10802    2.65577
 60 O    -0.00000    0.05895   -0.17214
 61 Re    0.00000   -0.23795    0.13031
 62 Re    0.00000    0.01224    0.02446
 63 O    -0.00498    0.00304   -0.03927
 64 O     0.00498    0.00304   -0.03927
 65 O    -0.00000    0.18286    0.18327
 66 O     0.00000    0.00663   -0.02637
 67 Re   -0.00000    0.17257    0.01193
 68 Re    0.00000   -0.56499    0.47473
 69 O     0.41751   -0.06263    0.37258
 70 O    -0.41751   -0.06263    0.37258
 71 O    -0.00000    0.04346   -0.11410
 72 N    -0.00000    1.27238    0.17715
 73 N     0.00000   -0.29352   -0.41278
 74 O     0.00000   -0.33662   -0.58584
 75 O     0.00000   -0.16629    1.83917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.768079   24.555013    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.943304   24.916216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.760569   26.079197    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.507250   25.498298    ( 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  14:11:16  -4.31   +inf  -609.341394    2      1      
iter:   2  14:13:56  -3.77  -3.11  -609.722637    3      1      
iter:   3  14:16:36  -4.04  -2.23  -609.340202    3      1      
iter:   4  14:19:16  -4.63  -3.35  -609.338291    2      1      
iter:   5  14:21:44  -5.26  -4.01  -609.338227    2      1      
iter:   6  14:24:08  -5.43  -4.11  -609.337939    2      1      
iter:   7  14:26:39  -5.91  -4.50  -609.338098    2      1      
iter:   8  14:28:53  -6.16  -4.64  -609.338060    2      1      
iter:   9  14:31:06  -6.53  -4.81  -609.338178    2      1      
iter:  10  14:33:19  -6.58  -4.52  -609.338009    2      1      
iter:  11  14:35:33  -6.84  -4.73  -609.338057    2      1      
iter:  12  14:37:46  -7.13  -4.81  -609.338038    2      1      
iter:  13  14:40:00  -7.43  -5.05  -609.338092    2      1      

Converged after 13 iterations.

Dipole moment: (-55.739003, -34.827058, -0.480104) |e|*Ang

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

Kinetic:       +576.201773
Potential:     -665.578194
External:        +0.000000
XC:            -546.218177
Entropy (-ST):   -1.749463
Local:          +27.131238
--------------------------
Free energy:   -610.212823
Extrapolated:  -609.338092

Fermi level: -5.61276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65588    0.13470
  0   310     -5.63761    0.12485
  0   311     -5.63630    0.12413
  0   312     -5.60340    0.10591

  1   309     -5.79313    0.38160
  1   310     -5.76592    0.36544
  1   311     -5.75672    0.35928
  1   312     -5.70584    0.31877



Forces in eV/Ang:
  0 O     0.00000   -0.00817    0.08649
  1 Re   -0.00000    0.14204   -2.95604
  2 Re    0.00000   -0.02398    1.95834
  3 O     3.38207    0.00149   -0.49302
  4 O    -3.38207    0.00149   -0.49302
  5 O     0.00000   -0.14183    3.49241
  6 O    -0.00000    0.10540   -3.02173
  7 Re    0.00000   -0.04722   -0.25425
  8 Re   -0.00000    0.30073   -0.94928
  9 O     3.43482   -0.05798   -0.16545
 10 O    -3.43482   -0.05798   -0.16545
 11 O    -0.00000    0.20288    2.72490
 12 O     0.00000   -0.01084   -0.02577
 13 Re    0.00000   -0.12773   -0.07177
 14 Re    0.00000   -0.03032   -0.01135
 15 O    -0.00627    0.00951    0.00426
 16 O     0.00627    0.00951    0.00426
 17 O     0.00000   -0.36132    0.21064
 18 O     0.00000   -0.01324    0.04655
 19 Re    0.00000   -0.07038    0.13095
 20 Re   -0.00000    1.19557    0.83611
 21 O     0.16920    0.15045    0.07367
 22 O    -0.16920    0.15045    0.07367
 23 O     0.00000   -0.07515   -0.08550
 24 O    -0.00000    0.02058    0.10995
 25 Re   -0.00000    0.01291   -2.99493
 26 Re    0.00000   -0.00427    2.05743
 27 O     3.38608   -0.04303   -0.45396
 28 O    -3.38608   -0.04303   -0.45396
 29 O    -0.00000    0.07779    3.50980
 30 O     0.00000   -0.02933   -3.07090
 31 Re    0.00000   -0.04524   -0.22673
 32 Re    0.00000   -0.22862   -1.11912
 33 O     3.56830   -0.04343   -0.26119
 34 O    -3.56830   -0.04343   -0.26119
 35 O     0.00000   -0.05127    2.94021
 36 O     0.00000   -0.03687    0.03710
 37 Re   -0.00000    0.44604    0.26644
 38 Re    0.00000   -0.02782    0.02496
 39 O    -0.00247   -0.02314   -0.02070
 40 O     0.00247   -0.02314   -0.02070
 41 O    -0.00000    0.15466   -1.08989
 42 O    -0.00000    0.03918   -0.09230
 43 Re    0.00000   -0.12270    0.00284
 44 Re    0.00000   -0.80105   -2.56356
 45 O     0.47664   -0.27997   -0.08467
 46 O    -0.47664   -0.27997   -0.08467
 47 O     0.00000   -0.00765   -0.00012
 48 O     0.00000   -0.01604    0.13977
 49 Re    0.00000   -0.12369   -2.95210
 50 Re   -0.00000    0.02559    1.95185
 51 O     3.38245    0.04271   -0.45383
 52 O    -3.38245    0.04271   -0.45383
 53 O     0.00000    0.00373    3.47655
 54 O     0.00000   -0.07072   -3.01576
 55 Re   -0.00000    0.07619   -0.17536
 56 Re   -0.00000    0.00940   -0.33910
 57 O     3.42359    0.08791   -0.14601
 58 O    -3.42359    0.08791   -0.14601
 59 O     0.00000   -0.10812    2.65565
 60 O    -0.00000    0.05908   -0.17246
 61 Re    0.00000   -0.23719    0.12895
 62 Re    0.00000    0.01248    0.02427
 63 O    -0.00501    0.00295   -0.03893
 64 O     0.00501    0.00295   -0.03893
 65 O    -0.00000    0.18181    0.18270
 66 O     0.00000    0.00643   -0.02667
 67 Re   -0.00000    0.17251    0.01145
 68 Re    0.00000   -0.56306    0.47451
 69 O     0.41741   -0.06317    0.37367
 70 O    -0.41741   -0.06317    0.37367
 71 O    -0.00000    0.04373   -0.11345
 72 N    -0.00000    1.25329    0.14804
 73 N     0.00000   -0.28151   -0.42095
 74 O     0.00000   -0.35109   -0.57074
 75 O     0.00000   -0.12832    1.90881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.766307   24.555342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.942874   24.917058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.761069   26.079840    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.508581   25.496807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:47  -4.28   +inf  -609.370669    2      1      
iter:   2  14:58:01  -2.92  -2.68  -612.077003    3      1      
iter:   3  15:00:15  -3.22  -1.82  -609.335832    3      1      
iter:   4  15:02:28  -3.98  -3.38  -609.334080    2      1      
iter:   5  15:04:42  -4.40  -3.70  -609.332806    2      1      
iter:   6  15:06:55  -4.75  -3.94  -609.332451    2      1      
iter:   7  15:09:08  -5.09  -4.26  -609.332176    2      1      
iter:   8  15:11:22  -5.38  -4.38  -609.332095    2      1      
iter:   9  15:13:35  -5.73  -4.54  -609.332194    2      1      
iter:  10  15:15:48  -6.02  -4.62  -609.332045    2      1      
iter:  11  15:18:02  -6.29  -4.45  -609.332177    2      1      
iter:  12  15:20:15  -6.51  -4.73  -609.332113    2      1      
iter:  13  15:22:28  -6.78  -4.76  -609.332108    2      1      
iter:  14  15:24:42  -7.01  -5.01  -609.332105    2      1      
iter:  15  15:26:55  -7.14  -5.18  -609.332087    1      1      
iter:  16  15:29:08  -7.45  -5.14  -609.332132    1      1      

Converged after 16 iterations.

Dipole moment: (-55.739005, -34.827906, -0.480050) |e|*Ang

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

Kinetic:       +576.204691
Potential:     -665.576982
External:        +0.000000
XC:            -546.214496
Entropy (-ST):   -1.749396
Local:          +27.129353
--------------------------
Free energy:   -610.206830
Extrapolated:  -609.332132

Fermi level: -5.61260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65586    0.13477
  0   310     -5.63750    0.12487
  0   311     -5.63606    0.12408
  0   312     -5.60312    0.10584

  1   309     -5.79293    0.38158
  1   310     -5.76588    0.36552
  1   311     -5.75649    0.35923
  1   312     -5.70574    0.31882



Forces in eV/Ang:
  0 O     0.00000   -0.00823    0.08645
  1 Re   -0.00000    0.14199   -2.95611
  2 Re    0.00000   -0.02403    1.95893
  3 O     3.38219    0.00150   -0.49300
  4 O    -3.38219    0.00150   -0.49300
  5 O     0.00000   -0.14170    3.49267
  6 O    -0.00000    0.10541   -3.02039
  7 Re    0.00000   -0.04720   -0.25390
  8 Re   -0.00000    0.30077   -0.94936
  9 O     3.43475   -0.05796   -0.16551
 10 O    -3.43475   -0.05796   -0.16551
 11 O    -0.00000    0.20278    2.72504
 12 O     0.00000   -0.01079   -0.02560
 13 Re    0.00000   -0.12807   -0.07104
 14 Re    0.00000   -0.03027   -0.01114
 15 O    -0.00625    0.00945    0.00417
 16 O     0.00625    0.00945    0.00417
 17 O     0.00000   -0.36179    0.21145
 18 O     0.00000   -0.01341    0.04632
 19 Re    0.00000   -0.07044    0.13052
 20 Re   -0.00000    1.19632    0.83193
 21 O     0.16892    0.15034    0.07408
 22 O    -0.16892    0.15034    0.07408
 23 O     0.00000   -0.07550   -0.08539
 24 O    -0.00000    0.02060    0.10995
 25 Re   -0.00000    0.01286   -2.99495
 26 Re    0.00000   -0.00425    2.05804
 27 O     3.38619   -0.04304   -0.45393
 28 O    -3.38619   -0.04304   -0.45393
 29 O    -0.00000    0.07781    3.50997
 30 O     0.00000   -0.02932   -3.06958
 31 Re    0.00000   -0.04519   -0.22633
 32 Re    0.00000   -0.22888   -1.11904
 33 O     3.56826   -0.04343   -0.26123
 34 O    -3.56826   -0.04343   -0.26123
 35 O     0.00000   -0.05128    2.94053
 36 O     0.00000   -0.03704    0.03730
 37 Re   -0.00000    0.44654    0.26645
 38 Re    0.00000   -0.02779    0.02507
 39 O    -0.00249   -0.02313   -0.02085
 40 O     0.00249   -0.02313   -0.02085
 41 O    -0.00000    0.15251   -1.08835
 42 O    -0.00000    0.03935   -0.09252
 43 Re    0.00000   -0.12310    0.00296
 44 Re    0.00000   -0.79735   -2.55836
 45 O     0.47780   -0.27951   -0.08505
 46 O    -0.47780   -0.27951   -0.08505
 47 O     0.00000   -0.00740   -0.00033
 48 O     0.00000   -0.01598    0.13976
 49 Re    0.00000   -0.12365   -2.95216
 50 Re   -0.00000    0.02561    1.95245
 51 O     3.38257    0.04271   -0.45380
 52 O    -3.38257    0.04271   -0.45380
 53 O     0.00000    0.00372    3.47680
 54 O     0.00000   -0.07075   -3.01448
 55 Re   -0.00000    0.07617   -0.17497
 56 Re   -0.00000    0.00948   -0.33880
 57 O     3.42331    0.08793   -0.14600
 58 O    -3.42331    0.08793   -0.14600
 59 O     0.00000   -0.10806    2.65570
 60 O    -0.00000    0.05896   -0.17247
 61 Re    0.00000   -0.23561    0.12793
 62 Re    0.00000    0.01234    0.02436
 63 O    -0.00499    0.00298   -0.03885
 64 O     0.00499    0.00298   -0.03885
 65 O    -0.00000    0.18145    0.18273
 66 O     0.00000    0.00638   -0.02653
 67 Re   -0.00000    0.17220    0.01087
 68 Re    0.00000   -0.56267    0.47435
 69 O     0.41601   -0.06439    0.37448
 70 O    -0.41601   -0.06439    0.37448
 71 O    -0.00000    0.04397   -0.11385
 72 N    -0.00000    1.28184    0.15358
 73 N     0.00000   -0.26815   -0.44152
 74 O     0.00000   -0.36192   -0.54270
 75 O     0.00000   -0.14274    1.89694

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.759949   24.556469    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.941751   24.919483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.762616   26.083388    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.513598   25.491197    ( 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  15:42:33  -3.34   +inf  -609.319783    3      1      
iter:   2  15:44:46  -3.71  -3.12  -609.337135    3      1      
iter:   3  15:46:59  -4.02  -2.77  -609.331995    3      1      
iter:   4  15:49:12  -4.32  -2.87  -609.313351    2      1      
iter:   5  15:51:26  -4.72  -3.12  -609.309564    2      1      
iter:   6  15:53:40  -4.98  -3.81  -609.309309    2      1      
iter:   7  15:55:53  -5.22  -3.87  -609.309205    2      1      
iter:   8  15:58:07  -5.35  -3.73  -609.309327    2      1      
iter:   9  16:00:25  -5.67  -4.12  -609.309377    2      1      
iter:  10  16:03:07  -5.92  -4.26  -609.309376    2      1      
iter:  11  16:05:48  -6.19  -4.26  -609.309505    2      1      
iter:  12  16:08:29  -6.32  -4.23  -609.309576    2      1      
iter:  13  16:11:09  -6.60  -4.49  -609.309222    2      1      
iter:  14  16:13:49  -6.78  -3.98  -609.309475    2      1      
iter:  15  16:16:29  -6.89  -4.81  -609.309494    2      1      
iter:  16  16:19:08  -7.17  -4.81  -609.309458    2      1      
iter:  17  16:21:50  -7.50  -5.01  -609.309478    2      1      

Converged after 17 iterations.

Dipole moment: (-55.739030, -34.827105, -0.484107) |e|*Ang

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

Kinetic:       +575.937019
Potential:     -665.340997
External:        +0.000000
XC:            -546.158516
Entropy (-ST):   -1.749203
Local:          +27.127617
--------------------------
Free energy:   -610.184080
Extrapolated:  -609.309478

Fermi level: -5.61656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.66016    0.13496
  0   310     -5.64150    0.12489
  0   311     -5.64005    0.12410
  0   312     -5.60712    0.10587

  1   309     -5.79695    0.38161
  1   310     -5.77021    0.36576
  1   311     -5.76012    0.35901
  1   312     -5.70997    0.31907



Forces in eV/Ang:
  0 O     0.00000   -0.00822    0.08682
  1 Re   -0.00000    0.14187   -2.95679
  2 Re    0.00000   -0.02409    1.95760
  3 O     3.38226    0.00153   -0.49320
  4 O    -3.38226    0.00153   -0.49320
  5 O     0.00000   -0.14141    3.49141
  6 O    -0.00000    0.10540   -3.02180
  7 Re    0.00000   -0.04697   -0.25405
  8 Re   -0.00000    0.30058   -0.95011
  9 O     3.43516   -0.05777   -0.16552
 10 O    -3.43516   -0.05777   -0.16552
 11 O    -0.00000    0.20273    2.72510
 12 O     0.00000   -0.01112   -0.02488
 13 Re    0.00000   -0.12921   -0.07018
 14 Re    0.00000   -0.03016   -0.01159
 15 O    -0.00629    0.00951    0.00424
 16 O     0.00629    0.00951    0.00424
 17 O     0.00000   -0.36324    0.21677
 18 O     0.00000   -0.01341    0.04601
 19 Re    0.00000   -0.07030    0.13176
 20 Re   -0.00000    1.20323    0.81998
 21 O     0.16847    0.14995    0.07481
 22 O    -0.16847    0.14995    0.07481
 23 O     0.00000   -0.07551   -0.08670
 24 O    -0.00000    0.02063    0.11050
 25 Re   -0.00000    0.01263   -2.99565
 26 Re    0.00000   -0.00422    2.05680
 27 O     3.38628   -0.04305   -0.45413
 28 O    -3.38628   -0.04305   -0.45413
 29 O    -0.00000    0.07785    3.50855
 30 O     0.00000   -0.02916   -3.07111
 31 Re    0.00000   -0.04546   -0.22654
 32 Re    0.00000   -0.22961   -1.11945
 33 O     3.56879   -0.04345   -0.26117
 34 O    -3.56879   -0.04345   -0.26117
 35 O     0.00000   -0.05134    2.94013
 36 O     0.00000   -0.03740    0.03864
 37 Re   -0.00000    0.44839    0.26535
 38 Re    0.00000   -0.02814    0.02473
 39 O    -0.00243   -0.02311   -0.02076
 40 O     0.00243   -0.02311   -0.02076
 41 O    -0.00000    0.14422   -1.08218
 42 O    -0.00000    0.03991   -0.09246
 43 Re    0.00000   -0.12464    0.00692
 44 Re    0.00000   -0.79203   -2.54745
 45 O     0.48162   -0.27724   -0.08852
 46 O    -0.48162   -0.27724   -0.08852
 47 O     0.00000   -0.00684   -0.00191
 48 O     0.00000   -0.01594    0.14022
 49 Re    0.00000   -0.12352   -2.95291
 50 Re   -0.00000    0.02562    1.95121
 51 O     3.38270    0.04269   -0.45397
 52 O    -3.38270    0.04269   -0.45397
 53 O     0.00000    0.00386    3.47576
 54 O     0.00000   -0.07096   -3.01611
 55 Re   -0.00000    0.07640   -0.17523
 56 Re   -0.00000    0.00978   -0.33871
 57 O     3.42296    0.08798   -0.14583
 58 O    -3.42296    0.08798   -0.14583
 59 O     0.00000   -0.10810    2.65527
 60 O    -0.00000    0.05887   -0.17336
 61 Re    0.00000   -0.22993    0.12246
 62 Re    0.00000    0.01224    0.02398
 63 O    -0.00498    0.00287   -0.03822
 64 O     0.00498    0.00287   -0.03822
 65 O    -0.00000    0.18013    0.18280
 66 O     0.00000    0.00606   -0.02610
 67 Re   -0.00000    0.17048    0.01104
 68 Re    0.00000   -0.55848    0.47317
 69 O     0.41109   -0.06849    0.37848
 70 O    -0.41109   -0.06849    0.37848
 71 O    -0.00000    0.04455   -0.11604
 72 N    -0.00000    1.36468    0.20167
 73 N     0.00000   -0.26157   -0.36628
 74 O     0.00000   -0.37739   -0.58522
 75 O     0.00000   -0.22687    1.81120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.757134   24.557716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.941611   24.921022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.763054   26.085989    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.516072   25.487497    ( 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  16:28:25  -3.79   +inf  -609.322358    3      1      
iter:   2  16:31:06  -3.12  -2.76  -610.781706    3      1      
iter:   3  16:33:46  -3.47  -1.95  -609.309734    3      1      
iter:   4  16:36:25  -3.99  -2.93  -609.303824    3      1      
iter:   5  16:39:05  -4.47  -3.19  -609.296699    2      1      
iter:   6  16:41:45  -4.80  -3.92  -609.296280    2      1      
iter:   7  16:44:25  -5.24  -4.11  -609.296391    2      1      
iter:   8  16:47:06  -5.48  -4.26  -609.296390    2      1      
iter:   9  16:49:48  -5.75  -4.27  -609.296421    2      1      
iter:  10  16:52:28  -5.99  -4.36  -609.296261    2      1      
iter:  11  16:55:10  -6.17  -4.17  -609.297329    2      1      
iter:  12  16:57:49  -6.40  -3.75  -609.296468    2      1      
iter:  13  17:00:30  -6.78  -4.73  -609.296474    2      1      
iter:  14  17:03:09  -6.87  -4.62  -609.296463    2      1      
iter:  15  17:05:49  -7.07  -4.76  -609.296466    2      1      
iter:  16  17:08:29  -7.25  -4.76  -609.296439    2      1      
iter:  17  17:11:09  -7.56  -5.09  -609.296500    2      1      

Converged after 17 iterations.

Dipole moment: (-55.739032, -34.825077, -0.484861) |e|*Ang

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

Kinetic:       +575.833044
Potential:     -665.243093
External:        +0.000000
XC:            -546.139967
Entropy (-ST):   -1.749097
Local:          +27.128065
--------------------------
Free energy:   -610.171048
Extrapolated:  -609.296500

Fermi level: -5.61722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.66092    0.13501
  0   310     -5.64202    0.12482
  0   311     -5.64073    0.12411
  0   312     -5.60779    0.10587

  1   309     -5.79770    0.38166
  1   310     -5.77124    0.36599
  1   311     -5.76062    0.35890
  1   312     -5.71070    0.31913



Forces in eV/Ang:
  0 O     0.00000   -0.00825    0.08665
  1 Re   -0.00000    0.14169   -2.95632
  2 Re    0.00000   -0.02412    1.95826
  3 O     3.38201    0.00155   -0.49312
  4 O    -3.38201    0.00155   -0.49312
  5 O     0.00000   -0.14117    3.49181
  6 O    -0.00000    0.10531   -3.02084
  7 Re    0.00000   -0.04688   -0.25421
  8 Re   -0.00000    0.30053   -0.95008
  9 O     3.43500   -0.05774   -0.16584
 10 O    -3.43500   -0.05774   -0.16584
 11 O    -0.00000    0.20274    2.72515
 12 O     0.00000   -0.01075   -0.02423
 13 Re    0.00000   -0.12983   -0.06971
 14 Re    0.00000   -0.03032   -0.01173
 15 O    -0.00626    0.00951    0.00400
 16 O     0.00626    0.00951    0.00400
 17 O     0.00000   -0.36476    0.21950
 18 O     0.00000   -0.01361    0.04527
 19 Re    0.00000   -0.06987    0.13257
 20 Re   -0.00000    1.20897    0.81720
 21 O     0.16821    0.14963    0.07560
 22 O    -0.16821    0.14963    0.07560
 23 O     0.00000   -0.07557   -0.08696
 24 O    -0.00000    0.02063    0.11041
 25 Re   -0.00000    0.01254   -2.99523
 26 Re    0.00000   -0.00421    2.05752
 27 O     3.38600   -0.04306   -0.45407
 28 O    -3.38600   -0.04306   -0.45407
 29 O    -0.00000    0.07785    3.50894
 30 O     0.00000   -0.02910   -3.07027
 31 Re    0.00000   -0.04554   -0.22659
 32 Re    0.00000   -0.22989   -1.11911
 33 O     3.56876   -0.04346   -0.26144
 34 O    -3.56876   -0.04346   -0.26144
 35 O     0.00000   -0.05133    2.94002
 36 O     0.00000   -0.03793    0.03927
 37 Re   -0.00000    0.44911    0.26418
 38 Re    0.00000   -0.02817    0.02458
 39 O    -0.00244   -0.02311   -0.02117
 40 O     0.00244   -0.02311   -0.02117
 41 O    -0.00000    0.14076   -1.07764
 42 O    -0.00000    0.04035   -0.09226
 43 Re    0.00000   -0.12604    0.00750
 44 Re    0.00000   -0.79756   -2.54340
 45 O     0.48341   -0.27588   -0.08795
 46 O    -0.48341   -0.27588   -0.08795
 47 O     0.00000   -0.00617   -0.00168
 48 O     0.00000   -0.01589    0.14009
 49 Re    0.00000   -0.12335   -2.95248
 50 Re   -0.00000    0.02563    1.95191
 51 O     3.38246    0.04268   -0.45389
 52 O    -3.38246    0.04268   -0.45389
 53 O     0.00000    0.00385    3.47656
 54 O     0.00000   -0.07093   -3.01525
 55 Re   -0.00000    0.07646   -0.17537
 56 Re   -0.00000    0.00994   -0.33815
 57 O     3.42248    0.08805   -0.14607
 58 O    -3.42248    0.08805   -0.14607
 59 O     0.00000   -0.10819    2.65516
 60 O    -0.00000    0.05844   -0.17345
 61 Re    0.00000   -0.22724    0.11984
 62 Re    0.00000    0.01230    0.02386
 63 O    -0.00498    0.00290   -0.03830
 64 O     0.00498    0.00290   -0.03830
 65 O    -0.00000    0.17948    0.18141
 66 O     0.00000    0.00573   -0.02629
 67 Re   -0.00000    0.17037    0.00964
 68 Re    0.00000   -0.55566    0.47380
 69 O     0.40918   -0.06990    0.38136
 70 O    -0.40918   -0.06990    0.38136
 71 O    -0.00000    0.04439   -0.11598
 72 N    -0.00000    1.28362    0.12429
 73 N     0.00000   -0.22490   -0.30888
 74 O     0.00000   -0.37546   -0.64280
 75 O     0.00000   -0.17329    1.87361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.750252   24.560303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.942601   24.926722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.763603   26.090307    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.522442   25.480253    ( 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  17:17:05  -3.15   +inf  -609.313842    2      1      
iter:   2  17:19:46  -2.80  -2.64  -612.386241    3      1      
iter:   3  17:22:27  -3.13  -1.80  -609.273664    3      1      
iter:   4  17:25:09  -3.82  -3.26  -609.270776    2      1      
iter:   5  17:27:50  -4.17  -3.62  -609.269059    2      1      
iter:   6  17:30:32  -4.48  -3.64  -609.268510    2      1      
iter:   7  17:33:12  -4.84  -3.73  -609.268482    2      1      
iter:   8  17:35:53  -4.98  -4.03  -609.268224    2      1      
iter:   9  17:38:33  -5.33  -4.02  -609.268835    2      1      
iter:  10  17:41:14  -5.60  -3.95  -609.268252    2      1      
iter:  11  17:43:54  -5.87  -4.21  -609.268389    2      1      
iter:  12  17:46:34  -6.08  -4.34  -609.268530    2      1      
iter:  13  17:49:15  -6.38  -4.26  -609.268361    2      1      
iter:  14  17:51:56  -6.47  -4.36  -609.268245    2      1      
iter:  15  17:54:39  -6.74  -4.40  -609.268440    2      1      
iter:  16  17:57:20  -7.01  -4.41  -609.268310    2      1      
iter:  17  17:59:59  -7.25  -4.87  -609.268331    2      1      
iter:  18  18:02:38  -7.23  -4.87  -609.268378    2      1      
iter:  19  18:05:15  -7.23  -4.68  -609.268313    2      1      
iter:  20  18:07:53  -7.36  -4.78  -609.268290    2      1      
iter:  21  18:10:32  -7.74  -4.85  -609.268340    1      1      

Converged after 21 iterations.

Dipole moment: (-55.738986, -34.828091, -0.482507) |e|*Ang

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

Kinetic:       +575.776870
Potential:     -665.156721
External:        +0.000000
XC:            -546.141220
Entropy (-ST):   -1.749002
Local:          +27.127232
--------------------------
Free energy:   -610.142841
Extrapolated:  -609.268340

Fermi level: -5.61489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.65916    0.13531
  0   310     -5.63982    0.12489
  0   311     -5.63818    0.12400
  0   312     -5.60515    0.10571

  1   309     -5.79535    0.38165
  1   310     -5.76955    0.36641
  1   311     -5.75802    0.35872
  1   312     -5.70871    0.31944



Forces in eV/Ang:
  0 O     0.00000   -0.00822    0.08614
  1 Re   -0.00000    0.14158   -2.95580
  2 Re    0.00000   -0.02426    1.95792
  3 O     3.38231    0.00159   -0.49321
  4 O    -3.38231    0.00159   -0.49321
  5 O     0.00000   -0.14087    3.49182
  6 O    -0.00000    0.10535   -3.01938
  7 Re    0.00000   -0.04663   -0.25328
  8 Re   -0.00000    0.30053   -0.95017
  9 O     3.43534   -0.05757   -0.16558
 10 O    -3.43534   -0.05757   -0.16558
 11 O    -0.00000    0.20265    2.72542
 12 O     0.00000   -0.01019   -0.02174
 13 Re    0.00000   -0.13227   -0.06747
 14 Re    0.00000   -0.03015   -0.01100
 15 O    -0.00629    0.00937    0.00410
 16 O     0.00629    0.00937    0.00410
 17 O     0.00000   -0.36606    0.22587
 18 O     0.00000   -0.01431    0.04427
 19 Re    0.00000   -0.07023    0.13187
 20 Re   -0.00000    1.21764    0.78904
 21 O     0.16638    0.15031    0.07868
 22 O    -0.16638    0.15031    0.07868
 23 O     0.00000   -0.07532   -0.08504
 24 O    -0.00000    0.02066    0.11016
 25 Re   -0.00000    0.01221   -2.99465
 26 Re    0.00000   -0.00415    2.05730
 27 O     3.38630   -0.04307   -0.45416
 28 O    -3.38630   -0.04307   -0.45416
 29 O    -0.00000    0.07798    3.50873
 30 O     0.00000   -0.02892   -3.06901
 31 Re    0.00000   -0.04569   -0.22555
 32 Re    0.00000   -0.23099   -1.11865
 33 O     3.56934   -0.04346   -0.26115
 34 O    -3.56934   -0.04346   -0.26115
 35 O     0.00000   -0.05137    2.94002
 36 O     0.00000   -0.03890    0.04181
 37 Re   -0.00000    0.45149    0.26241
 38 Re    0.00000   -0.02856    0.02476
 39 O    -0.00260   -0.02302   -0.02145
 40 O     0.00260   -0.02302   -0.02145
 41 O    -0.00000    0.13005   -1.06249
 42 O    -0.00000    0.04089   -0.09213
 43 Re    0.00000   -0.12875    0.01003
 44 Re    0.00000   -0.80078   -2.51944
 45 O     0.48659   -0.27534   -0.08837
 46 O    -0.48659   -0.27534   -0.08837
 47 O     0.00000   -0.00522   -0.00091
 48 O     0.00000   -0.01586    0.13976
 49 Re    0.00000   -0.12317   -2.95207
 50 Re   -0.00000    0.02567    1.95166
 51 O     3.38279    0.04264   -0.45397
 52 O    -3.38279    0.04264   -0.45397
 53 O     0.00000    0.00400    3.47678
 54 O     0.00000   -0.07116   -3.01418
 55 Re   -0.00000    0.07653   -0.17444
 56 Re   -0.00000    0.01034   -0.33708
 57 O     3.42192    0.08810   -0.14559
 58 O    -3.42192    0.08810   -0.14559
 59 O     0.00000   -0.10821    2.65489
 60 O    -0.00000    0.05807   -0.17380
 61 Re    0.00000   -0.21965    0.11384
 62 Re    0.00000    0.01199    0.02397
 63 O    -0.00484    0.00294   -0.03775
 64 O     0.00484    0.00294   -0.03775
 65 O    -0.00000    0.17876    0.18060
 66 O     0.00000    0.00579   -0.02579
 67 Re   -0.00000    0.16957    0.00843
 68 Re    0.00000   -0.55126    0.47492
 69 O     0.40229   -0.07387    0.38610
 70 O    -0.40229   -0.07387    0.38610
 71 O    -0.00000    0.04488   -0.11650
 72 N    -0.00000    1.25142    0.06295
 73 N     0.00000   -0.19156   -0.46438
 74 O     0.00000   -0.38973   -0.51702
 75 O     0.00000   -0.17354    1.91224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.741387   24.564537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.946426   24.933805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.763159   26.097647    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.531456   25.471796    ( 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  18:16:28  -2.86   +inf  -609.302241    3      1      
iter:   2  18:19:09  -2.86  -2.67  -611.466754    4      1      
iter:   3  18:21:49  -3.05  -1.83  -609.368354    3      1      
iter:   4  18:24:29  -3.55  -2.46  -609.250571    3      1      
iter:   5  18:27:12  -4.21  -3.02  -609.234383    3      1      
iter:   6  18:29:52  -4.52  -3.67  -609.233853    2      1      
iter:   7  18:32:34  -4.65  -3.67  -609.231876    2      1      
iter:   8  18:35:15  -4.83  -3.60  -609.232039    2      1      
iter:   9  18:37:56  -5.01  -4.05  -609.232037    2      1      
iter:  10  18:40:35  -5.27  -4.14  -609.231776    2      1      
iter:  11  18:43:14  -5.47  -3.80  -609.231852    2      1      
iter:  12  18:45:54  -5.66  -4.00  -609.232677    2      1      
iter:  13  18:48:35  -6.02  -3.81  -609.231768    2      1      
iter:  14  18:51:15  -6.22  -4.08  -609.232079    2      1      
iter:  15  18:53:57  -6.34  -4.21  -609.231959    2      1      
iter:  16  18:56:38  -6.59  -4.56  -609.231893    2      1      
iter:  17  18:59:18  -6.85  -4.49  -609.231970    2      1      
iter:  18  19:01:57  -7.11  -4.60  -609.232013    2      1      
iter:  19  19:04:35  -7.08  -4.52  -609.231750    2      1      
iter:  20  19:07:01  -6.97  -4.23  -609.231971    2      1      
iter:  21  19:09:29  -7.21  -4.68  -609.231919    2      1      
iter:  22  19:12:09  -7.27  -4.93  -609.231893    2      1      
iter:  23  19:14:48  -7.63  -4.92  -609.231938    2      1      

Converged after 23 iterations.

Dipole moment: (-55.738948, -34.827424, -0.486027) |e|*Ang

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

Kinetic:       +575.274364
Potential:     -664.702432
External:        +0.000000
XC:            -546.056418
Entropy (-ST):   -1.748926
Local:          +27.127011
--------------------------
Free energy:   -610.106401
Extrapolated:  -609.231938

Fermi level: -5.61814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.66309    0.13567
  0   310     -5.64305    0.12488
  0   311     -5.64131    0.12393
  0   312     -5.60821    0.10560

  1   309     -5.79869    0.38170
  1   310     -5.77360    0.36693
  1   311     -5.76093    0.35848
  1   312     -5.71238    0.31982



Forces in eV/Ang:
  0 O     0.00000   -0.00816    0.08583
  1 Re   -0.00000    0.14141   -2.95513
  2 Re    0.00000   -0.02441    1.95662
  3 O     3.38246    0.00166   -0.49308
  4 O    -3.38246    0.00166   -0.49308
  5 O     0.00000   -0.14043    3.49188
  6 O    -0.00000    0.10529   -3.01887
  7 Re    0.00000   -0.04626   -0.25312
  8 Re   -0.00000    0.30054   -0.95075
  9 O     3.43568   -0.05737   -0.16517
 10 O    -3.43568   -0.05737   -0.16517
 11 O    -0.00000    0.20273    2.72554
 12 O     0.00000   -0.00937   -0.01866
 13 Re    0.00000   -0.13566   -0.06603
 14 Re    0.00000   -0.02982   -0.01105
 15 O    -0.00637    0.00922    0.00397
 16 O     0.00637    0.00922    0.00397
 17 O     0.00000   -0.36869    0.23347
 18 O     0.00000   -0.01481    0.04289
 19 Re    0.00000   -0.07019    0.13274
 20 Re   -0.00000    1.23715    0.75288
 21 O     0.16394    0.15164    0.08300
 22 O    -0.16394    0.15164    0.08300
 23 O     0.00000   -0.07422   -0.08656
 24 O    -0.00000    0.02070    0.11014
 25 Re   -0.00000    0.01174   -2.99394
 26 Re    0.00000   -0.00407    2.05616
 27 O     3.38646   -0.04310   -0.45404
 28 O    -3.38646   -0.04310   -0.45404
 29 O    -0.00000    0.07809    3.50853
 30 O     0.00000   -0.02861   -3.06868
 31 Re    0.00000   -0.04600   -0.22518
 32 Re    0.00000   -0.23229   -1.11835
 33 O     3.57017   -0.04351   -0.26074
 34 O    -3.57017   -0.04351   -0.26074
 35 O     0.00000   -0.05141    2.93922
 36 O     0.00000   -0.04025    0.04474
 37 Re   -0.00000    0.45307    0.25843
 38 Re    0.00000   -0.02915    0.02410
 39 O    -0.00282   -0.02300   -0.02172
 40 O     0.00282   -0.02300   -0.02172
 41 O    -0.00000    0.11596   -1.03449
 42 O    -0.00000    0.04161   -0.09158
 43 Re    0.00000   -0.13324    0.01559
 44 Re    0.00000   -0.80767   -2.47237
 45 O     0.48974   -0.27386   -0.08983
 46 O    -0.48974   -0.27386   -0.08983
 47 O     0.00000   -0.00358   -0.00213
 48 O     0.00000   -0.01583    0.13964
 49 Re    0.00000   -0.12285   -2.95154
 50 Re   -0.00000    0.02570    1.95052
 51 O     3.38298    0.04258   -0.45381
 52 O    -3.38298    0.04258   -0.45381
 53 O    -0.00000    0.00416    3.47722
 54 O     0.00000   -0.07146   -3.01418
 55 Re   -0.00000    0.07667   -0.17426
 56 Re   -0.00000    0.01075   -0.33614
 57 O     3.42119    0.08823   -0.14495
 58 O    -3.42119    0.08823   -0.14495
 59 O     0.00000   -0.10838    2.65413
 60 O    -0.00000    0.05700   -0.17454
 61 Re    0.00000   -0.20807    0.10502
 62 Re    0.00000    0.01151    0.02347
 63 O    -0.00475    0.00304   -0.03701
 64 O     0.00475    0.00304   -0.03701
 65 O    -0.00000    0.17803    0.17825
 66 O     0.00000    0.00510   -0.02536
 67 Re   -0.00000    0.16844    0.00841
 68 Re    0.00000   -0.54359    0.47802
 69 O     0.39274   -0.07873    0.39182
 70 O    -0.39274   -0.07873    0.39182
 71 O    -0.00000    0.04473   -0.11897
 72 N    -0.00000    1.22490   -0.05741
 73 N     0.00000   -0.17145   -0.46107
 74 O     0.00000   -0.35469   -0.58541
 75 O     0.00000   -0.16275    1.94768

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.744169   24.564742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.950605   24.934361    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.761301   26.096193    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.530887   25.476132    ( 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  19:20:45  -3.75   +inf  -609.247792    2      1      
iter:   2  19:23:26  -3.83  -3.16  -609.506301    3      1      
iter:   3  19:26:08  -4.04  -2.31  -609.248325    3      1      
iter:   4  19:28:50  -4.46  -3.14  -609.245187    2      1      
iter:   5  19:31:31  -5.00  -3.47  -609.244760    2      1      
iter:   6  19:34:12  -5.27  -3.99  -609.244120    2      1      
iter:   7  19:36:51  -5.59  -4.35  -609.244217    2      1      
iter:   8  19:39:31  -5.86  -4.45  -609.244351    2      1      
iter:   9  19:42:11  -6.00  -4.17  -609.244004    2      1      
iter:  10  19:44:52  -6.12  -3.93  -609.243989    2      1      
iter:  11  19:47:32  -6.36  -4.15  -609.244278    2      1      
iter:  12  19:50:15  -6.63  -4.42  -609.244105    2      1      
iter:  13  19:52:56  -6.87  -4.75  -609.244122    2      1      
iter:  14  19:55:37  -7.06  -4.70  -609.244180    2      1      
iter:  15  19:58:17  -7.19  -4.77  -609.244083    2      1      
iter:  16  20:00:56  -7.31  -4.53  -609.244104    2      1      
iter:  17  20:03:33  -7.64  -4.71  -609.244230    2      1      

Converged after 17 iterations.

Dipole moment: (-55.738987, -34.830107, -0.485632) |e|*Ang

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

Kinetic:       +575.233294
Potential:     -664.674804
External:        +0.000000
XC:            -546.055947
Entropy (-ST):   -1.748767
Local:          +27.127610
--------------------------
Free energy:   -610.118614
Extrapolated:  -609.244230

Fermi level: -5.61777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.66270    0.13566
  0   310     -5.64254    0.12481
  0   311     -5.64098    0.12395
  0   312     -5.60790    0.10563

  1   309     -5.79838    0.38173
  1   310     -5.77391    0.36736
  1   311     -5.76061    0.35851
  1   312     -5.71195    0.31976



Forces in eV/Ang:
  0 O     0.00000   -0.00815    0.08658
  1 Re   -0.00000    0.14130   -2.95540
  2 Re    0.00000   -0.02436    1.95788
  3 O     3.38213    0.00164   -0.49277
  4 O    -3.38213    0.00164   -0.49277
  5 O     0.00000   -0.14065    3.49129
  6 O    -0.00000    0.10525   -3.01947
  7 Re    0.00000   -0.04635   -0.25403
  8 Re   -0.00000    0.30050   -0.95116
  9 O     3.43519   -0.05749   -0.16558
 10 O    -3.43519   -0.05749   -0.16558
 11 O    -0.00000    0.20273    2.72506
 12 O     0.00000   -0.00912   -0.01864
 13 Re    0.00000   -0.13637   -0.06735
 14 Re    0.00000   -0.03004   -0.01136
 15 O    -0.00659    0.00914    0.00367
 16 O     0.00659    0.00914    0.00367
 17 O     0.00000   -0.36797    0.22831
 18 O     0.00000   -0.01459    0.04228
 19 Re    0.00000   -0.07044    0.13254
 20 Re   -0.00000    1.23475    0.75222
 21 O     0.16359    0.15353    0.08459
 22 O    -0.16359    0.15353    0.08459
 23 O     0.00000   -0.07450   -0.08508
 24 O    -0.00000    0.02066    0.11074
 25 Re   -0.00000    0.01197   -2.99421
 26 Re    0.00000   -0.00407    2.05733
 27 O     3.38609   -0.04310   -0.45374
 28 O    -3.38609   -0.04310   -0.45374
 29 O    -0.00000    0.07806    3.50807
 30 O     0.00000   -0.02865   -3.06927
 31 Re    0.00000   -0.04592   -0.22602
 32 Re    0.00000   -0.23196   -1.11903
 33 O     3.56985   -0.04348   -0.26117
 34 O    -3.56985   -0.04348   -0.26117
 35 O     0.00000   -0.05133    2.93867
 36 O     0.00000   -0.04032    0.04462
 37 Re   -0.00000    0.45273    0.25728
 38 Re    0.00000   -0.02913    0.02383
 39 O    -0.00290   -0.02283   -0.02198
 40 O     0.00290   -0.02283   -0.02198
 41 O    -0.00000    0.12110   -1.03558
 42 O    -0.00000    0.04142   -0.09164
 43 Re    0.00000   -0.13158    0.01358
 44 Re    0.00000   -0.81079   -2.46234
 45 O     0.48914   -0.27530   -0.08667
 46 O    -0.48914   -0.27530   -0.08667
 47 O     0.00000   -0.00385   -0.00247
 48 O     0.00000   -0.01585    0.14031
 49 Re    0.00000   -0.12287   -2.95174
 50 Re   -0.00000    0.02568    1.95167
 51 O     3.38259    0.04258   -0.45351
 52 O    -3.38259    0.04258   -0.45351
 53 O    -0.00000    0.00421    3.47690
 54 O     0.00000   -0.07130   -3.01469
 55 Re   -0.00000    0.07658   -0.17510
 56 Re   -0.00000    0.01073   -0.33690
 57 O     3.42102    0.08822   -0.14543
 58 O    -3.42102    0.08822   -0.14543
 59 O     0.00000   -0.10839    2.65373
 60 O    -0.00000    0.05746   -0.17472
 61 Re    0.00000   -0.21071    0.10661
 62 Re    0.00000    0.01184    0.02315
 63 O    -0.00470    0.00295   -0.03744
 64 O     0.00470    0.00295   -0.03744
 65 O    -0.00000    0.17933    0.17724
 66 O     0.00000    0.00487   -0.02595
 67 Re   -0.00000    0.16845    0.00894
 68 Re    0.00000   -0.54467    0.48293
 69 O     0.39545   -0.07763    0.38776
 70 O    -0.39545   -0.07763    0.38776
 71 O    -0.00000    0.04527   -0.11899
 72 N    -0.00000    1.29097    0.05974
 73 N     0.00000   -0.21071   -0.60057
 74 O     0.00000   -0.34533   -0.50467
 75 O     0.00000   -0.20705    1.84039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.743219   24.563080    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.952010   24.933474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.762547   26.097205    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.531094   25.473309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:32  -4.08   +inf  -609.312776    3      1      
iter:   2  20:12:12  -2.65  -2.53  -614.136272    4      1      
iter:   3  20:14:51  -3.03  -1.70  -609.274142    3      1      
iter:   4  20:17:30  -3.59  -2.79  -609.245227    3      1      
iter:   5  20:20:10  -4.01  -3.10  -609.239432    2      1      
iter:   6  20:22:51  -4.29  -3.46  -609.236545    2      1      
iter:   7  20:25:32  -4.79  -4.12  -609.236906    2      1      
iter:   8  20:28:13  -5.07  -4.20  -609.236836    2      1      
iter:   9  20:30:54  -5.31  -4.47  -609.236650    2      1      
iter:  10  20:33:36  -5.73  -4.30  -609.236951    2      1      
iter:  11  20:36:16  -5.90  -4.23  -609.236911    2      1      
iter:  12  20:38:57  -6.05  -4.23  -609.236708    2      1      
iter:  13  20:41:37  -6.31  -4.69  -609.236738    2      1      
iter:  14  20:44:17  -6.58  -4.90  -609.236737    2      1      
iter:  15  20:46:56  -6.74  -4.97  -609.236677    2      1      
iter:  16  20:49:34  -7.09  -4.69  -609.236814    2      1      
iter:  17  20:52:14  -7.15  -4.58  -609.236777    2      1      
iter:  18  20:54:53  -7.38  -4.89  -609.236743    2      1      
iter:  19  20:57:33  -7.57  -5.13  -609.236752    2      1      

Converged after 19 iterations.

Dipole moment: (-55.739024, -34.826148, -0.490873) |e|*Ang

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

Kinetic:       +575.246751
Potential:     -664.687884
External:        +0.000000
XC:            -546.046771
Entropy (-ST):   -1.748827
Local:          +27.125565
--------------------------
Free energy:   -610.111166
Extrapolated:  -609.236752

Fermi level: -5.62262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.66767    0.13573
  0   310     -5.64753    0.12488
  0   311     -5.64575    0.12391
  0   312     -5.61261    0.10556

  1   309     -5.80303    0.38162
  1   310     -5.77854    0.36722
  1   311     -5.76552    0.35855
  1   312     -5.71686    0.31982



Forces in eV/Ang:
  0 O     0.00000   -0.00817    0.08633
  1 Re   -0.00000    0.14152   -2.95548
  2 Re    0.00000   -0.02439    1.95883
  3 O     3.38206    0.00166   -0.49277
  4 O    -3.38206    0.00166   -0.49277
  5 O     0.00000   -0.14061    3.49146
  6 O    -0.00000    0.10526   -3.01911
  7 Re    0.00000   -0.04630   -0.25375
  8 Re   -0.00000    0.30084   -0.95113
  9 O     3.43543   -0.05741   -0.16583
 10 O    -3.43543   -0.05741   -0.16583
 11 O    -0.00000    0.20264    2.72573
 12 O     0.00000   -0.00943   -0.01806
 13 Re    0.00000   -0.13663   -0.06703
 14 Re    0.00000   -0.02995   -0.01068
 15 O    -0.00666    0.00915    0.00377
 16 O     0.00666    0.00915    0.00377
 17 O     0.00000   -0.36806    0.22971
 18 O     0.00000   -0.01482    0.04350
 19 Re    0.00000   -0.07064    0.13352
 20 Re   -0.00000    1.23681    0.74861
 21 O     0.16298    0.15350    0.08373
 22 O    -0.16298    0.15350    0.08373
 23 O     0.00000   -0.07395   -0.08778
 24 O    -0.00000    0.02070    0.11054
 25 Re   -0.00000    0.01189   -2.99428
 26 Re    0.00000   -0.00406    2.05830
 27 O     3.38601   -0.04311   -0.45374
 28 O    -3.38601   -0.04311   -0.45374
 29 O    -0.00000    0.07816    3.50822
 30 O     0.00000   -0.02868   -3.06893
 31 Re    0.00000   -0.04590   -0.22568
 32 Re    0.00000   -0.23250   -1.11887
 33 O     3.57021   -0.04348   -0.26139
 34 O    -3.57021   -0.04348   -0.26139
 35 O     0.00000   -0.05131    2.93947
 36 O     0.00000   -0.03992    0.04526
 37 Re   -0.00000    0.45345    0.25950
 38 Re    0.00000   -0.02919    0.02461
 39 O    -0.00271   -0.02282   -0.02213
 40 O     0.00271   -0.02282   -0.02213
 41 O    -0.00000    0.11884   -1.03873
 42 O    -0.00000    0.04157   -0.09107
 43 Re    0.00000   -0.13239    0.01750
 44 Re    0.00000   -0.80451   -2.50880
 45 O     0.49075   -0.27544   -0.09005
 46 O    -0.49075   -0.27544   -0.09005
 47 O     0.00000   -0.00362   -0.00348
 48 O     0.00000   -0.01585    0.14018
 49 Re    0.00000   -0.12304   -2.95185
 50 Re   -0.00000    0.02569    1.95269
 51 O     3.38254    0.04258   -0.45351
 52 O    -3.38254    0.04258   -0.45351
 53 O    -0.00000    0.00419    3.47693
 54 O     0.00000   -0.07126   -3.01434
 55 Re   -0.00000    0.07654   -0.17483
 56 Re   -0.00000    0.01074   -0.33643
 57 O     3.42117    0.08820   -0.14567
 58 O    -3.42117    0.08820   -0.14567
 59 O     0.00000   -0.10830    2.65448
 60 O    -0.00000    0.05746   -0.17435
 61 Re    0.00000   -0.20997    0.10617
 62 Re    0.00000    0.01166    0.02392
 63 O    -0.00463    0.00293   -0.03744
 64 O     0.00463    0.00293   -0.03744
 65 O    -0.00000    0.18004    0.17945
 66 O     0.00000    0.00537   -0.02497
 67 Re   -0.00000    0.16835    0.01094
 68 Re    0.00000   -0.54404    0.48122
 69 O     0.39328   -0.07790    0.38989
 70 O    -0.39328   -0.07790    0.38989
 71 O    -0.00000    0.04475   -0.12070
 72 N    -0.00000    1.23048    0.09240
 73 N     0.00000   -0.22865   -0.43777
 74 O     0.00000   -0.30912   -0.66303
 75 O     0.00000   -0.18396    1.88981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.738338   24.562198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.956599   24.935437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.764788   26.099151    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.534488   25.467910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:30  -3.51   +inf  -609.219712    2      1      
iter:   2  21:06:11  -4.02  -3.38  -609.224696    3      1      
iter:   3  21:08:52  -4.34  -3.04  -609.233297    3      1      
iter:   4  21:11:33  -4.68  -2.93  -609.217121    2      1      
iter:   5  21:14:12  -4.96  -3.58  -609.216312    2      1      
iter:   6  21:16:53  -5.20  -3.86  -609.216121    2      1      
iter:   7  21:19:32  -5.34  -3.96  -609.216018    2      1      
iter:   8  21:22:12  -5.55  -3.86  -609.216122    2      1      
iter:   9  21:24:53  -5.90  -4.23  -609.216022    2      1      
iter:  10  21:27:32  -5.99  -4.04  -609.216389    2      1      
iter:  11  21:30:13  -6.08  -4.21  -609.216319    2      1      
iter:  12  21:32:53  -6.59  -4.52  -609.216135    2      1      
iter:  13  21:35:35  -6.72  -4.45  -609.216234    2      1      
iter:  14  21:38:16  -6.95  -4.85  -609.216248    2      1      
iter:  15  21:40:56  -7.11  -4.71  -609.216168    2      1      
iter:  16  21:43:35  -7.52  -4.72  -609.216243    1      1      

Converged after 16 iterations.

Dipole moment: (-55.739051, -34.825618, -0.495232) |e|*Ang

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

Kinetic:       +575.164348
Potential:     -664.595858
External:        +0.000000
XC:            -546.036927
Entropy (-ST):   -1.748571
Local:          +27.126480
--------------------------
Free energy:   -610.090528
Extrapolated:  -609.216243

Fermi level: -5.62683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.67227    0.13593
  0   310     -5.65175    0.12488
  0   311     -5.65001    0.12393
  0   312     -5.61683    0.10556

  1   309     -5.80729    0.38165
  1   310     -5.78293    0.36733
  1   311     -5.76964    0.35849
  1   312     -5.72130    0.32002



Forces in eV/Ang:
  0 O     0.00000   -0.00813    0.08677
  1 Re   -0.00000    0.14151   -2.95605
  2 Re    0.00000   -0.02447    1.95760
  3 O     3.38218    0.00169   -0.49278
  4 O    -3.38218    0.00169   -0.49278
  5 O     0.00000   -0.14042    3.49038
  6 O    -0.00000    0.10515   -3.01991
  7 Re    0.00000   -0.04610   -0.25373
  8 Re   -0.00000    0.30083   -0.95178
  9 O     3.43551   -0.05732   -0.16554
 10 O    -3.43551   -0.05732   -0.16554
 11 O    -0.00000    0.20271    2.72566
 12 O     0.00000   -0.00951   -0.01733
 13 Re    0.00000   -0.13879   -0.06713
 14 Re    0.00000   -0.02973   -0.01101
 15 O    -0.00678    0.00912    0.00419
 16 O     0.00678    0.00912    0.00419
 17 O     0.00000   -0.36947    0.23034
 18 O     0.00000   -0.01482    0.04257
 19 Re    0.00000   -0.07060    0.13468
 20 Re   -0.00000    1.24862    0.73523
 21 O     0.16162    0.15474    0.08629
 22 O    -0.16162    0.15474    0.08629
 23 O     0.00000   -0.07277   -0.08848
 24 O    -0.00000    0.02074    0.11110
 25 Re   -0.00000    0.01162   -2.99486
 26 Re    0.00000   -0.00401    2.05711
 27 O     3.38610   -0.04311   -0.45377
 28 O    -3.38610   -0.04311   -0.45377
 29 O    -0.00000    0.07824    3.50676
 30 O     0.00000   -0.02849   -3.06978
 31 Re    0.00000   -0.04605   -0.22556
 32 Re    0.00000   -0.23325   -1.11912
 33 O     3.57068   -0.04352   -0.26112
 34 O    -3.57068   -0.04352   -0.26112
 35 O     0.00000   -0.05133    2.93883
 36 O     0.00000   -0.04022    0.04614
 37 Re   -0.00000    0.45490    0.25867
 38 Re    0.00000   -0.02957    0.02363
 39 O    -0.00264   -0.02278   -0.02155
 40 O     0.00264   -0.02278   -0.02155
 41 O    -0.00000    0.11091   -1.03190
 42 O    -0.00000    0.04186   -0.09078
 43 Re    0.00000   -0.13372    0.02150
 44 Re    0.00000   -0.79556   -2.53715
 45 O     0.49390   -0.27626   -0.09464
 46 O    -0.49390   -0.27626   -0.09464
 47 O     0.00000   -0.00291   -0.00450
 48 O     0.00000   -0.01585    0.14076
 49 Re    0.00000   -0.12291   -2.95248
 50 Re   -0.00000    0.02569    1.95152
 51 O     3.38266    0.04254   -0.45351
 52 O    -3.38266    0.04254   -0.45351
 53 O    -0.00000    0.00424    3.47588
 54 O     0.00000   -0.07139   -3.01539
 55 Re   -0.00000    0.07658   -0.17476
 56 Re   -0.00000    0.01097   -0.33617
 57 O     3.42074    0.08827   -0.14529
 58 O    -3.42074    0.08827   -0.14529
 59 O     0.00000   -0.10846    2.65392
 60 O    -0.00000    0.05719   -0.17542
 61 Re    0.00000   -0.20374    0.10081
 62 Re    0.00000    0.01145    0.02335
 63 O    -0.00449    0.00284   -0.03640
 64 O     0.00449    0.00284   -0.03640
 65 O    -0.00000    0.17953    0.17866
 66 O     0.00000    0.00483   -0.02493
 67 Re   -0.00000    0.16672    0.01236
 68 Re    0.00000   -0.53793    0.48298
 69 O     0.38827   -0.08075    0.39145
 70 O    -0.38827   -0.08075    0.39145
 71 O    -0.00000    0.04490   -0.12252
 72 N    -0.00000    1.29252    0.16714
 73 N     0.00000   -0.23913   -0.44352
 74 O     0.00000   -0.29090   -0.66010
 75 O     0.00000   -0.20237    1.81338

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.733003   24.561794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.966657   24.936692    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.769424   26.101093    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.538538   25.459667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:33  -3.18   +inf  -609.203005    2      1      
iter:   2  21:52:13  -3.21  -2.87  -610.241032    3      1      
iter:   3  21:54:53  -3.59  -2.02  -609.193205    3      1      
iter:   4  21:57:33  -4.06  -3.21  -609.195145    3      1      
iter:   5  22:00:13  -4.43  -3.24  -609.188780    2      1      
iter:   6  22:02:53  -4.70  -3.85  -609.188869    2      1      
iter:   7  22:05:34  -4.95  -3.76  -609.188988    2      1      
iter:   8  22:08:15  -5.12  -3.93  -609.188890    2      1      
iter:   9  22:10:56  -5.37  -3.93  -609.189573    2      1      
iter:  10  22:13:37  -5.57  -3.74  -609.188581    2      1      
iter:  11  22:16:19  -5.68  -3.70  -609.189579    2      1      
iter:  12  22:19:00  -5.91  -3.82  -609.188894    2      1      
iter:  13  22:21:40  -6.17  -4.45  -609.188914    2      1      
iter:  14  22:24:16  -6.41  -4.33  -609.188905    2      1      
iter:  15  22:26:36  -6.56  -4.56  -609.188972    2      1      
iter:  16  22:29:19  -6.82  -4.43  -609.188734    2      1      
iter:  17  22:31:59  -7.01  -4.34  -609.188987    2      1      
iter:  18  22:34:38  -7.13  -4.41  -609.188832    2      1      
iter:  19  22:37:17  -7.29  -4.76  -609.188867    2      1      
iter:  20  22:39:54  -7.41  -4.71  -609.188871    2      1      

Converged after 20 iterations.

Dipole moment: (-55.739065, -34.820850, -0.502143) |e|*Ang

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

Kinetic:       +575.214945
Potential:     -664.589392
External:        +0.000000
XC:            -546.066565
Entropy (-ST):   -1.748375
Local:          +27.126329
--------------------------
Free energy:   -610.063059
Extrapolated:  -609.188871

Fermi level: -5.63296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.67892    0.13620
  0   310     -5.65786    0.12487
  0   311     -5.65595    0.12383
  0   312     -5.62264    0.10538

  1   309     -5.81324    0.38155
  1   310     -5.78930    0.36749
  1   311     -5.77582    0.35853
  1   312     -5.72766    0.32023



Forces in eV/Ang:
  0 O     0.00000   -0.00810    0.08645
  1 Re   -0.00000    0.14167   -2.95482
  2 Re    0.00000   -0.02457    1.95902
  3 O     3.38237    0.00174   -0.49222
  4 O    -3.38237    0.00174   -0.49222
  5 O     0.00000   -0.14036    3.49153
  6 O    -0.00000    0.10511   -3.01724
  7 Re    0.00000   -0.04586   -0.25285
  8 Re   -0.00000    0.30145   -0.95111
  9 O     3.43538   -0.05726   -0.16528
 10 O    -3.43538   -0.05726   -0.16528
 11 O    -0.00000    0.20270    2.72587
 12 O     0.00000   -0.00893   -0.01542
 13 Re    0.00000   -0.14147   -0.06764
 14 Re    0.00000   -0.02942   -0.01077
 15 O    -0.00699    0.00896    0.00416
 16 O     0.00699    0.00896    0.00416
 17 O     0.00000   -0.37263    0.23082
 18 O     0.00000   -0.01536    0.04188
 19 Re    0.00000   -0.07108    0.13466
 20 Re   -0.00000    1.27431    0.71444
 21 O     0.15961    0.15658    0.08853
 22 O    -0.15961    0.15658    0.08853
 23 O     0.00000   -0.07072   -0.09161
 24 O    -0.00000    0.02077    0.11095
 25 Re   -0.00000    0.01130   -2.99363
 26 Re    0.00000   -0.00395    2.05860
 27 O     3.38625   -0.04313   -0.45324
 28 O    -3.38625   -0.04313   -0.45324
 29 O    -0.00000    0.07850    3.50756
 30 O     0.00000   -0.02830   -3.06728
 31 Re    0.00000   -0.04613   -0.22433
 32 Re    0.00000   -0.23450   -1.11784
 33 O     3.57128   -0.04354   -0.26088
 34 O    -3.57128   -0.04354   -0.26088
 35 O     0.00000   -0.05128    2.93856
 36 O     0.00000   -0.04086    0.04803
 37 Re   -0.00000    0.45596    0.25905
 38 Re    0.00000   -0.02987    0.02312
 39 O    -0.00263   -0.02268   -0.02195
 40 O     0.00263   -0.02268   -0.02195
 41 O    -0.00000    0.10189   -1.01934
 42 O    -0.00000    0.04230   -0.09000
 43 Re    0.00000   -0.13688    0.02590
 44 Re    0.00000   -0.79549   -2.59249
 45 O     0.49757   -0.27603   -0.10101
 46 O    -0.49757   -0.27603   -0.10101
 47 O     0.00000   -0.00170   -0.00561
 48 O     0.00000   -0.01586    0.14073
 49 Re    0.00000   -0.12289   -2.95136
 50 Re   -0.00000    0.02572    1.95305
 51 O     3.38284    0.04249   -0.45296
 52 O    -3.38284    0.04249   -0.45296
 53 O    -0.00000    0.00428    3.47719
 54 O     0.00000   -0.07151   -3.01308
 55 Re   -0.00000    0.07652   -0.17379
 56 Re   -0.00000    0.01118   -0.33449
 57 O     3.42005    0.08840   -0.14492
 58 O    -3.42005    0.08840   -0.14492
 59 O     0.00000   -0.10854    2.65365
 60 O    -0.00000    0.05655   -0.17625
 61 Re    0.00000   -0.19619    0.09421
 62 Re    0.00000    0.01092    0.02333
 63 O    -0.00434    0.00284   -0.03588
 64 O     0.00434    0.00284   -0.03588
 65 O    -0.00000    0.18016    0.17792
 66 O     0.00000    0.00451   -0.02433
 67 Re   -0.00000    0.16658    0.01260
 68 Re    0.00000   -0.53064    0.48354
 69 O     0.38109   -0.08396    0.39526
 70 O    -0.38109   -0.08396    0.39526
 71 O    -0.00000    0.04415   -0.12568
 72 N    -0.00000    1.26309    0.15928
 73 N     0.00000   -0.25286   -0.35727
 74 O     0.00000   -0.25508   -0.72384
 75 O     0.00000   -0.13229    1.80889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.724820   24.561524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.980541   24.939323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.777903   26.102836    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.545686   25.447406    ( 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  22:45:52  -2.82   +inf  -609.153415    2      1      
iter:   2  22:48:31  -3.43  -3.14  -609.282627    3      1      
iter:   3  22:51:11  -3.74  -2.43  -609.162358    2      1      
iter:   4  22:53:51  -4.09  -3.02  -609.149239    2      1      
iter:   5  22:56:31  -4.31  -3.68  -609.148644    2      1      
iter:   6  22:59:11  -4.38  -3.87  -609.148425    2      1      
iter:   7  23:01:52  -4.77  -3.92  -609.148328    2      1      
iter:   8  23:04:33  -5.01  -4.05  -609.148548    2      1      
iter:   9  23:07:14  -5.10  -3.44  -609.153186    2      1      
iter:  10  23:09:56  -5.22  -3.26  -609.148282    2      1      
iter:  11  23:12:36  -5.48  -3.70  -609.148239    2      1      
iter:  12  23:15:15  -5.85  -4.40  -609.148226    2      1      
iter:  13  23:17:55  -6.14  -4.44  -609.148260    2      1      
iter:  14  23:20:34  -6.22  -4.37  -609.148173    2      1      
iter:  15  23:23:14  -6.59  -4.42  -609.148503    2      1      
iter:  16  23:25:55  -6.59  -4.11  -609.148016    2      1      
iter:  17  23:28:35  -6.72  -4.13  -609.148229    2      1      
iter:  18  23:31:16  -7.04  -4.68  -609.148188    2      1      
iter:  19  23:33:55  -7.10  -4.81  -609.148195    2      1      
iter:  20  23:36:34  -7.45  -4.94  -609.148167    2      1      

Converged after 20 iterations.

Dipole moment: (-55.739019, -34.818648, -0.507906) |e|*Ang

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

Kinetic:       +575.425517
Potential:     -664.681760
External:        +0.000000
XC:            -546.141955
Entropy (-ST):   -1.748173
Local:          +27.124118
--------------------------
Free energy:   -610.022253
Extrapolated:  -609.148167

Fermi level: -5.63837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.68509    0.13660
  0   310     -5.66340    0.12494
  0   311     -5.66130    0.12379
  0   312     -5.62786    0.10527

  1   309     -5.81867    0.38156
  1   310     -5.79429    0.36721
  1   311     -5.78135    0.35861
  1   312     -5.73350    0.32061



Forces in eV/Ang:
  0 O     0.00000   -0.00798    0.08600
  1 Re   -0.00000    0.14200   -2.95480
  2 Re    0.00000   -0.02471    1.95810
  3 O     3.38228    0.00181   -0.49213
  4 O    -3.38228    0.00181   -0.49213
  5 O     0.00000   -0.14011    3.49149
  6 O    -0.00000    0.10502   -3.01724
  7 Re    0.00000   -0.04552   -0.25275
  8 Re   -0.00000    0.30194   -0.95162
  9 O     3.43573   -0.05710   -0.16480
 10 O    -3.43573   -0.05710   -0.16480
 11 O    -0.00000    0.20273    2.72624
 12 O     0.00000   -0.00832   -0.01257
 13 Re    0.00000   -0.14582   -0.06755
 14 Re    0.00000   -0.02896   -0.01007
 15 O    -0.00724    0.00879    0.00441
 16 O     0.00724    0.00879    0.00441
 17 O     0.00000   -0.37848    0.23475
 18 O     0.00000   -0.01576    0.04104
 19 Re    0.00000   -0.07233    0.13454
 20 Re   -0.00000    1.30946    0.67241
 21 O     0.15635    0.15871    0.09252
 22 O    -0.15635    0.15871    0.09252
 23 O     0.00000   -0.06756   -0.09347
 24 O    -0.00000    0.02086    0.11081
 25 Re   -0.00000    0.01061   -2.99354
 26 Re    0.00000   -0.00386    2.05792
 27 O     3.38613   -0.04313   -0.45317
 28 O    -3.38613   -0.04313   -0.45317
 29 O    -0.00000    0.07875    3.50666
 30 O     0.00000   -0.02803   -3.06743
 31 Re    0.00000   -0.04630   -0.22386
 32 Re    0.00000   -0.23611   -1.11740
 33 O     3.57248   -0.04359   -0.26045
 34 O    -3.57248   -0.04359   -0.26045
 35 O     0.00000   -0.05125    2.93783
 36 O     0.00000   -0.04188    0.05110
 37 Re   -0.00000    0.45727    0.25802
 38 Re    0.00000   -0.03043    0.02235
 39 O    -0.00258   -0.02249   -0.02166
 40 O     0.00258   -0.02249   -0.02166
 41 O    -0.00000    0.08642   -0.99297
 42 O    -0.00000    0.04246   -0.08820
 43 Re    0.00000   -0.14153    0.03212
 44 Re    0.00000   -0.78647   -2.65632
 45 O     0.50207   -0.27677   -0.11186
 46 O    -0.50207   -0.27677   -0.11186
 47 O     0.00000    0.00001   -0.00557
 48 O     0.00000   -0.01594    0.14069
 49 Re    0.00000   -0.12274   -2.95151
 50 Re   -0.00000    0.02574    1.95231
 51 O     3.38277    0.04241   -0.45287
 52 O    -3.38277    0.04241   -0.45287
 53 O    -0.00000    0.00429    3.47718
 54 O     0.00000   -0.07171   -3.01355
 55 Re   -0.00000    0.07648   -0.17353
 56 Re   -0.00000    0.01152   -0.33321
 57 O     3.41956    0.08849   -0.14430
 58 O    -3.41956    0.08849   -0.14430
 59 O     0.00000   -0.10862    2.65317
 60 O    -0.00000    0.05532   -0.17735
 61 Re    0.00000   -0.18309    0.08429
 62 Re    0.00000    0.01026    0.02351
 63 O    -0.00411    0.00270   -0.03460
 64 O     0.00411    0.00270   -0.03460
 65 O    -0.00000    0.18009    0.17688
 66 O     0.00000    0.00389   -0.02325
 67 Re   -0.00000    0.16635    0.01420
 68 Re    0.00000   -0.51850    0.48548
 69 O     0.36923   -0.08891    0.40080
 70 O    -0.36923   -0.08891    0.40080
 71 O    -0.00000    0.04337   -0.12890
 72 N    -0.00000    1.22987    0.20891
 73 N     0.00000   -0.23715   -0.38583
 74 O     0.00000   -0.29745   -0.63875
 75 O     0.00000   -0.11699    1.86350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.723881   24.562488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.982768   24.939029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.780657   26.102095    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.546429   25.446963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:42:33  -4.32   +inf  -609.162874    2      1      
iter:   2  23:45:13  -3.43  -2.95  -609.984317    3      1      
iter:   3  23:47:54  -3.76  -2.04  -609.146633    3      1      
iter:   4  23:50:35  -4.45  -3.56  -609.145715    2      1      
iter:   5  23:53:14  -4.90  -3.74  -609.145641    2      1      
iter:   6  23:55:53  -5.29  -4.46  -609.145564    2      1      
iter:   7  23:58:33  -5.53  -4.59  -609.145648    2      1      
iter:   8  00:01:14  -5.95  -4.35  -609.145489    2      1      
iter:   9  00:03:54  -6.12  -4.60  -609.145528    2      1      
iter:  10  00:06:36  -6.38  -4.74  -609.145542    2      1      
iter:  11  00:09:16  -6.66  -4.55  -609.145449    2      1      
iter:  12  00:11:57  -6.98  -4.74  -609.145481    2      1      
iter:  13  00:14:38  -7.15  -4.92  -609.145531    2      1      
iter:  14  00:17:18  -7.47  -4.88  -609.145489    1      1      

Converged after 14 iterations.

Dipole moment: (-55.739061, -34.818511, -0.507934) |e|*Ang

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

Kinetic:       +575.432276
Potential:     -664.670086
External:        +0.000000
XC:            -546.159015
Entropy (-ST):   -1.748144
Local:          +27.125408
--------------------------
Free energy:   -610.019561
Extrapolated:  -609.145489

Fermi level: -5.63828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.68508    0.13665
  0   310     -5.66333    0.12495
  0   311     -5.66124    0.12381
  0   312     -5.62778    0.10528

  1   309     -5.81861    0.38158
  1   310     -5.79420    0.36721
  1   311     -5.78121    0.35857
  1   312     -5.73347    0.32066



Forces in eV/Ang:
  0 O     0.00000   -0.00790    0.08665
  1 Re   -0.00000    0.14206   -2.95513
  2 Re    0.00000   -0.02474    1.95830
  3 O     3.38199    0.00181   -0.49232
  4 O    -3.38199    0.00181   -0.49232
  5 O     0.00000   -0.14017    3.49036
  6 O    -0.00000    0.10497   -3.01761
  7 Re    0.00000   -0.04545   -0.25350
  8 Re   -0.00000    0.30193   -0.95271
  9 O     3.43576   -0.05704   -0.16508
 10 O    -3.43576   -0.05704   -0.16508
 11 O    -0.00000    0.20275    2.72608
 12 O     0.00000   -0.00834   -0.01248
 13 Re    0.00000   -0.14643   -0.06817
 14 Re    0.00000   -0.02910   -0.01048
 15 O    -0.00726    0.00872    0.00464
 16 O     0.00726    0.00872    0.00464
 17 O     0.00000   -0.37939    0.23226
 18 O     0.00000   -0.01605    0.04104
 19 Re    0.00000   -0.07131    0.13621
 20 Re   -0.00000    1.31036    0.67635
 21 O     0.15589    0.15941    0.09599
 22 O    -0.15589    0.15941    0.09599
 23 O     0.00000   -0.06829   -0.09211
 24 O    -0.00000    0.02084    0.11153
 25 Re   -0.00000    0.01049   -2.99390
 26 Re    0.00000   -0.00387    2.05804
 27 O     3.38585   -0.04316   -0.45334
 28 O    -3.38585   -0.04316   -0.45334
 29 O    -0.00000    0.07873    3.50548
 30 O     0.00000   -0.02795   -3.06768
 31 Re    0.00000   -0.04635   -0.22468
 32 Re    0.00000   -0.23621   -1.11853
 33 O     3.57260   -0.04361   -0.26072
 34 O    -3.57260   -0.04361   -0.26072
 35 O     0.00000   -0.05127    2.93768
 36 O     0.00000   -0.04207    0.05127
 37 Re   -0.00000    0.45688    0.25659
 38 Re    0.00000   -0.03047    0.02156
 39 O    -0.00251   -0.02244   -0.02107
 40 O     0.00251   -0.02244   -0.02107
 41 O    -0.00000    0.08560   -0.99061
 42 O    -0.00000    0.04260   -0.08772
 43 Re    0.00000   -0.14210    0.03289
 44 Re    0.00000   -0.78085   -2.62933
 45 O     0.50235   -0.27571   -0.10914
 46 O    -0.50235   -0.27571   -0.10914
 47 O     0.00000    0.00001   -0.00573
 48 O     0.00000   -0.01598    0.14139
 49 Re    0.00000   -0.12267   -2.95188
 50 Re   -0.00000    0.02577    1.95252
 51 O     3.38251    0.04242   -0.45306
 52 O    -3.38251    0.04242   -0.45306
 53 O    -0.00000    0.00439    3.47590
 54 O     0.00000   -0.07179   -3.01403
 55 Re   -0.00000    0.07648   -0.17430
 56 Re   -0.00000    0.01157   -0.33437
 57 O     3.41959    0.08846   -0.14455
 58 O    -3.41959    0.08846   -0.14455
 59 O     0.00000   -0.10864    2.65292
 60 O    -0.00000    0.05509   -0.17742
 61 Re    0.00000   -0.18135    0.08331
 62 Re    0.00000    0.01044    0.02318
 63 O    -0.00405    0.00271   -0.03415
 64 O     0.00405    0.00271   -0.03415
 65 O    -0.00000    0.18004    0.17679
 66 O     0.00000    0.00402   -0.02327
 67 Re   -0.00000    0.16534    0.01420
 68 Re    0.00000   -0.51653    0.49051
 69 O     0.36886   -0.09015    0.40091
 70 O    -0.36886   -0.09015    0.40091
 71 O    -0.00000    0.04421   -0.12775
 72 N    -0.00000    1.23264    0.14664
 73 N     0.00000   -0.23963   -0.41484
 74 O     0.00000   -0.33919   -0.58554
 75 O     0.00000   -0.10429    1.86986

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.717216   24.563503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.990474   24.940299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.789695   26.102948    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.551298   25.439792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:29:23  -3.09   +inf  -609.137166    3      1      
iter:   2  00:32:03  -3.27  -2.92  -610.003626    3      1      
iter:   3  00:34:43  -3.56  -2.02  -609.119613    3      1      
iter:   4  00:37:23  -4.14  -3.46  -609.119279    2      1      
iter:   5  00:40:03  -4.48  -3.72  -609.118285    2      1      
iter:   6  00:42:44  -4.66  -3.87  -609.117768    2      1      
iter:   7  00:45:25  -4.91  -4.07  -609.117941    2      1      
iter:   8  00:48:06  -5.13  -4.13  -609.118027    2      1      
iter:   9  00:50:46  -5.30  -4.11  -609.118292    2      1      
iter:  10  00:53:07  -5.49  -3.38  -609.118090    2      1      
iter:  11  00:55:44  -5.83  -4.13  -609.117788    2      1      
iter:  12  00:58:25  -6.12  -4.15  -609.117879    2      1      
iter:  13  01:01:06  -6.31  -4.48  -609.117870    2      1      
iter:  14  01:03:48  -6.40  -4.53  -609.117911    2      1      
iter:  15  01:06:28  -6.72  -4.43  -609.117640    2      1      
iter:  16  01:09:11  -6.83  -4.10  -609.117904    2      1      
iter:  17  01:11:51  -7.03  -4.55  -609.117787    2      1      
iter:  18  01:14:29  -7.15  -4.56  -609.117886    2      1      
iter:  19  01:17:06  -7.19  -4.59  -609.117837    2      1      
iter:  20  01:19:44  -7.14  -4.85  -609.117849    2      1      
iter:  21  01:22:22  -7.30  -4.92  -609.117759    2      1      
iter:  22  01:25:01  -7.81  -4.66  -609.117865    2      1      

Converged after 22 iterations.

Dipole moment: (-55.739005, -34.817606, -0.511100) |e|*Ang

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

Kinetic:       +575.430046
Potential:     -664.605108
External:        +0.000000
XC:            -546.191859
Entropy (-ST):   -1.747981
Local:          +27.123047
--------------------------
Free energy:   -609.991855
Extrapolated:  -609.117865

Fermi level: -5.64159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.68871    0.13682
  0   310     -5.66659    0.12493
  0   311     -5.66467    0.12388
  0   312     -5.63120    0.10535

  1   309     -5.82217    0.38172
  1   310     -5.79679    0.36676
  1   311     -5.78451    0.35857
  1   312     -5.73701    0.32087



Forces in eV/Ang:
  0 O     0.00000   -0.00785    0.08654
  1 Re   -0.00000    0.14210   -2.95563
  2 Re    0.00000   -0.02481    1.95628
  3 O     3.38197    0.00186   -0.49276
  4 O    -3.38197    0.00186   -0.49276
  5 O     0.00000   -0.13984    3.48980
  6 O    -0.00000    0.10480   -3.01891
  7 Re    0.00000   -0.04519   -0.25352
  8 Re   -0.00000    0.30191   -0.95292
  9 O     3.43583   -0.05697   -0.16518
 10 O    -3.43583   -0.05697   -0.16518
 11 O    -0.00000    0.20285    2.72622
 12 O     0.00000   -0.00749   -0.01091
 13 Re    0.00000   -0.14902   -0.06794
 14 Re    0.00000   -0.02880   -0.01043
 15 O    -0.00726    0.00861    0.00453
 16 O     0.00726    0.00861    0.00453
 17 O     0.00000   -0.38485    0.23614
 18 O     0.00000   -0.01609    0.03956
 19 Re    0.00000   -0.07196    0.13582
 20 Re   -0.00000    1.33526    0.64818
 21 O     0.15463    0.15954    0.09787
 22 O    -0.15463    0.15954    0.09787
 23 O     0.00000   -0.06618   -0.09342
 24 O    -0.00000    0.02093    0.11164
 25 Re   -0.00000    0.00986   -2.99441
 26 Re    0.00000   -0.00380    2.05628
 27 O     3.38580   -0.04315   -0.45383
 28 O    -3.38580   -0.04315   -0.45383
 29 O    -0.00000    0.07886    3.50416
 30 O     0.00000   -0.02780   -3.06917
 31 Re    0.00000   -0.04648   -0.22426
 32 Re    0.00000   -0.23687   -1.11785
 33 O     3.57318   -0.04364   -0.26088
 34 O    -3.57318   -0.04364   -0.26088
 35 O     0.00000   -0.05119    2.93679
 36 O     0.00000   -0.04331    0.05321
 37 Re   -0.00000    0.45714    0.25419
 38 Re    0.00000   -0.03064    0.02108
 39 O    -0.00239   -0.02237   -0.02120
 40 O     0.00239   -0.02237   -0.02120
 41 O    -0.00000    0.07425   -0.96650
 42 O    -0.00000    0.04278   -0.08612
 43 Re    0.00000   -0.14445    0.03472
 44 Re    0.00000   -0.77707   -2.63498
 45 O     0.50399   -0.27548   -0.11731
 46 O    -0.50399   -0.27548   -0.11731
 47 O     0.00000    0.00120   -0.00608
 48 O     0.00000   -0.01605    0.14155
 49 Re    0.00000   -0.12218   -2.95248
 50 Re   -0.00000    0.02577    1.95064
 51 O     3.38249    0.04236   -0.45351
 52 O    -3.38249    0.04236   -0.45351
 53 O    -0.00000    0.00416    3.47566
 54 O     0.00000   -0.07181   -3.01557
 55 Re   -0.00000    0.07647   -0.17412
 56 Re   -0.00000    0.01185   -0.33327
 57 O     3.41913    0.08855   -0.14461
 58 O    -3.41913    0.08855   -0.14461
 59 O     0.00000   -0.10882    2.65244
 60 O    -0.00000    0.05396   -0.17815
 61 Re    0.00000   -0.17056    0.07535
 62 Re    0.00000    0.00998    0.02320
 63 O    -0.00395    0.00262   -0.03341
 64 O     0.00395    0.00262   -0.03341
 65 O    -0.00000    0.17804    0.17404
 66 O     0.00000    0.00293   -0.02318
 67 Re   -0.00000    0.16473    0.01332
 68 Re    0.00000   -0.50614    0.48919
 69 O     0.35970   -0.09394    0.40428
 70 O    -0.35970   -0.09394    0.40428
 71 O    -0.00000    0.04375   -0.13015
 72 N    -0.00000    1.22432    0.13243
 73 N     0.00000   -0.25149   -0.48062
 74 O     0.00000   -0.35342   -0.48550
 75 O     0.00000   -0.13094    1.84554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.711998   24.563639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    1.993723   24.940089    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.799635   26.103697    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.553292   25.434230    ( 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  01:30:57  -3.28   +inf  -609.120399    3      1      
iter:   2  01:33:37  -3.04  -2.76  -610.947486    3      1      
iter:   3  01:36:17  -3.37  -1.90  -609.100422    3      1      
iter:   4  01:38:58  -4.01  -3.35  -609.097721    2      1      
iter:   5  01:41:38  -4.49  -3.66  -609.097271    2      1      
iter:   6  01:44:20  -4.78  -3.99  -609.096855    2      1      
iter:   7  01:47:00  -5.11  -4.00  -609.096828    2      1      
iter:   8  01:49:41  -5.07  -4.16  -609.096542    2      1      
iter:   9  01:52:22  -5.43  -3.52  -609.097193    2      1      
iter:  10  01:55:01  -5.65  -3.91  -609.096676    2      1      
iter:  11  01:57:41  -5.99  -3.99  -609.096715    2      1      
iter:  12  02:00:20  -6.25  -4.32  -609.096637    2      1      
iter:  13  02:03:01  -6.41  -4.57  -609.096743    2      1      
iter:  14  02:05:41  -6.45  -4.31  -609.096527    2      1      
iter:  15  02:08:23  -6.86  -4.46  -609.096724    2      1      
iter:  16  02:11:02  -6.99  -4.47  -609.096602    2      1      
iter:  17  02:13:41  -7.19  -4.54  -609.096660    2      1      
iter:  18  02:16:20  -7.03  -4.67  -609.096597    2      1      
iter:  19  02:18:58  -7.15  -4.80  -609.096648    2      1      
iter:  20  02:21:36  -7.38  -4.86  -609.096592    1      1      
iter:  21  02:24:14  -7.81  -4.92  -609.096653    2      1      

Converged after 21 iterations.

Dipole moment: (-55.739005, -34.815583, -0.513474) |e|*Ang

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

Kinetic:       +575.490572
Potential:     -664.610820
External:        +0.000000
XC:            -546.224969
Entropy (-ST):   -1.747951
Local:          +27.122540
--------------------------
Free energy:   -609.970629
Extrapolated:  -609.096653

Fermi level: -5.64381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.69108    0.13690
  0   310     -5.66892    0.12499
  0   311     -5.66692    0.12389
  0   312     -5.63342    0.10534

  1   309     -5.82447    0.38176
  1   310     -5.79807    0.36615
  1   311     -5.78677    0.35860
  1   312     -5.73936    0.32099



Forces in eV/Ang:
  0 O     0.00000   -0.00779    0.08651
  1 Re   -0.00000    0.14227   -2.95556
  2 Re    0.00000   -0.02487    1.95673
  3 O     3.38177    0.00189   -0.49270
  4 O    -3.38177    0.00189   -0.49270
  5 O     0.00000   -0.13961    3.49002
  6 O    -0.00000    0.10474   -3.01841
  7 Re    0.00000   -0.04500   -0.25361
  8 Re   -0.00000    0.30190   -0.95348
  9 O     3.43593   -0.05687   -0.16549
 10 O    -3.43593   -0.05687   -0.16549
 11 O    -0.00000    0.20276    2.72645
 12 O     0.00000   -0.00713   -0.01003
 13 Re    0.00000   -0.15034   -0.06724
 14 Re    0.00000   -0.02865   -0.01077
 15 O    -0.00724    0.00859    0.00408
 16 O     0.00724    0.00859    0.00408
 17 O     0.00000   -0.38887    0.23959
 18 O     0.00000   -0.01634    0.03943
 19 Re    0.00000   -0.07183    0.13661
 20 Re   -0.00000    1.34497    0.63782
 21 O     0.15371    0.15904    0.09966
 22 O    -0.15371    0.15904    0.09966
 23 O     0.00000   -0.06532   -0.09428
 24 O    -0.00000    0.02100    0.11184
 25 Re   -0.00000    0.00932   -2.99435
 26 Re    0.00000   -0.00378    2.05687
 27 O     3.38557   -0.04315   -0.45378
 28 O    -3.38557   -0.04315   -0.45378
 29 O    -0.00000    0.07896    3.50379
 30 O     0.00000   -0.02773   -3.06876
 31 Re    0.00000   -0.04653   -0.22410
 32 Re    0.00000   -0.23743   -1.11766
 33 O     3.57351   -0.04367   -0.26122
 34 O    -3.57351   -0.04367   -0.26122
 35 O     0.00000   -0.05114    2.93671
 36 O     0.00000   -0.04400    0.05431
 37 Re   -0.00000    0.45763    0.25275
 38 Re    0.00000   -0.03060    0.02054
 39 O    -0.00216   -0.02234   -0.02157
 40 O     0.00216   -0.02234   -0.02157
 41 O    -0.00000    0.06513   -0.95459
 42 O    -0.00000    0.04306   -0.08500
 43 Re    0.00000   -0.14597    0.03695
 44 Re    0.00000   -0.76134   -2.63504
 45 O     0.50544   -0.27469   -0.12150
 46 O    -0.50544   -0.27469   -0.12150
 47 O     0.00000    0.00175   -0.00633
 48 O     0.00000   -0.01610    0.14172
 49 Re    0.00000   -0.12187   -2.95249
 50 Re   -0.00000    0.02577    1.95120
 51 O     3.38233    0.04234   -0.45346
 52 O    -3.38233    0.04234   -0.45346
 53 O     0.00000    0.00400    3.47587
 54 O     0.00000   -0.07187   -3.01524
 55 Re   -0.00000    0.07643   -0.17413
 56 Re   -0.00000    0.01209   -0.33295
 57 O     3.41887    0.08859   -0.14493
 58 O    -3.41887    0.08859   -0.14493
 59 O     0.00000   -0.10878    2.65239
 60 O    -0.00000    0.05272   -0.17810
 61 Re    0.00000   -0.16312    0.07069
 62 Re    0.00000    0.00964    0.02304
 63 O    -0.00392    0.00252   -0.03337
 64 O     0.00392    0.00252   -0.03337
 65 O    -0.00000    0.17636    0.17352
 66 O     0.00000    0.00260   -0.02256
 67 Re   -0.00000    0.16368    0.01259
 68 Re    0.00000   -0.49936    0.48900
 69 O     0.35367   -0.09710    0.40678
 70 O    -0.35367   -0.09710    0.40678
 71 O    -0.00000    0.04374   -0.13088
 72 N    -0.00000    1.24175    0.05337
 73 N     0.00000   -0.20443   -0.47631
 74 O     0.00000   -0.37806   -0.40258
 75 O     0.00000   -0.13874    1.85859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.697208   24.563199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.005305   24.943436    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.820302   26.110799    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.561729   25.417396    ( 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  02:30:12  -2.42   +inf  -609.052251    3      1      
iter:   2  02:32:50  -3.01  -2.98  -609.338927    3      1      
iter:   3  02:35:30  -3.25  -2.25  -609.195536    3      1      
iter:   4  02:38:09  -3.62  -2.42  -609.046639    3      1      
iter:   5  02:40:50  -3.94  -3.04  -609.033347    3      1      
iter:   6  02:43:30  -4.22  -3.48  -609.032131    2      1      
iter:   7  02:46:12  -4.34  -3.67  -609.031696    2      1      
iter:   8  02:48:52  -4.39  -3.29  -609.031131    2      1      
iter:   9  02:51:34  -4.69  -3.90  -609.030926    2      1      
iter:  10  02:54:15  -5.05  -3.88  -609.031308    2      1      
iter:  11  02:56:56  -5.04  -3.58  -609.031082    2      1      
iter:  12  02:59:35  -5.52  -4.14  -609.030945    2      1      
iter:  13  03:02:15  -5.79  -4.31  -609.030709    2      1      
iter:  14  03:04:55  -6.05  -4.06  -609.031184    2      1      
iter:  15  03:07:35  -6.37  -4.05  -609.030987    2      1      
iter:  16  03:10:16  -6.50  -4.28  -609.030869    2      1      
iter:  17  03:12:57  -6.62  -4.40  -609.030923    2      1      
iter:  18  03:15:38  -6.82  -4.46  -609.030913    2      1      
iter:  19  03:18:20  -6.85  -4.48  -609.030727    1      1      
iter:  20  03:21:01  -7.17  -4.26  -609.030927    2      1      
iter:  21  03:23:42  -7.19  -4.64  -609.030861    2      1      
iter:  22  03:26:20  -7.01  -4.88  -609.030798    2      1      
iter:  23  03:28:58  -7.27  -4.58  -609.030852    2      1      
iter:  24  03:31:36  -7.45  -4.79  -609.030857    2      1      

Converged after 24 iterations.

Dipole moment: (-55.738962, -34.807908, -0.527797) |e|*Ang

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

Kinetic:       +575.108225
Potential:     -664.182815
External:        +0.000000
XC:            -546.205067
Entropy (-ST):   -1.748162
Local:          +27.122881
--------------------------
Free energy:   -609.904938
Extrapolated:  -609.030857

Fermi level: -5.65716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70491    0.13714
  0   310     -5.68254    0.12514
  0   311     -5.68032    0.12392
  0   312     -5.64671    0.10531

  1   309     -5.83806    0.38188
  1   310     -5.80819    0.36405
  1   311     -5.80057    0.35891
  1   312     -5.75309    0.32132



Forces in eV/Ang:
  0 O     0.00000   -0.00745    0.08615
  1 Re   -0.00000    0.14295   -2.95553
  2 Re    0.00000   -0.02500    1.95597
  3 O     3.38158    0.00198   -0.49272
  4 O    -3.38158    0.00198   -0.49272
  5 O     0.00000   -0.13904    3.49032
  6 O    -0.00000    0.10460   -3.01848
  7 Re    0.00000   -0.04443   -0.25364
  8 Re   -0.00000    0.30192   -0.95533
  9 O     3.43671   -0.05658   -0.16533
 10 O    -3.43671   -0.05658   -0.16533
 11 O    -0.00000    0.20278    2.72692
 12 O     0.00000   -0.00561   -0.00619
 13 Re    0.00000   -0.15485   -0.06491
 14 Re    0.00000   -0.02799   -0.01093
 15 O    -0.00734    0.00854    0.00443
 16 O     0.00734    0.00854    0.00443
 17 O     0.00000   -0.39900    0.25199
 18 O     0.00000   -0.01698    0.03882
 19 Re    0.00000   -0.07276    0.13952
 20 Re   -0.00000    1.37977    0.59331
 21 O     0.14910    0.15901    0.10568
 22 O    -0.14910    0.15901    0.10568
 23 O     0.00000   -0.06047   -0.10129
 24 O    -0.00000    0.02119    0.11213
 25 Re   -0.00000    0.00765   -2.99431
 26 Re    0.00000   -0.00371    2.05649
 27 O     3.38533   -0.04317   -0.45385
 28 O    -3.38533   -0.04317   -0.45385
 29 O    -0.00000    0.07936    3.50221
 30 O     0.00000   -0.02738   -3.06894
 31 Re    0.00000   -0.04685   -0.22367
 32 Re    0.00000   -0.23916   -1.11706
 33 O     3.57511   -0.04375   -0.26121
 34 O    -3.57511   -0.04375   -0.26121
 35 O     0.00000   -0.05101    2.93540
 36 O     0.00000   -0.04573    0.05769
 37 Re   -0.00000    0.45759    0.24671
 38 Re    0.00000   -0.03086    0.01894
 39 O    -0.00201   -0.02225   -0.02070
 40 O     0.00201   -0.02225   -0.02070
 41 O    -0.00000    0.03732   -0.90508
 42 O    -0.00000    0.04319   -0.08159
 43 Re    0.00000   -0.15155    0.04940
 44 Re    0.00000   -0.73673   -2.65177
 45 O     0.50635   -0.27665   -0.13717
 46 O    -0.50635   -0.27665   -0.13717
 47 O    -0.00000    0.00371   -0.00932
 48 O     0.00000   -0.01636    0.14206
 49 Re    0.00000   -0.12109   -2.95277
 50 Re   -0.00000    0.02577    1.95078
 51 O     3.38222    0.04226   -0.45352
 52 O    -3.38222    0.04226   -0.45352
 53 O     0.00000    0.00356    3.47582
 54 O     0.00000   -0.07227   -3.01587
 55 Re   -0.00000    0.07639   -0.17405
 56 Re   -0.00000    0.01279   -0.33237
 57 O     3.41863    0.08865   -0.14479
 58 O    -3.41863    0.08865   -0.14479
 59 O     0.00000   -0.10881    2.65161
 60 O    -0.00000    0.04906   -0.17872
 61 Re    0.00000   -0.13845    0.05536
 62 Re    0.00000    0.00844    0.02298
 63 O    -0.00389    0.00224   -0.03124
 64 O     0.00389    0.00224   -0.03124
 65 O    -0.00000    0.17223    0.17112
 66 O     0.00000    0.00151   -0.02053
 67 Re   -0.00000    0.16156    0.01534
 68 Re    0.00000   -0.47658    0.48837
 69 O     0.33277   -0.10433    0.41384
 70 O    -0.33277   -0.10433    0.41384
 71 O    -0.00000    0.04281   -0.13647
 72 N    -0.00000    1.32057   -0.00501
 73 N     0.00000   -0.10911   -0.34453
 74 O     0.00000   -0.43998   -0.41241
 75 O     0.00000   -0.29123    1.80002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.700242   24.561512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.004512   24.944620    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.817805   26.112123    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.558561   25.418964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:32  -3.81   +inf  -609.040566    2      1      
iter:   2  03:40:12  -3.86  -3.20  -609.286887    3      1      
iter:   3  03:42:52  -4.10  -2.33  -609.038562    2      1      
iter:   4  03:45:32  -4.57  -3.50  -609.040912    2      1      
iter:   5  03:48:13  -5.02  -3.43  -609.039057    2      1      
iter:   6  03:50:54  -5.16  -3.79  -609.038420    2      1      
iter:   7  03:53:36  -5.56  -4.29  -609.038632    2      1      
iter:   8  03:56:17  -5.79  -4.25  -609.038522    2      1      
iter:   9  03:58:58  -5.77  -4.50  -609.038408    2      1      
iter:  10  04:01:38  -6.24  -4.50  -609.038668    2      1      
iter:  11  04:04:17  -6.32  -4.25  -609.038396    2      1      
iter:  12  04:06:56  -6.53  -4.49  -609.038334    2      1      
iter:  13  04:09:36  -6.90  -4.16  -609.038533    2      1      
iter:  14  04:12:11  -7.05  -4.63  -609.038442    2      1      
iter:  15  04:14:34  -7.16  -4.72  -609.038479    2      1      
iter:  16  04:17:12  -7.32  -5.05  -609.038500    2      1      
iter:  17  04:19:50  -7.69  -5.15  -609.038455    2      1      

Converged after 17 iterations.

Dipole moment: (-55.738994, -34.808122, -0.525448) |e|*Ang

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

Kinetic:       +575.356628
Potential:     -664.408253
External:        +0.000000
XC:            -546.235087
Entropy (-ST):   -1.748192
Local:          +27.122353
--------------------------
Free energy:   -609.912551
Extrapolated:  -609.038455

Fermi level: -5.65483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70263    0.13717
  0   310     -5.68029    0.12518
  0   311     -5.67783    0.12384
  0   312     -5.64416    0.10519

  1   309     -5.83553    0.38178
  1   310     -5.80645    0.36444
  1   311     -5.79822    0.35890
  1   312     -5.75070    0.32128



Forces in eV/Ang:
  0 O     0.00000   -0.00753    0.08612
  1 Re   -0.00000    0.14288   -2.95527
  2 Re    0.00000   -0.02500    1.95714
  3 O     3.38188    0.00196   -0.49250
  4 O    -3.38188    0.00196   -0.49250
  5 O     0.00000   -0.13918    3.49037
  6 O    -0.00000    0.10463   -3.01736
  7 Re    0.00000   -0.04452   -0.25307
  8 Re   -0.00000    0.30195   -0.95477
  9 O     3.43657   -0.05660   -0.16528
 10 O    -3.43657   -0.05660   -0.16528
 11 O    -0.00000    0.20278    2.72726
 12 O     0.00000   -0.00589   -0.00623
 13 Re    0.00000   -0.15424   -0.06423
 14 Re    0.00000   -0.02804   -0.00986
 15 O    -0.00735    0.00853    0.00476
 16 O     0.00735    0.00853    0.00476
 17 O     0.00000   -0.39614    0.25162
 18 O     0.00000   -0.01717    0.03932
 19 Re    0.00000   -0.07251    0.13975
 20 Re   -0.00000    1.36460    0.59799
 21 O     0.14884    0.15986    0.10577
 22 O    -0.14884    0.15986    0.10577
 23 O     0.00000   -0.06146   -0.09927
 24 O    -0.00000    0.02115    0.11195
 25 Re   -0.00000    0.00800   -2.99401
 26 Re    0.00000   -0.00372    2.05754
 27 O     3.38563   -0.04317   -0.45361
 28 O    -3.38563   -0.04317   -0.45361
 29 O    -0.00000    0.07934    3.50271
 30 O     0.00000   -0.02745   -3.06787
 31 Re    0.00000   -0.04677   -0.22316
 32 Re    0.00000   -0.23911   -1.11708
 33 O     3.57478   -0.04372   -0.26113
 34 O    -3.57478   -0.04372   -0.26113
 35 O     0.00000   -0.05102    2.93621
 36 O     0.00000   -0.04517    0.05738
 37 Re   -0.00000    0.45899    0.24888
 38 Re    0.00000   -0.03094    0.01984
 39 O    -0.00216   -0.02226   -0.02063
 40 O     0.00216   -0.02226   -0.02063
 41 O    -0.00000    0.04286   -0.92010
 42 O    -0.00000    0.04304   -0.08216
 43 Re    0.00000   -0.15105    0.04803
 44 Re    0.00000   -0.73528   -2.70193
 45 O     0.50688   -0.27845   -0.13378
 46 O    -0.50688   -0.27845   -0.13378
 47 O    -0.00000    0.00347   -0.00811
 48 O     0.00000   -0.01629    0.14193
 49 Re    0.00000   -0.12136   -2.95243
 50 Re   -0.00000    0.02578    1.95188
 51 O     3.38249    0.04227   -0.45329
 52 O    -3.38249    0.04227   -0.45329
 53 O     0.00000    0.00371    3.47588
 54 O     0.00000   -0.07215   -3.01467
 55 Re   -0.00000    0.07634   -0.17351
 56 Re   -0.00000    0.01273   -0.33229
 57 O     3.41865    0.08860   -0.14477
 58 O    -3.41865    0.08860   -0.14477
 59 O     0.00000   -0.10879    2.65228
 60 O    -0.00000    0.04965   -0.17795
 61 Re    0.00000   -0.14442    0.05937
 62 Re    0.00000    0.00856    0.02371
 63 O    -0.00382    0.00233   -0.03154
 64 O     0.00382    0.00233   -0.03154
 65 O    -0.00000    0.17401    0.17277
 66 O     0.00000    0.00229   -0.02066
 67 Re   -0.00000    0.16205    0.01542
 68 Re    0.00000   -0.48074    0.49103
 69 O     0.33720   -0.10263    0.41275
 70 O    -0.33720   -0.10263    0.41275
 71 O    -0.00000    0.04307   -0.13460
 72 N    -0.00000    1.20055    0.02306
 73 N     0.00000   -0.08668   -0.33822
 74 O     0.00000   -0.40407   -0.48117
 75 O     0.00000   -0.17234    1.89570

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.689927   24.557853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.022994   24.955937    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.828902   26.125603    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.562473   25.403795    ( 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  04:25:46  -2.51   +inf  -609.141002    3      1      
iter:   2  04:28:26  -2.43  -2.44  -615.929683    3      1      
iter:   3  04:31:07  -2.75  -1.59  -609.024524    3      1      
iter:   4  04:33:46  -3.20  -2.68  -609.022515    3      1      
iter:   5  04:36:26  -3.79  -2.69  -608.985232    3      1      
iter:   6  04:39:07  -4.07  -3.36  -608.981770    2      1      
iter:   7  04:41:48  -4.22  -3.55  -608.980803    2      1      
iter:   8  04:44:29  -4.32  -3.69  -608.979991    2      1      
iter:   9  04:47:10  -4.69  -3.44  -608.984825    2      1      
iter:  10  04:49:52  -4.88  -3.21  -608.979600    2      1      
iter:  11  04:52:33  -4.98  -3.71  -608.980418    2      1      
iter:  12  04:55:12  -5.16  -3.49  -608.979156    2      1      
iter:  13  04:57:52  -5.28  -3.91  -608.979460    2      1      
iter:  14  05:00:31  -5.61  -4.27  -608.979345    2      1      
iter:  15  05:03:12  -5.95  -4.39  -608.979610    2      1      
iter:  16  05:05:53  -6.34  -4.22  -608.979271    2      1      
iter:  17  05:08:34  -6.40  -4.03  -608.979542    2      1      
iter:  18  05:11:15  -6.62  -4.41  -608.979542    2      1      
iter:  19  05:13:56  -6.73  -4.29  -608.979447    2      1      
iter:  20  05:16:37  -6.84  -4.63  -608.979479    2      1      
iter:  21  05:19:15  -7.38  -4.89  -608.979469    2      1      
iter:  22  05:21:53  -7.55  -4.89  -608.979436    2      1      

Converged after 22 iterations.

Dipole moment: (-55.738939, -34.799990, -0.538194) |e|*Ang

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

Kinetic:       +575.337952
Potential:     -664.299471
External:        +0.000000
XC:            -546.263046
Entropy (-ST):   -1.748538
Local:          +27.119398
--------------------------
Free energy:   -609.853705
Extrapolated:  -608.979436

Fermi level: -5.66692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.71523    0.13744
  0   310     -5.69246    0.12522
  0   311     -5.68982    0.12378
  0   312     -5.65597    0.10503

  1   309     -5.84790    0.38193
  1   310     -5.81629    0.36295
  1   311     -5.81109    0.35943
  1   312     -5.76310    0.32155



Forces in eV/Ang:
  0 O     0.00000   -0.00725    0.08552
  1 Re   -0.00000    0.14327   -2.95479
  2 Re    0.00000   -0.02512    1.95455
  3 O     3.38201    0.00205   -0.49274
  4 O    -3.38201    0.00205   -0.49274
  5 O     0.00000   -0.13874    3.49108
  6 O    -0.00000    0.10444   -3.01692
  7 Re    0.00000   -0.04402   -0.25286
  8 Re   -0.00000    0.30171   -0.95609
  9 O     3.43680   -0.05647   -0.16494
 10 O    -3.43680   -0.05647   -0.16494
 11 O    -0.00000    0.20304    2.72743
 12 O     0.00000   -0.00368   -0.00120
 13 Re    0.00000   -0.16061   -0.06280
 14 Re    0.00000   -0.02725   -0.01018
 15 O    -0.00778    0.00833    0.00466
 16 O     0.00778    0.00833    0.00466
 17 O     0.00000   -0.39986    0.26176
 18 O     0.00000   -0.01727    0.03716
 19 Re    0.00000   -0.07335    0.14128
 20 Re   -0.00000    1.38293    0.52873
 21 O     0.14217    0.16445    0.11207
 22 O    -0.14217    0.16445    0.11207
 23 O     0.00000   -0.05573   -0.10652
 24 O    -0.00000    0.02128    0.11184
 25 Re   -0.00000    0.00667   -2.99348
 26 Re    0.00000   -0.00359    2.05510
 27 O     3.38577   -0.04318   -0.45390
 28 O    -3.38577   -0.04318   -0.45390
 29 O    -0.00000    0.07976    3.50195
 30 O     0.00000   -0.02708   -3.06750
 31 Re    0.00000   -0.04698   -0.22230
 32 Re    0.00000   -0.24041   -1.11616
 33 O     3.57592   -0.04373   -0.26100
 34 O    -3.57592   -0.04373   -0.26100
 35 O     0.00000   -0.05087    2.93448
 36 O     0.00000   -0.04662    0.06030
 37 Re   -0.00000    0.45961    0.24337
 38 Re    0.00000   -0.03183    0.01772
 39 O    -0.00254   -0.02225   -0.02077
 40 O     0.00254   -0.02225   -0.02077
 41 O     0.00000    0.02556   -0.87739
 42 O    -0.00000    0.04220   -0.07918
 43 Re    0.00000   -0.15606    0.05702
 44 Re    0.00000   -0.72833   -2.80837
 45 O     0.50402   -0.28839   -0.14652
 46 O    -0.50402   -0.28839   -0.14652
 47 O    -0.00000    0.00642   -0.01032
 48 O     0.00000   -0.01652    0.14200
 49 Re    0.00000   -0.12062   -2.95217
 50 Re   -0.00000    0.02576    1.94949
 51 O     3.38263    0.04217   -0.45357
 52 O    -3.38263    0.04217   -0.45357
 53 O     0.00000    0.00335    3.47660
 54 O     0.00000   -0.07243   -3.01473
 55 Re   -0.00000    0.07609   -0.17314
 56 Re   -0.00000    0.01327   -0.33147
 57 O     3.41814    0.08868   -0.14447
 58 O    -3.41814    0.08868   -0.14447
 59 O     0.00000   -0.10900    2.65131
 60 O    -0.00000    0.04760   -0.17915
 61 Re    0.00000   -0.12450    0.04618
 62 Re    0.00000    0.00770    0.02254
 63 O    -0.00334    0.00232   -0.03019
 64 O     0.00334    0.00232   -0.03019
 65 O    -0.00000    0.17115    0.16771
 66 O     0.00000    0.00056   -0.01983
 67 Re   -0.00000    0.16045    0.01830
 68 Re    0.00000   -0.45755    0.49313
 69 O     0.32026   -0.10763    0.41588
 70 O    -0.32026   -0.10763    0.41588
 71 O    -0.00000    0.04164   -0.14089
 72 N    -0.00000    1.08618    0.21444
 73 N     0.00000   -0.22237   -0.18812
 74 O     0.00000   -0.21922   -0.65127
 75 O     0.00000   -0.04930    1.87673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.685463   24.558637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.025270   24.963417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.831778   26.132431    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.564663   25.400160    ( 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  05:27:51  -3.33   +inf  -609.069993    3      1      
iter:   2  05:30:30  -2.59  -2.51  -614.587245    3      1      
iter:   3  05:33:10  -2.91  -1.63  -608.967908    3      1      
iter:   4  05:35:49  -3.54  -3.11  -608.966787    3      1      
iter:   5  05:38:30  -4.10  -3.20  -608.963078    2      1      
iter:   6  05:41:11  -4.52  -3.56  -608.961440    2      1      
iter:   7  05:43:52  -4.75  -3.87  -608.960556    2      1      
iter:   8  05:46:33  -4.96  -3.96  -608.961241    2      1      
iter:   9  05:49:14  -5.32  -3.75  -608.960330    2      1      
iter:  10  05:51:55  -5.58  -3.87  -608.960535    2      1      
iter:  11  05:54:35  -5.79  -4.36  -608.960362    2      1      
iter:  12  05:57:15  -5.88  -4.14  -608.960433    2      1      
iter:  13  05:59:55  -6.20  -4.22  -608.960417    2      1      
iter:  14  06:02:35  -6.38  -4.57  -608.960512    2      1      
iter:  15  06:05:15  -6.77  -4.43  -608.960309    2      1      
iter:  16  06:07:56  -6.78  -4.27  -608.960475    2      1      
iter:  17  06:10:37  -6.96  -4.67  -608.960441    2      1      
iter:  18  06:13:17  -7.17  -4.79  -608.960473    2      1      
iter:  19  06:15:58  -7.39  -4.71  -608.960465    2      1      
iter:  20  06:18:38  -7.33  -4.86  -608.960495    2      1      
iter:  21  06:21:17  -7.27  -4.71  -608.960296    2      1      
iter:  22  06:23:54  -7.31  -4.16  -608.960470    2      1      
iter:  23  06:26:32  -7.63  -5.11  -608.960457    2      1      

Converged after 23 iterations.

Dipole moment: (-55.738842, -34.801470, -0.537034) |e|*Ang

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

Kinetic:       +575.154645
Potential:     -664.120043
External:        +0.000000
XC:            -546.240503
Entropy (-ST):   -1.748780
Local:          +27.119834
--------------------------
Free energy:   -609.834847
Extrapolated:  -608.960457

Fermi level: -5.66587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.71425    0.13748
  0   310     -5.69143    0.12523
  0   311     -5.68884    0.12381
  0   312     -5.65497    0.10506

  1   309     -5.84723    0.38213
  1   310     -5.81439    0.36237
  1   311     -5.81016    0.35951
  1   312     -5.76215    0.32163



Forces in eV/Ang:
  0 O     0.00000   -0.00716    0.08575
  1 Re   -0.00000    0.14323   -2.95521
  2 Re    0.00000   -0.02512    1.95454
  3 O     3.38173    0.00207   -0.49307
  4 O    -3.38173    0.00207   -0.49307
  5 O     0.00000   -0.13842    3.49000
  6 O    -0.00000    0.10433   -3.01780
  7 Re    0.00000   -0.04387   -0.25349
  8 Re   -0.00000    0.30101   -0.95756
  9 O     3.43696   -0.05638   -0.16497
 10 O    -3.43696   -0.05638   -0.16497
 11 O    -0.00000    0.20307    2.72717
 12 O     0.00000   -0.00247    0.00119
 13 Re    0.00000   -0.16289   -0.06020
 14 Re    0.00000   -0.02712   -0.00984
 15 O    -0.00770    0.00819    0.00480
 16 O     0.00770    0.00819    0.00480
 17 O     0.00000   -0.40073    0.26723
 18 O     0.00000   -0.01733    0.03600
 19 Re    0.00000   -0.07354    0.14235
 20 Re   -0.00000    1.37532    0.49946
 21 O     0.13958    0.16555    0.11610
 22 O    -0.13958    0.16555    0.11610
 23 O     0.00000   -0.05480   -0.10504
 24 O    -0.00000    0.02133    0.11229
 25 Re   -0.00000    0.00607   -2.99393
 26 Re    0.00000   -0.00359    2.05525
 27 O     3.38547   -0.04319   -0.45423
 28 O    -3.38547   -0.04319   -0.45423
 29 O    -0.00000    0.07984    3.50031
 30 O     0.00000   -0.02696   -3.06836
 31 Re    0.00000   -0.04706   -0.22276
 32 Re    0.00000   -0.24047   -1.11666
 33 O     3.57618   -0.04371   -0.26110
 34 O    -3.57618   -0.04371   -0.26110
 35 O     0.00000   -0.05080    2.93377
 36 O     0.00000   -0.04750    0.06162
 37 Re   -0.00000    0.46007    0.23824
 38 Re    0.00000   -0.03198    0.01729
 39 O    -0.00287   -0.02198   -0.02038
 40 O     0.00287   -0.02198   -0.02038
 41 O     0.00000    0.01983   -0.85735
 42 O    -0.00000    0.04153   -0.07818
 43 Re    0.00000   -0.15711    0.05785
 44 Re    0.00000   -0.73856   -2.77618
 45 O     0.50201   -0.29275   -0.14652
 46 O    -0.50201   -0.29275   -0.14652
 47 O    -0.00000    0.00701   -0.01030
 48 O     0.00000   -0.01656    0.14239
 49 Re    0.00000   -0.12007   -2.95263
 50 Re   -0.00000    0.02577    1.94958
 51 O     3.38237    0.04216   -0.45389
 52 O    -3.38237    0.04216   -0.45389
 53 O     0.00000    0.00311    3.47572
 54 O     0.00000   -0.07252   -3.01578
 55 Re   -0.00000    0.07605   -0.17365
 56 Re   -0.00000    0.01363   -0.33193
 57 O     3.41801    0.08865   -0.14452
 58 O    -3.41801    0.08865   -0.14452
 59 O     0.00000   -0.10902    2.65073
 60 O    -0.00000    0.04680   -0.17926
 61 Re    0.00000   -0.11652    0.04137
 62 Re    0.00000    0.00742    0.02232
 63 O    -0.00332    0.00219   -0.02946
 64 O     0.00332    0.00219   -0.02946
 65 O    -0.00000    0.16885    0.16477
 66 O     0.00000    0.00008   -0.01984
 67 Re   -0.00000    0.15965    0.01776
 68 Re    0.00000   -0.44747    0.49477
 69 O     0.31406   -0.10966    0.41661
 70 O    -0.31406   -0.10966    0.41661
 71 O    -0.00000    0.04267   -0.14048
 72 N    -0.00000    1.11917    0.27130
 73 N     0.00000   -0.33972   -0.31436
 74 O     0.00000   -0.22449   -0.55528
 75 O     0.00000   -0.05486    1.81706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.682361   24.565823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.014455   24.975177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.825418   26.144326    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.568783   25.404132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:30  -2.86   +inf  -609.187859    3      1      
iter:   2  06:35:10  -2.37  -2.39  -617.708298    35     1      
iter:   3  06:37:50  -2.62  -1.54  -609.117158    4      1      
iter:   4  06:40:30  -3.17  -2.43  -608.994511    3      1      
iter:   5  06:43:10  -3.95  -2.79  -608.970737    2      1      
iter:   6  06:45:52  -4.31  -3.11  -608.964420    2      1      
iter:   7  06:48:32  -4.47  -3.27  -608.960136    2      1      
iter:   8  06:51:14  -4.54  -3.64  -608.958627    2      1      
iter:   9  06:53:56  -5.01  -3.51  -608.960224    2      1      
iter:  10  06:56:36  -5.11  -3.53  -608.958415    2      1      
iter:  11  06:59:16  -5.23  -3.86  -608.958187    2      1      
iter:  12  07:01:55  -5.39  -3.83  -608.958226    2      1      
iter:  13  07:04:35  -5.72  -3.98  -608.958208    2      1      
iter:  14  07:07:16  -5.94  -4.27  -608.958110    2      1      
iter:  15  07:09:56  -5.93  -4.22  -608.958290    1      1      
iter:  16  07:12:38  -6.33  -4.57  -608.958319    2      1      
iter:  17  07:15:19  -6.64  -4.52  -608.958226    2      1      
iter:  18  07:18:00  -6.75  -4.61  -608.958351    2      1      
iter:  19  07:20:41  -6.90  -4.57  -608.958332    2      1      
iter:  20  07:23:22  -7.17  -4.77  -608.958293    2      1      
iter:  21  07:26:01  -7.37  -4.98  -608.958296    2      1      
iter:  22  07:28:42  -7.49  -4.90  -608.958358    2      1      

Converged after 22 iterations.

Dipole moment: (-55.738781, -34.807373, -0.530591) |e|*Ang

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

Kinetic:       +574.100020
Potential:     -663.292539
External:        +0.000000
XC:            -546.011997
Entropy (-ST):   -1.749491
Local:          +27.120903
--------------------------
Free energy:   -609.833103
Extrapolated:  -608.958358

Fermi level: -5.65990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70809    0.13738
  0   310     -5.68534    0.12517
  0   311     -5.68285    0.12380
  0   312     -5.64905    0.10509

  1   309     -5.84166    0.38235
  1   310     -5.80824    0.36226
  1   311     -5.80388    0.35930
  1   312     -5.75618    0.32164



Forces in eV/Ang:
  0 O     0.00000   -0.00713    0.08549
  1 Re   -0.00000    0.14268   -2.95459
  2 Re    0.00000   -0.02515    1.95350
  3 O     3.38187    0.00208   -0.49304
  4 O    -3.38187    0.00208   -0.49304
  5 O     0.00000   -0.13787    3.49052
  6 O    -0.00000    0.10429   -3.01684
  7 Re    0.00000   -0.04378   -0.25305
  8 Re   -0.00000    0.29975   -0.95847
  9 O     3.43705   -0.05638   -0.16474
 10 O    -3.43705   -0.05638   -0.16474
 11 O    -0.00000    0.20310    2.72674
 12 O     0.00000   -0.00112    0.00320
 13 Re    0.00000   -0.16324   -0.05536
 14 Re    0.00000   -0.02723   -0.01087
 15 O    -0.00746    0.00816    0.00424
 16 O     0.00746    0.00816    0.00424
 17 O     0.00000   -0.39953    0.28010
 18 O     0.00000   -0.01741    0.03425
 19 Re    0.00000   -0.07314    0.14218
 20 Re   -0.00000    1.35385    0.46913
 21 O     0.13890    0.16475    0.11793
 22 O    -0.13890    0.16475    0.11793
 23 O     0.00000   -0.05569   -0.10272
 24 O    -0.00000    0.02131    0.11223
 25 Re   -0.00000    0.00571   -2.99331
 26 Re    0.00000   -0.00356    2.05420
 27 O     3.38567   -0.04319   -0.45421
 28 O    -3.38567   -0.04319   -0.45421
 29 O    -0.00000    0.07967    3.50079
 30 O     0.00000   -0.02692   -3.06745
 31 Re    0.00000   -0.04721   -0.22239
 32 Re    0.00000   -0.23981   -1.11668
 33 O     3.57581   -0.04367   -0.26092
 34 O    -3.57581   -0.04367   -0.26092
 35 O     0.00000   -0.05082    2.93306
 36 O     0.00000   -0.04906    0.06247
 37 Re   -0.00000    0.46036    0.22931
 38 Re    0.00000   -0.03196    0.01663
 39 O    -0.00336   -0.02212   -0.02083
 40 O     0.00336   -0.02212   -0.02083
 41 O     0.00000    0.01771   -0.83167
 42 O    -0.00000    0.04130   -0.07880
 43 Re    0.00000   -0.15670    0.05636
 44 Re    0.00000   -0.77790   -2.56989
 45 O     0.49638   -0.29366   -0.13688
 46 O    -0.49638   -0.29366   -0.13688
 47 O    -0.00000    0.00747   -0.01113
 48 O     0.00000   -0.01652    0.14198
 49 Re    0.00000   -0.11926   -2.95201
 50 Re   -0.00000    0.02578    1.94855
 51 O     3.38254    0.04216   -0.45388
 52 O    -3.38254    0.04216   -0.45388
 53 O     0.00000    0.00288    3.47679
 54 O     0.00000   -0.07262   -3.01484
 55 Re   -0.00000    0.07619   -0.17331
 56 Re   -0.00000    0.01408   -0.33264
 57 O     3.41782    0.08867   -0.14429
 58 O    -3.41782    0.08867   -0.14429
 59 O     0.00000   -0.10907    2.64995
 60 O    -0.00000    0.04608   -0.17886
 61 Re    0.00000   -0.11227    0.04063
 62 Re    0.00000    0.00752    0.02116
 63 O    -0.00348    0.00239   -0.02988
 64 O     0.00348    0.00239   -0.02988
 65 O    -0.00000    0.16589    0.16036
 66 O     0.00000   -0.00049   -0.02051
 67 Re   -0.00000    0.15850    0.01592
 68 Re    0.00000   -0.44695    0.49334
 69 O     0.31182   -0.11052    0.41648
 70 O    -0.31182   -0.11052    0.41648
 71 O    -0.00000    0.04331   -0.13896
 72 N    -0.00000    1.23524    0.28023
 73 N     0.00000   -0.17359   -0.35689
 74 O     0.00000   -0.30344   -0.54759
 75 O     0.00000   -0.22107    1.63798

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.683578   24.568453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.016971   24.975533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.825164   26.143282    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.568327   25.403386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:23  -3.89   +inf  -609.048747    3      1      
iter:   2  07:40:03  -2.63  -2.52  -613.951147    4      1      
iter:   3  07:42:42  -2.91  -1.69  -608.990726    3      1      
iter:   4  07:45:23  -3.49  -2.75  -608.964276    3      1      
iter:   5  07:48:04  -4.19  -3.19  -608.959505    2      1      
iter:   6  07:50:45  -4.58  -3.81  -608.959239    2      1      
iter:   7  07:53:26  -4.98  -3.96  -608.959403    2      1      
iter:   8  07:56:07  -5.20  -4.05  -608.958985    2      1      
iter:   9  07:58:49  -5.49  -3.94  -608.959498    2      1      
iter:  10  08:01:28  -5.53  -3.95  -608.959152    2      1      
iter:  11  08:04:09  -5.83  -4.05  -608.959079    2      1      
iter:  12  08:06:49  -6.00  -4.30  -608.958995    2      1      
iter:  13  08:09:28  -6.10  -4.51  -608.959056    2      1      
iter:  14  08:12:06  -6.20  -4.27  -608.958769    2      1      
iter:  15  08:14:44  -6.69  -4.26  -608.958944    2      1      
iter:  16  08:17:23  -6.80  -4.71  -608.958895    2      1      
iter:  17  08:20:02  -7.01  -4.73  -608.958926    2      1      
iter:  18  08:22:42  -7.07  -4.76  -608.958913    2      1      
iter:  19  08:25:22  -7.34  -4.83  -608.958951    2      1      
iter:  20  08:28:00  -7.55  -4.97  -608.958920    1      1      

Converged after 20 iterations.

Dipole moment: (-55.738777, -34.806343, -0.525702) |e|*Ang

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

Kinetic:       +574.444042
Potential:     -663.551169
External:        +0.000000
XC:            -546.102098
Entropy (-ST):   -1.749762
Local:          +27.125185
--------------------------
Free energy:   -609.833800
Extrapolated:  -608.958920

Fermi level: -5.65490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70330    0.13749
  0   310     -5.68057    0.12529
  0   311     -5.67766    0.12370
  0   312     -5.64373    0.10491

  1   309     -5.83649    0.38226
  1   310     -5.80352    0.36245
  1   311     -5.79887    0.35929
  1   312     -5.75126    0.32171



Forces in eV/Ang:
  0 O     0.00000   -0.00714    0.08535
  1 Re   -0.00000    0.14281   -2.95402
  2 Re    0.00000   -0.02517    1.95737
  3 O     3.38152    0.00208   -0.49214
  4 O    -3.38152    0.00208   -0.49214
  5 O     0.00000   -0.13796    3.49046
  6 O    -0.00000    0.10440   -3.01561
  7 Re    0.00000   -0.04382   -0.25304
  8 Re   -0.00000    0.30003   -0.95842
  9 O     3.43708   -0.05631   -0.16490
 10 O    -3.43708   -0.05631   -0.16490
 11 O    -0.00000    0.20291    2.72727
 12 O     0.00000   -0.00096    0.00456
 13 Re    0.00000   -0.16347   -0.05464
 14 Re    0.00000   -0.02743   -0.00886
 15 O    -0.00757    0.00808    0.00464
 16 O     0.00757    0.00808    0.00464
 17 O     0.00000   -0.40067    0.27825
 18 O     0.00000   -0.01800    0.03479
 19 Re    0.00000   -0.07290    0.13985
 20 Re   -0.00000    1.35813    0.46819
 21 O     0.13844    0.16560    0.11766
 22 O    -0.13844    0.16560    0.11766
 23 O     0.00000   -0.05516   -0.10089
 24 O    -0.00000    0.02131    0.11210
 25 Re   -0.00000    0.00580   -2.99264
 26 Re    0.00000   -0.00359    2.05811
 27 O     3.38528   -0.04320   -0.45328
 28 O    -3.38528   -0.04320   -0.45328
 29 O    -0.00000    0.07968    3.50095
 30 O     0.00000   -0.02700   -3.06636
 31 Re    0.00000   -0.04711   -0.22244
 32 Re    0.00000   -0.23991   -1.11675
 33 O     3.57585   -0.04367   -0.26104
 34 O    -3.57585   -0.04367   -0.26104
 35 O     0.00000   -0.05082    2.93387
 36 O     0.00000   -0.04929    0.06390
 37 Re   -0.00000    0.46006    0.23064
 38 Re    0.00000   -0.03194    0.01850
 39 O    -0.00339   -0.02183   -0.02082
 40 O     0.00339   -0.02183   -0.02082
 41 O     0.00000    0.01948   -0.82867
 42 O    -0.00000    0.04123   -0.07856
 43 Re    0.00000   -0.15783    0.05597
 44 Re    0.00000   -0.79163   -2.54774
 45 O     0.49495   -0.29051   -0.12963
 46 O    -0.49495   -0.29051   -0.12963
 47 O    -0.00000    0.00682   -0.00788
 48 O     0.00000   -0.01653    0.14185
 49 Re    0.00000   -0.11947   -2.95146
 50 Re   -0.00000    0.02584    1.95243
 51 O     3.38218    0.04216   -0.45296
 52 O    -3.38218    0.04216   -0.45296
 53 O     0.00000    0.00300    3.47685
 54 O     0.00000   -0.07260   -3.01368
 55 Re   -0.00000    0.07613   -0.17333
 56 Re   -0.00000    0.01396   -0.33250
 57 O     3.41791    0.08858   -0.14444
 58 O    -3.41791    0.08858   -0.14444
 59 O     0.00000   -0.10891    2.65052
 60 O    -0.00000    0.04601   -0.17804
 61 Re    0.00000   -0.11334    0.04267
 62 Re    0.00000    0.00766    0.02272
 63 O    -0.00349    0.00225   -0.02983
 64 O     0.00349    0.00225   -0.02983
 65 O    -0.00000    0.16725    0.16181
 66 O     0.00000    0.00049   -0.01978
 67 Re   -0.00000    0.15955    0.01389
 68 Re    0.00000   -0.44857    0.49311
 69 O     0.31327   -0.11191    0.41849
 70 O    -0.31327   -0.11191    0.41849
 71 O    -0.00000    0.04290   -0.13748
 72 N    -0.00000    1.11273    0.07470
 73 N     0.00000   -0.19877   -0.44705
 74 O     0.00000   -0.31182   -0.45645
 75 O     0.00000   -0.06345    1.81388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.682877   24.568598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.019454   24.975477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.826431   26.144476    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.568773   25.402985    ( 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  08:33:58  -4.31   +inf  -609.010709    3      1      
iter:   2  08:36:38  -2.93  -2.67  -611.765751    3      1      
iter:   3  08:39:18  -3.18  -1.78  -608.963171    3      1      
iter:   4  08:41:58  -3.86  -3.14  -608.961655    3      1      
iter:   5  08:44:38  -4.56  -3.23  -608.956915    2      1      
iter:   6  08:47:19  -4.94  -3.94  -608.956504    2      1      
iter:   7  08:49:59  -5.30  -4.04  -608.956130    2      1      
iter:   8  08:52:40  -5.49  -4.37  -608.956175    2      1      
iter:   9  08:55:22  -5.84  -4.19  -608.955749    2      1      
iter:  10  08:58:03  -6.08  -4.13  -608.955895    2      1      
iter:  11  09:00:44  -6.33  -4.54  -608.955866    2      1      
iter:  12  09:03:25  -6.52  -4.26  -608.955847    2      1      
iter:  13  09:06:03  -6.62  -4.63  -608.955841    2      1      
iter:  14  09:08:41  -6.77  -4.59  -608.955909    2      1      
iter:  15  09:11:18  -7.14  -4.91  -608.955860    2      1      
iter:  16  09:13:58  -7.29  -4.89  -608.955905    2      1      
iter:  17  09:16:37  -7.52  -5.04  -608.955903    2      1      

Converged after 17 iterations.

Dipole moment: (-55.738786, -34.803389, -0.530732) |e|*Ang

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

Kinetic:       +574.285957
Potential:     -663.414170
External:        +0.000000
XC:            -546.071235
Entropy (-ST):   -1.749788
Local:          +27.118439
--------------------------
Free energy:   -609.830797
Extrapolated:  -608.955903

Fermi level: -5.65940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70775    0.13746
  0   310     -5.68491    0.12521
  0   311     -5.68220    0.12373
  0   312     -5.64831    0.10496

  1   309     -5.84105    0.38229
  1   310     -5.80793    0.36239
  1   311     -5.80340    0.35932
  1   312     -5.75572    0.32168



Forces in eV/Ang:
  0 O     0.00000   -0.00710    0.08614
  1 Re   -0.00000    0.14281   -2.95364
  2 Re    0.00000   -0.02514    1.95823
  3 O     3.38142    0.00207   -0.49151
  4 O    -3.38142    0.00207   -0.49151
  5 O     0.00000   -0.13802    3.49029
  6 O    -0.00000    0.10443   -3.01560
  7 Re    0.00000   -0.04379   -0.25300
  8 Re   -0.00000    0.30000   -0.95813
  9 O     3.43681   -0.05633   -0.16440
 10 O    -3.43681   -0.05633   -0.16440
 11 O    -0.00000    0.20296    2.72657
 12 O     0.00000   -0.00079    0.00403
 13 Re    0.00000   -0.16387   -0.05551
 14 Re    0.00000   -0.02753   -0.00963
 15 O    -0.00780    0.00805    0.00487
 16 O     0.00780    0.00805    0.00487
 17 O     0.00000   -0.40120    0.27787
 18 O     0.00000   -0.01760    0.03407
 19 Re    0.00000   -0.07322    0.14062
 20 Re   -0.00000    1.36069    0.46432
 21 O     0.13796    0.16592    0.11757
 22 O    -0.13796    0.16592    0.11757
 23 O     0.00000   -0.05479   -0.10320
 24 O    -0.00000    0.02126    0.11289
 25 Re   -0.00000    0.00574   -2.99234
 26 Re    0.00000   -0.00362    2.05889
 27 O     3.38518   -0.04322   -0.45265
 28 O    -3.38518   -0.04322   -0.45265
 29 O    -0.00000    0.07970    3.50067
 30 O     0.00000   -0.02693   -3.06631
 31 Re    0.00000   -0.04722   -0.22250
 32 Re    0.00000   -0.23989   -1.11633
 33 O     3.57576   -0.04368   -0.26056
 34 O    -3.57576   -0.04368   -0.26056
 35 O     0.00000   -0.05082    2.93279
 36 O     0.00000   -0.04940    0.06351
 37 Re   -0.00000    0.45974    0.22967
 38 Re    0.00000   -0.03211    0.01760
 39 O    -0.00360   -0.02178   -0.02019
 40 O     0.00360   -0.02178   -0.02019
 41 O     0.00000    0.01890   -0.82455
 42 O    -0.00000    0.04080   -0.07840
 43 Re    0.00000   -0.15748    0.05659
 44 Re    0.00000   -0.78732   -2.55181
 45 O     0.49440   -0.29015   -0.13308
 46 O    -0.49440   -0.29015   -0.13308
 47 O    -0.00000    0.00714   -0.00945
 48 O     0.00000   -0.01651    0.14262
 49 Re    0.00000   -0.11940   -2.95111
 50 Re   -0.00000    0.02584    1.95325
 51 O     3.38209    0.04218   -0.45233
 52 O    -3.38209    0.04218   -0.45233
 53 O     0.00000    0.00300    3.47659
 54 O     0.00000   -0.07274   -3.01374
 55 Re   -0.00000    0.07619   -0.17339
 56 Re   -0.00000    0.01395   -0.33245
 57 O     3.41768    0.08862   -0.14393
 58 O    -3.41768    0.08862   -0.14393
 59 O     0.00000   -0.10895    2.64975
 60 O    -0.00000    0.04597   -0.17870
 61 Re    0.00000   -0.11190    0.04108
 62 Re    0.00000    0.00787    0.02204
 63 O    -0.00349    0.00221   -0.02916
 64 O     0.00349    0.00221   -0.02916
 65 O    -0.00000    0.16701    0.16043
 66 O     0.00000   -0.00004   -0.02007
 67 Re   -0.00000    0.15900    0.01433
 68 Re    0.00000   -0.44543    0.49389
 69 O     0.31260   -0.11264    0.41770
 70 O    -0.31260   -0.11264    0.41770
 71 O    -0.00000    0.04307   -0.13907
 72 N    -0.00000    1.13003    0.10999
 73 N     0.00000   -0.23233   -0.34606
 74 O     0.00000   -0.29082   -0.55647
 75 O     0.00000   -0.08304    1.78596

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.682283   24.569537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.018656   24.976702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.826752   26.146072    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.568562   25.403843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:34  -4.70   +inf  -608.958476    2      1      
iter:   2  09:25:15  -4.41  -3.33  -608.997312    3      1      
iter:   3  09:27:55  -4.48  -2.67  -608.971899    2      1      
iter:   4  09:30:37  -4.97  -2.95  -608.956564    2      1      
iter:   5  09:33:18  -5.61  -3.69  -608.955572    2      1      
iter:   6  09:35:59  -6.11  -4.50  -608.955528    2      1      
iter:   7  09:38:38  -6.47  -4.63  -608.955506    1      1      
iter:   8  09:41:17  -6.63  -4.49  -608.955540    2      1      
iter:   9  09:43:57  -6.99  -4.77  -608.955574    2      1      
iter:  10  09:46:37  -7.31  -5.13  -608.955538    2      1      
iter:  11  09:49:18  -7.45  -4.81  -608.955584    2      1      

Converged after 11 iterations.

Dipole moment: (-55.738777, -34.803382, -0.530781) |e|*Ang

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

Kinetic:       +574.155679
Potential:     -663.312207
External:        +0.000000
XC:            -546.044725
Entropy (-ST):   -1.749884
Local:          +27.120611
--------------------------
Free energy:   -609.830526
Extrapolated:  -608.955584

Fermi level: -5.65978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70815    0.13747
  0   310     -5.68536    0.12524
  0   311     -5.68263    0.12375
  0   312     -5.64873    0.10498

  1   309     -5.84150    0.38232
  1   310     -5.80830    0.36238
  1   311     -5.80371    0.35926
  1   312     -5.75613    0.32170



Forces in eV/Ang:
  0 O     0.00000   -0.00706    0.08621
  1 Re   -0.00000    0.14276   -2.95461
  2 Re    0.00000   -0.02515    1.95620
  3 O     3.38132    0.00208   -0.49210
  4 O    -3.38132    0.00208   -0.49210
  5 O     0.00000   -0.13800    3.48923
  6 O    -0.00000    0.10440   -3.01744
  7 Re    0.00000   -0.04375   -0.25322
  8 Re   -0.00000    0.29985   -0.95866
  9 O     3.43696   -0.05629   -0.16487
 10 O    -3.43696   -0.05629   -0.16487
 11 O    -0.00000    0.20301    2.72713
 12 O     0.00000   -0.00070    0.00473
 13 Re    0.00000   -0.16386   -0.05476
 14 Re    0.00000   -0.02727   -0.00950
 15 O    -0.00761    0.00806    0.00467
 16 O     0.00761    0.00806    0.00467
 17 O     0.00000   -0.40116    0.28039
 18 O     0.00000   -0.01756    0.03413
 19 Re    0.00000   -0.07310    0.14143
 20 Re   -0.00000    1.35905    0.46169
 21 O     0.13797    0.16603    0.11810
 22 O    -0.13797    0.16603    0.11810
 23 O     0.00000   -0.05479   -0.10300
 24 O    -0.00000    0.02129    0.11296
 25 Re   -0.00000    0.00570   -2.99327
 26 Re    0.00000   -0.00359    2.05694
 27 O     3.38509   -0.04322   -0.45324
 28 O    -3.38509   -0.04322   -0.45324
 29 O    -0.00000    0.07968    3.49963
 30 O     0.00000   -0.02694   -3.06817
 31 Re    0.00000   -0.04727   -0.22264
 32 Re    0.00000   -0.23979   -1.11674
 33 O     3.57581   -0.04369   -0.26100
 34 O    -3.57581   -0.04369   -0.26100
 35 O     0.00000   -0.05081    2.93332
 36 O     0.00000   -0.04950    0.06410
 37 Re   -0.00000    0.45946    0.22910
 38 Re    0.00000   -0.03213    0.01806
 39 O    -0.00358   -0.02181   -0.02048
 40 O     0.00358   -0.02181   -0.02048
 41 O     0.00000    0.01880   -0.82028
 42 O    -0.00000    0.04094   -0.07865
 43 Re    0.00000   -0.15786    0.05762
 44 Re    0.00000   -0.79197   -2.52657
 45 O     0.49376   -0.29017   -0.13138
 46 O    -0.49376   -0.29017   -0.13138
 47 O    -0.00000    0.00726   -0.00898
 48 O     0.00000   -0.01657    0.14274
 49 Re    0.00000   -0.11932   -2.95207
 50 Re   -0.00000    0.02583    1.95125
 51 O     3.38200    0.04218   -0.45291
 52 O    -3.38200    0.04218   -0.45291
 53 O     0.00000    0.00303    3.47570
 54 O     0.00000   -0.07270   -3.01558
 55 Re   -0.00000    0.07623   -0.17357
 56 Re   -0.00000    0.01397   -0.33275
 57 O     3.41776    0.08859   -0.14440
 58 O    -3.41776    0.08859   -0.14440
 59 O     0.00000   -0.10900    2.65020
 60 O    -0.00000    0.04585   -0.17828
 61 Re    0.00000   -0.11134    0.04126
 62 Re    0.00000    0.00762    0.02222
 63 O    -0.00354    0.00224   -0.02946
 64 O     0.00354    0.00224   -0.02946
 65 O    -0.00000    0.16686    0.16025
 66 O     0.00000   -0.00009   -0.02000
 67 Re   -0.00000    0.15915    0.01516
 68 Re    0.00000   -0.44557    0.49484
 69 O     0.31228   -0.11297    0.41858
 70 O    -0.31228   -0.11297    0.41858
 71 O    -0.00000    0.04290   -0.13863
 72 N    -0.00000    1.13903    0.09933
 73 N     0.00000   -0.19874   -0.33632
 74 O     0.00000   -0.29763   -0.57190
 75 O     0.00000   -0.10161    1.77699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.683252   24.569381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.013125   24.976320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.823228   26.145757    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.566586   25.407572    ( 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  10:07:07  -3.79   +inf  -608.967395    2      1      
iter:   2  10:09:47  -4.07  -3.33  -609.096418    3      1      
iter:   3  10:12:27  -4.33  -2.47  -608.966452    2      1      
iter:   4  10:15:08  -4.79  -3.80  -608.966712    2      1      
iter:   5  10:17:48  -5.06  -3.76  -608.965728    2      1      
iter:   6  10:20:29  -5.34  -3.86  -608.966047    2      1      
iter:   7  10:23:10  -5.53  -4.28  -608.965900    2      1      
iter:   8  10:25:51  -5.79  -4.48  -608.966044    2      1      
iter:   9  10:28:33  -5.90  -4.29  -608.965930    2      1      
iter:  10  10:31:13  -6.28  -4.75  -608.965974    1      1      
iter:  11  10:33:52  -6.52  -4.71  -608.965922    2      1      
iter:  12  10:36:32  -6.85  -4.76  -608.965912    2      1      
iter:  13  10:39:11  -7.15  -4.91  -608.965924    2      1      
iter:  14  10:41:51  -7.43  -5.08  -608.965890    1      1      

Converged after 14 iterations.

Dipole moment: (-55.738799, -34.805730, -0.529435) |e|*Ang

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

Kinetic:       +574.021625
Potential:     -663.230490
External:        +0.000000
XC:            -546.002101
Entropy (-ST):   -1.749923
Local:          +27.120037
--------------------------
Free energy:   -609.840851
Extrapolated:  -608.965890

Fermi level: -5.65839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70673    0.13746
  0   310     -5.68404    0.12528
  0   311     -5.68113    0.12369
  0   312     -5.64722    0.10492

  1   309     -5.83993    0.38223
  1   310     -5.80724    0.36260
  1   311     -5.80220    0.35918
  1   312     -5.75470    0.32166



Forces in eV/Ang:
  0 O     0.00000   -0.00717    0.08572
  1 Re   -0.00000    0.14270   -2.95417
  2 Re    0.00000   -0.02514    1.95682
  3 O     3.38176    0.00206   -0.49202
  4 O    -3.38176    0.00206   -0.49202
  5 O     0.00000   -0.13793    3.49015
  6 O    -0.00000    0.10444   -3.01596
  7 Re    0.00000   -0.04385   -0.25273
  8 Re   -0.00000    0.29992   -0.95813
  9 O     3.43708   -0.05630   -0.16473
 10 O    -3.43708   -0.05630   -0.16473
 11 O    -0.00000    0.20295    2.72721
 12 O     0.00000   -0.00104    0.00417
 13 Re    0.00000   -0.16274   -0.05397
 14 Re    0.00000   -0.02729   -0.00915
 15 O    -0.00760    0.00812    0.00486
 16 O     0.00760    0.00812    0.00486
 17 O     0.00000   -0.39908    0.28098
 18 O     0.00000   -0.01770    0.03492
 19 Re    0.00000   -0.07315    0.14045
 20 Re   -0.00000    1.34969    0.46693
 21 O     0.13851    0.16519    0.11689
 22 O    -0.13851    0.16519    0.11689
 23 O     0.00000   -0.05554   -0.10264
 24 O    -0.00000    0.02128    0.11239
 25 Re   -0.00000    0.00596   -2.99281
 26 Re    0.00000   -0.00361    2.05751
 27 O     3.38553   -0.04321   -0.45316
 28 O    -3.38553   -0.04321   -0.45316
 29 O    -0.00000    0.07964    3.50081
 30 O     0.00000   -0.02702   -3.06675
 31 Re    0.00000   -0.04722   -0.22226
 32 Re    0.00000   -0.23978   -1.11658
 33 O     3.57570   -0.04368   -0.26084
 34 O    -3.57570   -0.04368   -0.26084
 35 O     0.00000   -0.05085    2.93380
 36 O     0.00000   -0.04905    0.06368
 37 Re   -0.00000    0.45990    0.22990
 38 Re    0.00000   -0.03203    0.01868
 39 O    -0.00360   -0.02189   -0.02047
 40 O     0.00360   -0.02189   -0.02047
 41 O     0.00000    0.02147   -0.82868
 42 O    -0.00000    0.04104   -0.07933
 43 Re    0.00000   -0.15681    0.05734
 44 Re    0.00000   -0.79201   -2.51407
 45 O     0.49514   -0.29043   -0.13023
 46 O    -0.49514   -0.29043   -0.13023
 47 O    -0.00000    0.00662   -0.00935
 48 O     0.00000   -0.01647    0.14213
 49 Re    0.00000   -0.11954   -2.95159
 50 Re   -0.00000    0.02582    1.95185
 51 O     3.38242    0.04218   -0.45284
 52 O    -3.38242    0.04218   -0.45284
 53 O     0.00000    0.00302    3.47655
 54 O     0.00000   -0.07263   -3.01400
 55 Re   -0.00000    0.07627   -0.17312
 56 Re   -0.00000    0.01396   -0.33249
 57 O     3.41792    0.08859   -0.14425
 58 O    -3.41792    0.08859   -0.14425
 59 O     0.00000   -0.10894    2.65055
 60 O    -0.00000    0.04623   -0.17790
 61 Re    0.00000   -0.11494    0.04390
 62 Re    0.00000    0.00761    0.02257
 63 O    -0.00361    0.00231   -0.02969
 64 O     0.00361    0.00231   -0.02969
 65 O    -0.00000    0.16737    0.16188
 66 O     0.00000    0.00051   -0.01989
 67 Re   -0.00000    0.15908    0.01566
 68 Re    0.00000   -0.45095    0.49299
 69 O     0.31480   -0.11146    0.41776
 70 O    -0.31480   -0.11146    0.41776
 71 O    -0.00000    0.04311   -0.13836
 72 N    -0.00000    1.18918    0.15878
 73 N     0.00000   -0.16149   -0.31985
 74 O     0.00000   -0.30512   -0.58572
 75 O     0.00000   -0.17080    1.72380

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.683495   24.567769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.008841   24.974217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.821653   26.143111    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.564508   25.408004    ( 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  10:49:12  -3.94   +inf  -608.978544    3      1      
iter:   2  10:51:53  -3.80  -3.10  -609.220733    3      1      
iter:   3  10:54:34  -4.13  -2.30  -608.974337    2      1      
iter:   4  10:57:16  -4.49  -3.27  -608.972838    2      1      
iter:   5  10:59:55  -4.97  -3.24  -608.970716    2      1      
iter:   6  11:02:36  -5.41  -4.11  -608.970683    2      1      
iter:   7  11:05:16  -5.61  -4.32  -608.970830    2      1      
iter:   8  11:07:55  -5.70  -4.04  -608.970493    2      1      
iter:   9  11:10:36  -6.06  -4.58  -608.970590    2      1      
iter:  10  11:13:16  -6.35  -4.41  -608.970561    2      1      
iter:  11  11:15:58  -6.44  -4.31  -608.970541    2      1      
iter:  12  11:18:39  -6.53  -4.40  -608.970414    2      1      
iter:  13  11:21:20  -6.73  -4.30  -608.970601    2      1      
iter:  14  11:24:02  -7.09  -4.55  -608.970504    2      1      
iter:  15  11:26:43  -7.38  -5.05  -608.970511    1      1      
iter:  16  11:29:22  -7.62  -5.13  -608.970513    2      1      

Converged after 16 iterations.

Dipole moment: (-55.738793, -34.807889, -0.525656) |e|*Ang

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

Kinetic:       +574.223276
Potential:     -663.408246
External:        +0.000000
XC:            -546.033013
Entropy (-ST):   -1.749634
Local:          +27.122287
--------------------------
Free energy:   -609.845330
Extrapolated:  -608.970513

Fermi level: -5.65489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70306    0.13737
  0   310     -5.68040    0.12521
  0   311     -5.67775    0.12376
  0   312     -5.64395    0.10504

  1   309     -5.83651    0.38227
  1   310     -5.80393    0.36273
  1   311     -5.79863    0.35913
  1   312     -5.75113    0.32160



Forces in eV/Ang:
  0 O     0.00000   -0.00716    0.08570
  1 Re   -0.00000    0.14262   -2.95396
  2 Re    0.00000   -0.02511    1.95629
  3 O     3.38150    0.00206   -0.49201
  4 O    -3.38150    0.00206   -0.49201
  5 O     0.00000   -0.13796    3.49046
  6 O    -0.00000    0.10448   -3.01650
  7 Re    0.00000   -0.04388   -0.25312
  8 Re   -0.00000    0.29986   -0.95794
  9 O     3.43704   -0.05633   -0.16466
 10 O    -3.43704   -0.05633   -0.16466
 11 O    -0.00000    0.20298    2.72679
 12 O     0.00000   -0.00149    0.00270
 13 Re    0.00000   -0.16186   -0.05440
 14 Re    0.00000   -0.02757   -0.00993
 15 O    -0.00752    0.00826    0.00462
 16 O     0.00752    0.00826    0.00462
 17 O     0.00000   -0.39851    0.27960
 18 O     0.00000   -0.01768    0.03471
 19 Re    0.00000   -0.07301    0.13999
 20 Re   -0.00000    1.34615    0.47804
 21 O     0.13997    0.16377    0.11553
 22 O    -0.13997    0.16377    0.11553
 23 O     0.00000   -0.05628   -0.10073
 24 O    -0.00000    0.02126    0.11235
 25 Re   -0.00000    0.00608   -2.99258
 26 Re    0.00000   -0.00364    2.05693
 27 O     3.38526   -0.04321   -0.45315
 28 O    -3.38526   -0.04321   -0.45315
 29 O    -0.00000    0.07955    3.50124
 30 O     0.00000   -0.02703   -3.06718
 31 Re    0.00000   -0.04717   -0.22277
 32 Re    0.00000   -0.23963   -1.11660
 33 O     3.57551   -0.04368   -0.26073
 34 O    -3.57551   -0.04368   -0.26073
 35 O     0.00000   -0.05089    2.93362
 36 O     0.00000   -0.04879    0.06240
 37 Re   -0.00000    0.46047    0.23057
 38 Re    0.00000   -0.03186    0.01789
 39 O    -0.00345   -0.02196   -0.02058
 40 O     0.00345   -0.02196   -0.02058
 41 O     0.00000    0.02236   -0.83960
 42 O    -0.00000    0.04140   -0.07963
 43 Re    0.00000   -0.15590    0.05447
 44 Re    0.00000   -0.78656   -2.54179
 45 O     0.49770   -0.29084   -0.13122
 46 O    -0.49770   -0.29084   -0.13122
 47 O    -0.00000    0.00662   -0.00873
 48 O     0.00000   -0.01647    0.14198
 49 Re    0.00000   -0.11957   -2.95134
 50 Re   -0.00000    0.02582    1.95128
 51 O     3.38217    0.04220   -0.45282
 52 O    -3.38217    0.04220   -0.45282
 53 O     0.00000    0.00311    3.47670
 54 O     0.00000   -0.07267   -3.01446
 55 Re   -0.00000    0.07625   -0.17353
 56 Re   -0.00000    0.01393   -0.33250
 57 O     3.41791    0.08861   -0.14416
 58 O    -3.41791    0.08861   -0.14416
 59 O     0.00000   -0.10898    2.65021
 60 O    -0.00000    0.04652   -0.17857
 61 Re    0.00000   -0.11704    0.04433
 62 Re    0.00000    0.00788    0.02201
 63 O    -0.00370    0.00224   -0.02993
 64 O     0.00370    0.00224   -0.02993
 65 O    -0.00000    0.16665    0.16167
 66 O     0.00000    0.00040   -0.02030
 67 Re   -0.00000    0.15916    0.01417
 68 Re    0.00000   -0.45228    0.49064
 69 O     0.31700   -0.11030    0.41753
 70 O    -0.31700   -0.11030    0.41753
 71 O    -0.00000    0.04317   -0.13690
 72 N    -0.00000    1.17377    0.16586
 73 N     0.00000   -0.09882   -0.36812
 74 O     0.00000   -0.32154   -0.52036
 75 O     0.00000   -0.18098    1.73812

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.680195   24.567077    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.009142   24.974156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.822088   26.142928    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.563561   25.403871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:36:24  -4.01   +inf  -608.964596    3      1      
iter:   2  11:39:05  -3.84  -3.13  -609.196581    3      1      
iter:   3  11:41:43  -3.99  -2.34  -608.985366    3      1      
iter:   4  11:44:23  -4.45  -2.77  -608.959658    2      1      
iter:   5  11:47:02  -5.09  -3.55  -608.959839    2      1      
iter:   6  11:49:43  -5.43  -3.94  -608.959403    2      1      
iter:   7  11:52:24  -5.68  -4.39  -608.959491    2      1      
iter:   8  11:55:06  -5.95  -4.34  -608.959489    1      1      
iter:   9  11:57:46  -6.18  -4.52  -608.959338    2      1      
iter:  10  12:00:28  -6.38  -4.54  -608.959501    2      1      
iter:  11  12:03:07  -6.53  -4.43  -608.959316    2      1      
iter:  12  12:05:48  -6.84  -4.70  -608.959348    2      1      
iter:  13  12:08:27  -7.03  -4.94  -608.959409    2      1      
iter:  14  12:11:05  -7.22  -4.72  -608.959363    2      1      
iter:  15  12:13:43  -7.49  -5.15  -608.959371    2      1      

Converged after 15 iterations.

Dipole moment: (-55.738747, -34.805987, -0.524755) |e|*Ang

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

Kinetic:       +574.389771
Potential:     -663.519665
External:        +0.000000
XC:            -546.077779
Entropy (-ST):   -1.749623
Local:          +27.123115
--------------------------
Free energy:   -609.834182
Extrapolated:  -608.959371

Fermi level: -5.65420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70239    0.13738
  0   310     -5.67976    0.12524
  0   311     -5.67716    0.12381
  0   312     -5.64336    0.10510

  1   309     -5.83594    0.38234
  1   310     -5.80258    0.36229
  1   311     -5.79799    0.35917
  1   312     -5.75050    0.32166



Forces in eV/Ang:
  0 O     0.00000   -0.00709    0.08560
  1 Re   -0.00000    0.14279   -2.95439
  2 Re    0.00000   -0.02514    1.95594
  3 O     3.38131    0.00207   -0.49229
  4 O    -3.38131    0.00207   -0.49229
  5 O     0.00000   -0.13783    3.48997
  6 O    -0.00000    0.10440   -3.01735
  7 Re    0.00000   -0.04376   -0.25349
  8 Re   -0.00000    0.29979   -0.95876
  9 O     3.43723   -0.05625   -0.16484
 10 O    -3.43723   -0.05625   -0.16484
 11 O    -0.00000    0.20297    2.72695
 12 O     0.00000   -0.00115    0.00348
 13 Re    0.00000   -0.16253   -0.05393
 14 Re    0.00000   -0.02765   -0.00934
 15 O    -0.00741    0.00826    0.00474
 16 O     0.00741    0.00826    0.00474
 17 O     0.00000   -0.39975    0.27898
 18 O     0.00000   -0.01791    0.03470
 19 Re    0.00000   -0.07277    0.13963
 20 Re   -0.00000    1.34910    0.48144
 21 O     0.13960    0.16360    0.11576
 22 O    -0.13960    0.16360    0.11576
 23 O     0.00000   -0.05520   -0.10101
 24 O    -0.00000    0.02133    0.11240
 25 Re   -0.00000    0.00573   -2.99300
 26 Re    0.00000   -0.00363    2.05670
 27 O     3.38507   -0.04321   -0.45343
 28 O    -3.38507   -0.04321   -0.45343
 29 O    -0.00000    0.07962    3.50047
 30 O     0.00000   -0.02699   -3.06806
 31 Re    0.00000   -0.04718   -0.22302
 32 Re    0.00000   -0.23979   -1.11681
 33 O     3.57581   -0.04369   -0.26095
 34 O    -3.57581   -0.04369   -0.26095
 35 O     0.00000   -0.05084    2.93347
 36 O     0.00000   -0.04892    0.06258
 37 Re   -0.00000    0.45991    0.23043
 38 Re    0.00000   -0.03180    0.01807
 39 O    -0.00322   -0.02190   -0.02036
 40 O     0.00322   -0.02190   -0.02036
 41 O     0.00000    0.01736   -0.83219
 42 O    -0.00000    0.04146   -0.07850
 43 Re    0.00000   -0.15711    0.05489
 44 Re    0.00000   -0.78277   -2.55059
 45 O     0.49787   -0.29121   -0.13385
 46 O    -0.49787   -0.29121   -0.13385
 47 O    -0.00000    0.00708   -0.00839
 48 O     0.00000   -0.01655    0.14205
 49 Re    0.00000   -0.11944   -2.95183
 50 Re   -0.00000    0.02582    1.95099
 51 O     3.38201    0.04218   -0.45311
 52 O    -3.38201    0.04218   -0.45311
 53 O     0.00000    0.00301    3.47611
 54 O     0.00000   -0.07267   -3.01536
 55 Re   -0.00000    0.07619   -0.17384
 56 Re   -0.00000    0.01395   -0.33253
 57 O     3.41796    0.08859   -0.14438
 58 O    -3.41796    0.08859   -0.14438
 59 O     0.00000   -0.10899    2.65021
 60 O    -0.00000    0.04558   -0.17866
 61 Re    0.00000   -0.11208    0.04190
 62 Re    0.00000    0.00778    0.02259
 63 O    -0.00361    0.00215   -0.02951
 64 O     0.00361    0.00215   -0.02951
 65 O    -0.00000    0.16528    0.16169
 66 O     0.00000    0.00018   -0.01985
 67 Re   -0.00000    0.15887    0.01261
 68 Re    0.00000   -0.44644    0.49015
 69 O     0.31383   -0.11176    0.41896
 70 O    -0.31383   -0.11176    0.41896
 71 O    -0.00000    0.04274   -0.13682
 72 N    -0.00000    1.12519    0.08004
 73 N     0.00000   -0.14421   -0.39781
 74 O     0.00000   -0.33633   -0.48514
 75 O     0.00000   -0.10963    1.80184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.665124   24.563923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.012932   24.978255    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.825883   26.147355    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.564976   25.385268    ( 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  12:19:41  -2.70   +inf  -608.912818    2      1      
iter:   2  12:22:20  -3.16  -2.99  -609.524791    3      1      
iter:   3  12:25:02  -3.48  -2.12  -608.910025    3      1      
iter:   4  12:27:35  -3.84  -3.05  -608.909234    2      1      
iter:   5  12:30:01  -4.14  -3.12  -608.905458    3      1      
iter:   6  12:32:40  -4.28  -3.59  -608.904117    2      1      
iter:   7  12:35:19  -4.54  -3.55  -608.904560    2      1      
iter:   8  12:37:59  -4.81  -3.86  -608.904240    2      1      
iter:   9  12:40:40  -4.91  -3.95  -608.903703    2      1      
iter:  10  12:43:21  -5.23  -4.18  -608.903840    2      1      
iter:  11  12:46:02  -5.42  -4.20  -608.904016    2      1      
iter:  12  12:48:43  -5.68  -4.02  -608.903638    2      1      
iter:  13  12:51:24  -5.92  -4.41  -608.904055    2      1      
iter:  14  12:54:03  -6.19  -4.03  -608.903763    2      1      
iter:  15  12:56:43  -6.53  -4.57  -608.903780    2      1      
iter:  16  12:59:24  -6.67  -4.57  -608.903725    2      1      
iter:  17  13:02:04  -6.70  -4.67  -608.903745    2      1      
iter:  18  13:04:44  -6.90  -4.89  -608.903690    2      1      
iter:  19  13:07:24  -7.21  -4.64  -608.903858    2      1      
iter:  20  13:10:05  -7.33  -4.48  -608.903697    2      1      
iter:  21  13:12:46  -7.58  -4.65  -608.903738    2      1      

Converged after 21 iterations.

Dipole moment: (-55.738563, -34.800623, -0.526791) |e|*Ang

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

Kinetic:       +574.614607
Potential:     -663.605561
External:        +0.000000
XC:            -546.160166
Entropy (-ST):   -1.749664
Local:          +27.122214
--------------------------
Free energy:   -609.778570
Extrapolated:  -608.903738

Fermi level: -5.65610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70438    0.13742
  0   310     -5.68193    0.12538
  0   311     -5.67920    0.12389
  0   312     -5.64535    0.10514

  1   309     -5.83828    0.38257
  1   310     -5.80074    0.35976
  1   311     -5.80057    0.35964
  1   312     -5.75261    0.32184



Forces in eV/Ang:
  0 O     0.00000   -0.00685    0.08514
  1 Re   -0.00000    0.14358   -2.95418
  2 Re    0.00000   -0.02526    1.95492
  3 O     3.38139    0.00216   -0.49253
  4 O    -3.38139    0.00216   -0.49253
  5 O     0.00000   -0.13730    3.49015
  6 O    -0.00000    0.10424   -3.01695
  7 Re    0.00000   -0.04321   -0.25322
  8 Re   -0.00000    0.29962   -0.96101
  9 O     3.43780   -0.05600   -0.16481
 10 O    -3.43780   -0.05600   -0.16481
 11 O    -0.00000    0.20300    2.72753
 12 O     0.00000    0.00144    0.00810
 13 Re    0.00000   -0.16534   -0.05139
 14 Re    0.00000   -0.02726   -0.00939
 15 O    -0.00711    0.00832    0.00493
 16 O     0.00711    0.00832    0.00493
 17 O     0.00000   -0.40679    0.28403
 18 O     0.00000   -0.01835    0.03325
 19 Re    0.00000   -0.07348    0.13937
 20 Re   -0.00000    1.36230    0.45423
 21 O     0.13570    0.16288    0.12002
 22 O    -0.13570    0.16288    0.12002
 23 O     0.00000   -0.05023   -0.10518
 24 O    -0.00000    0.02156    0.11260
 25 Re   -0.00000    0.00392   -2.99277
 26 Re    0.00000   -0.00357    2.05606
 27 O     3.38509   -0.04323   -0.45371
 28 O    -3.38509   -0.04323   -0.45371
 29 O    -0.00000    0.08002    3.49886
 30 O     0.00000   -0.02671   -3.06772
 31 Re    0.00000   -0.04745   -0.22227
 32 Re    0.00000   -0.24073   -1.11585
 33 O     3.57696   -0.04377   -0.26105
 34 O    -3.57696   -0.04377   -0.26105
 35 O     0.00000   -0.05069    2.93252
 36 O     0.00000   -0.04994    0.06442
 37 Re   -0.00000    0.45618    0.22377
 38 Re    0.00000   -0.03191    0.01634
 39 O    -0.00343   -0.02182   -0.01974
 40 O     0.00343   -0.02182   -0.01974
 41 O     0.00000   -0.00907   -0.77858
 42 O    -0.00000    0.04100   -0.07521
 43 Re    0.00000   -0.16214    0.06053
 44 Re    0.00000   -0.75534   -2.60357
 45 O     0.49978   -0.29805   -0.15388
 46 O    -0.49978   -0.29805   -0.15388
 47 O    -0.00000    0.00959   -0.00790
 48 O     0.00000   -0.01677    0.14234
 49 Re    0.00000   -0.11859   -2.95191
 50 Re   -0.00000    0.02581    1.95029
 51 O     3.38217    0.04214   -0.45339
 52 O    -3.38217    0.04214   -0.45339
 53 O     0.00000    0.00246    3.47582
 54 O     0.00000   -0.07303   -3.01534
 55 Re   -0.00000    0.07604   -0.17350
 56 Re   -0.00000    0.01430   -0.33194
 57 O     3.41788    0.08861   -0.14454
 58 O    -3.41788    0.08861   -0.14454
 59 O     0.00000   -0.10889    2.64978
 60 O    -0.00000    0.04004   -0.17888
 61 Re    0.00000   -0.08656    0.02813
 62 Re    0.00000    0.00687    0.02235
 63 O    -0.00388    0.00182   -0.02758
 64 O     0.00388    0.00182   -0.02758
 65 O    -0.00000    0.15997    0.15834
 66 O     0.00000   -0.00130   -0.01852
 67 Re   -0.00000    0.15779    0.01069
 68 Re    0.00000   -0.42008    0.48732
 69 O     0.29545   -0.11649    0.42304
 70 O    -0.29545   -0.11649    0.42304
 71 O    -0.00000    0.04147   -0.13858
 72 N    -0.00000    1.03127    0.12853
 73 N     0.00000   -0.14368   -0.47187
 74 O     0.00000   -0.32176   -0.43342
 75 O    -0.00000    0.02658    1.80066

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.653463   24.565688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.019309   24.984863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.830452   26.154724    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.570544   25.370661    ( 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  13:24:28  -2.73   +inf  -608.904209    3      1      
iter:   2  13:27:09  -2.89  -2.72  -610.768042    3      1      
iter:   3  13:29:50  -3.14  -1.86  -608.905407    3      1      
iter:   4  13:32:31  -3.58  -2.68  -608.865844    3      1      
iter:   5  13:35:13  -4.12  -3.12  -608.858461    2      1      
iter:   6  13:37:53  -4.35  -3.53  -608.857992    2      1      
iter:   7  13:40:33  -4.51  -3.70  -608.857069    2      1      
iter:   8  13:43:13  -4.55  -3.69  -608.856876    2      1      
iter:   9  13:45:52  -4.82  -3.91  -608.858020    2      1      
iter:  10  13:48:33  -5.16  -3.66  -608.856823    2      1      
iter:  11  13:51:14  -5.32  -3.81  -608.856844    2      1      
iter:  12  13:53:54  -5.45  -3.77  -608.857316    2      1      
iter:  13  13:56:36  -5.68  -3.85  -608.856753    2      1      
iter:  14  13:59:17  -5.93  -4.20  -608.856885    2      1      
iter:  15  14:01:58  -6.16  -4.28  -608.856954    2      1      
iter:  16  14:04:38  -6.47  -4.27  -608.856777    2      1      
iter:  17  14:07:18  -6.57  -4.53  -608.856845    2      1      
iter:  18  14:09:57  -6.84  -4.41  -608.856964    2      1      
iter:  19  14:12:35  -6.88  -4.31  -608.856768    2      1      
iter:  20  14:15:14  -7.00  -4.41  -608.856880    2      1      
iter:  21  14:17:52  -7.19  -4.65  -608.856845    2      1      
iter:  22  14:20:32  -7.25  -5.12  -608.856810    2      1      
iter:  23  14:23:12  -7.48  -5.02  -608.856820    2      1      

Converged after 23 iterations.

Dipole moment: (-55.738432, -34.794145, -0.530764) |e|*Ang

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

Kinetic:       +574.279314
Potential:     -663.229575
External:        +0.000000
XC:            -546.152498
Entropy (-ST):   -1.750066
Local:          +27.120972
--------------------------
Free energy:   -609.731853
Extrapolated:  -608.856820

Fermi level: -5.65993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.70822    0.13743
  0   310     -5.68601    0.12552
  0   311     -5.68307    0.12391
  0   312     -5.64913    0.10512

  1   309     -5.84258    0.38282
  1   310     -5.80506    0.36009
  1   311     -5.80140    0.35756
  1   312     -5.75660    0.32198



Forces in eV/Ang:
  0 O     0.00000   -0.00656    0.08466
  1 Re   -0.00000    0.14424   -2.95410
  2 Re    0.00000   -0.02538    1.95385
  3 O     3.38158    0.00222   -0.49243
  4 O    -3.38158    0.00222   -0.49243
  5 O     0.00000   -0.13687    3.49013
  6 O    -0.00000    0.10410   -3.01656
  7 Re    0.00000   -0.04273   -0.25263
  8 Re   -0.00000    0.29922   -0.96290
  9 O     3.43813   -0.05582   -0.16443
 10 O    -3.43813   -0.05582   -0.16443
 11 O    -0.00000    0.20314    2.72827
 12 O     0.00000    0.00416    0.01326
 13 Re    0.00000   -0.16836   -0.04892
 14 Re    0.00000   -0.02674   -0.00899
 15 O    -0.00663    0.00821    0.00501
 16 O     0.00663    0.00821    0.00501
 17 O     0.00000   -0.41302    0.28979
 18 O     0.00000   -0.01871    0.03154
 19 Re    0.00000   -0.07310    0.14012
 20 Re   -0.00000    1.37590    0.41902
 21 O     0.13166    0.16415    0.12510
 22 O    -0.13166    0.16415    0.12510
 23 O     0.00000   -0.04561   -0.10968
 24 O    -0.00000    0.02175    0.11275
 25 Re   -0.00000    0.00215   -2.99270
 26 Re    0.00000   -0.00350    2.05529
 27 O     3.38527   -0.04324   -0.45365
 28 O    -3.38527   -0.04324   -0.45365
 29 O    -0.00000    0.08035    3.49726
 30 O     0.00000   -0.02644   -3.06742
 31 Re    0.00000   -0.04776   -0.22125
 32 Re    0.00000   -0.24110   -1.11466
 33 O     3.57786   -0.04383   -0.26094
 34 O    -3.57786   -0.04383   -0.26094
 35 O     0.00000   -0.05050    2.93148
 36 O     0.00000   -0.05135    0.06668
 37 Re   -0.00000    0.45098    0.21511
 38 Re    0.00000   -0.03210    0.01561
 39 O    -0.00379   -0.02173   -0.01932
 40 O     0.00379   -0.02173   -0.01932
 41 O     0.00000   -0.03178   -0.71714
 42 O    -0.00000    0.04018   -0.07215
 43 Re    0.00000   -0.16682    0.06682
 44 Re    0.00000   -0.75089   -2.55122
 45 O     0.49447   -0.30238   -0.16413
 46 O    -0.49447   -0.30238   -0.16413
 47 O    -0.00000    0.01154   -0.00807
 48 O     0.00000   -0.01704    0.14255
 49 Re    0.00000   -0.11752   -2.95209
 50 Re   -0.00000    0.02584    1.94948
 51 O     3.38244    0.04208   -0.45335
 52 O    -3.38244    0.04208   -0.45335
 53 O     0.00000    0.00180    3.47557
 54 O     0.00000   -0.07338   -3.01536
 55 Re   -0.00000    0.07593   -0.17284
 56 Re   -0.00000    0.01464   -0.33188
 57 O     3.41784    0.08859   -0.14441
 58 O    -3.41784    0.08859   -0.14441
 59 O     0.00000   -0.10889    2.64952
 60 O    -0.00000    0.03492   -0.17814
 61 Re    0.00000   -0.06225    0.01649
 62 Re    0.00000    0.00600    0.02213
 63 O    -0.00396    0.00171   -0.02613
 64 O     0.00396    0.00171   -0.02613
 65 O    -0.00000    0.15588    0.15357
 66 O     0.00000   -0.00261   -0.01753
 67 Re   -0.00000    0.15609    0.00949
 68 Re    0.00000   -0.39699    0.48631
 69 O     0.27708   -0.12203    0.42649
 70 O    -0.27708   -0.12203    0.42649
 71 O    -0.00000    0.04028   -0.14038
 72 N    -0.00000    0.97253    0.00105
 73 N     0.00000   -0.15503   -0.40794
 74 O     0.00000   -0.29637   -0.41274
 75 O    -0.00000    0.03899    1.85132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.624707   24.569257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038974   25.002753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.845234   26.174546    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.586039   25.335006    ( 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  14:29:09  -1.91   +inf  -609.085450    4      1      
iter:   2  14:31:50  -2.05  -2.28  -622.002460    37     1      
iter:   3  14:34:30  -2.34  -1.46  -608.927372    4      1      
iter:   4  14:37:12  -2.79  -2.38  -608.822050    3      1      
iter:   5  14:39:51  -3.26  -2.57  -608.768238    3      1      
iter:   6  14:42:19  -3.57  -2.94  -608.754386    2      1      
iter:   7  14:44:49  -3.72  -3.22  -608.750906    2      1      
iter:   8  14:47:30  -3.65  -3.28  -608.757722    2      1      
iter:   9  14:50:11  -4.15  -2.89  -608.747294    2      1      
iter:  10  14:52:52  -4.25  -3.40  -608.746005    2      1      
iter:  11  14:55:33  -4.44  -3.59  -608.746368    2      1      
iter:  12  14:58:12  -4.53  -3.37  -608.744833    2      1      
iter:  13  15:00:52  -4.58  -3.70  -608.745243    2      1      
iter:  14  15:03:32  -5.06  -3.85  -608.744696    2      1      
iter:  15  15:06:12  -5.37  -3.83  -608.745250    2      1      
iter:  16  15:08:53  -5.64  -3.81  -608.744985    2      1      
iter:  17  15:11:33  -5.76  -4.04  -608.744953    2      1      
iter:  18  15:14:16  -5.69  -4.02  -608.745061    2      1      
iter:  19  15:16:57  -5.95  -4.11  -608.745032    2      1      
iter:  20  15:19:37  -6.12  -4.31  -608.744823    2      1      
iter:  21  15:22:17  -6.50  -4.17  -608.745208    2      1      
iter:  22  15:24:57  -6.50  -4.03  -608.744954    2      1      
iter:  23  15:27:36  -6.63  -4.45  -608.744913    2      1      
iter:  24  15:30:16  -6.85  -4.54  -608.744944    2      1      
iter:  25  15:32:57  -6.94  -4.73  -608.744899    2      1      
iter:  26  15:35:37  -7.05  -4.61  -608.744889    2      1      
iter:  27  15:38:17  -7.02  -4.81  -608.745025    2      1      
iter:  28  15:40:56  -7.40  -4.42  -608.744902    2      1      

Converged after 28 iterations.

Dipole moment: (-55.738020, -34.776704, -0.548301) |e|*Ang

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

Kinetic:       +573.014985
Potential:     -661.924183
External:        +0.000000
XC:            -546.076749
Entropy (-ST):   -1.750804
Local:          +27.116447
--------------------------
Free energy:   -609.620304
Extrapolated:  -608.744902

Fermi level: -5.67598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.72367    0.13711
  0   310     -5.70241    0.12571
  0   311     -5.69922    0.12396
  0   312     -5.66510    0.10507

  1   309     -5.85999    0.38354
  1   310     -5.82372    0.36186
  1   311     -5.80916    0.35162
  1   312     -5.77275    0.32207



Forces in eV/Ang:
  0 O     0.00000   -0.00572    0.08273
  1 Re   -0.00000    0.14628   -2.95192
  2 Re    0.00000   -0.02555    1.95473
  3 O     3.38147    0.00238   -0.49150
  4 O    -3.38147    0.00238   -0.49150
  5 O     0.00000   -0.13608    3.49308
  6 O    -0.00000    0.10387   -3.01287
  7 Re    0.00000   -0.04159   -0.25118
  8 Re   -0.00000    0.29834   -0.96741
  9 O     3.43841   -0.05558   -0.16309
 10 O    -3.43841   -0.05558   -0.16309
 11 O    -0.00000    0.20350    2.72806
 12 O     0.00000    0.01238    0.02611
 13 Re    0.00000   -0.17553   -0.04333
 14 Re    0.00000   -0.02511   -0.00908
 15 O    -0.00545    0.00780    0.00503
 16 O     0.00545    0.00780    0.00503
 17 O     0.00000   -0.42726    0.30489
 18 O     0.00000   -0.01891    0.02714
 19 Re    0.00000   -0.07334    0.14345
 20 Re   -0.00000    1.39727    0.31822
 21 O     0.12037    0.16825    0.13863
 22 O    -0.12037    0.16825    0.13863
 23 O     0.00000   -0.03335   -0.12417
 24 O    -0.00000    0.02220    0.11254
 25 Re    0.00000   -0.00275   -2.99069
 26 Re    0.00000   -0.00337    2.05685
 27 O     3.38518   -0.04327   -0.45281
 28 O    -3.38518   -0.04327   -0.45281
 29 O    -0.00000    0.08132    3.49580
 30 O     0.00000   -0.02585   -3.06360
 31 Re    0.00000   -0.04864   -0.21892
 32 Re    0.00000   -0.24151   -1.11028
 33 O     3.57982   -0.04393   -0.26050
 34 O    -3.57982   -0.04393   -0.26050
 35 O     0.00000   -0.04990    2.92667
 36 O     0.00000   -0.05498    0.07040
 37 Re   -0.00000    0.43370    0.18987
 38 Re    0.00000   -0.03246    0.01383
 39 O    -0.00570   -0.02136   -0.01868
 40 O     0.00570   -0.02136   -0.01868
 41 O     0.00000   -0.09189   -0.54545
 42 O    -0.00000    0.03697   -0.06481
 43 Re    0.00000   -0.17553    0.08456
 44 Re    0.00000   -0.71852   -2.38824
 45 O     0.47428   -0.31676   -0.18963
 46 O    -0.47428   -0.31676   -0.18963
 47 O    -0.00000    0.01593   -0.01207
 48 O     0.00000   -0.01782    0.14259
 49 Re    0.00000   -0.11445   -2.95057
 50 Re   -0.00000    0.02585    1.95094
 51 O     3.38256    0.04193   -0.45259
 52 O    -3.38256    0.04193   -0.45259
 53 O     0.00000   -0.00037    3.47762
 54 O     0.00000   -0.07441   -3.01251
 55 Re   -0.00000    0.07564   -0.17152
 56 Re   -0.00000    0.01555   -0.33316
 57 O     3.41783    0.08851   -0.14399
 58 O    -3.41783    0.08851   -0.14399
 59 O     0.00000   -0.10866    2.64698
 60 O    -0.00000    0.01988   -0.17445
 61 Re    0.00000    0.00126   -0.01143
 62 Re    0.00000    0.00374    0.02037
 63 O    -0.00477    0.00145   -0.02261
 64 O     0.00477    0.00145   -0.02261
 65 O    -0.00000    0.14692    0.13910
 66 O     0.00000   -0.00640   -0.01530
 67 Re   -0.00000    0.15123    0.01038
 68 Re    0.00000   -0.33689    0.48665
 69 O     0.22799   -0.13353    0.43083
 70 O    -0.22799   -0.13353    0.43083
 71 O    -0.00000    0.03734   -0.14687
 72 N    -0.00000    0.80856   -0.06387
 73 N     0.00000   -0.17753   -0.51712
 74 O     0.00000   -0.19769   -0.32099
 75 O    -0.00000    0.04949    1.71038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.625284   24.571441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.038843   25.003046    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.846381   26.177237    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.587959   25.337989    ( 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  15:46:54  -3.86   +inf  -608.889783    3      1      
iter:   2  15:49:35  -2.50  -2.46  -615.919135    3      1      
iter:   3  15:52:17  -2.79  -1.59  -608.761752    3      1      
iter:   4  15:54:57  -3.55  -3.04  -608.759202    3      1      
iter:   5  15:57:36  -4.06  -3.07  -608.751656    3      1      
iter:   6  16:00:13  -4.48  -3.51  -608.750906    2      1      
iter:   7  16:02:46  -4.85  -3.54  -608.749440    2      1      
iter:   8  16:05:23  -5.05  -3.99  -608.749583    2      1      
iter:   9  16:08:00  -5.36  -3.79  -608.748710    2      1      
iter:  10  16:10:36  -5.66  -3.83  -608.748745    2      1      
iter:  11  16:13:13  -5.88  -4.00  -608.748708    2      1      
iter:  12  16:15:49  -6.03  -4.06  -608.748647    2      1      
iter:  13  16:18:26  -6.06  -4.34  -608.748576    2      1      
iter:  14  16:21:02  -6.29  -4.27  -608.748644    2      1      
iter:  15  16:23:39  -6.73  -4.66  -608.748579    2      1      
iter:  16  16:26:15  -6.73  -4.41  -608.748663    2      1      
iter:  17  16:28:52  -6.85  -4.73  -608.748672    2      1      
iter:  18  16:31:27  -7.05  -4.65  -608.748688    2      1      
iter:  19  16:34:01  -7.44  -4.81  -608.748672    2      1      

Converged after 19 iterations.

Dipole moment: (-55.738109, -34.774261, -0.555266) |e|*Ang

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

Kinetic:       +572.431241
Potential:     -661.459397
External:        +0.000000
XC:            -545.957916
Entropy (-ST):   -1.751067
Local:          +27.112933
--------------------------
Free energy:   -609.624206
Extrapolated:  -608.748672

Fermi level: -5.68249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.73016    0.13710
  0   310     -5.70890    0.12570
  0   311     -5.70585    0.12403
  0   312     -5.67175    0.10515

  1   309     -5.86657    0.38358
  1   310     -5.83004    0.36173
  1   311     -5.81587    0.35176
  1   312     -5.77927    0.32208



Forces in eV/Ang:
  0 O     0.00000   -0.00575    0.08463
  1 Re   -0.00000    0.14624   -2.95312
  2 Re    0.00000   -0.02546    1.95620
  3 O     3.38056    0.00235   -0.49156
  4 O    -3.38056    0.00235   -0.49156
  5 O     0.00000   -0.13610    3.49100
  6 O    -0.00000    0.10397   -3.01480
  7 Re    0.00000   -0.04167   -0.25273
  8 Re   -0.00000    0.29823   -0.96830
  9 O     3.43835   -0.05549   -0.16324
 10 O    -3.43835   -0.05549   -0.16324
 11 O    -0.00000    0.20332    2.72736
 12 O     0.00000    0.01238    0.02569
 13 Re    0.00000   -0.17602   -0.04293
 14 Re    0.00000   -0.02568   -0.00855
 15 O    -0.00566    0.00776    0.00541
 16 O     0.00566    0.00776    0.00541
 17 O     0.00000   -0.42728    0.30680
 18 O     0.00000   -0.01844    0.02765
 19 Re    0.00000   -0.07418    0.14451
 20 Re   -0.00000    1.39483    0.31985
 21 O     0.11989    0.16839    0.13757
 22 O    -0.11989    0.16839    0.13757
 23 O     0.00000   -0.03377   -0.12554
 24 O    -0.00000    0.02213    0.11438
 25 Re    0.00000   -0.00267   -2.99195
 26 Re    0.00000   -0.00347    2.05832
 27 O     3.38422   -0.04331   -0.45282
 28 O    -3.38422   -0.04331   -0.45282
 29 O    -0.00000    0.08126    3.49388
 30 O     0.00000   -0.02588   -3.06551
 31 Re    0.00000   -0.04864   -0.22073
 32 Re    0.00000   -0.24139   -1.11132
 33 O     3.57973   -0.04393   -0.26060
 34 O    -3.57973   -0.04393   -0.26060
 35 O     0.00000   -0.04993    2.92599
 36 O     0.00000   -0.05491    0.07034
 37 Re   -0.00000    0.43397    0.18932
 38 Re    0.00000   -0.03245    0.01477
 39 O    -0.00556   -0.02091   -0.01766
 40 O     0.00556   -0.02091   -0.01766
 41 O     0.00000   -0.08960   -0.54842
 42 O    -0.00000    0.03651   -0.06509
 43 Re    0.00000   -0.17358    0.08737
 44 Re    0.00000   -0.72571   -2.32754
 45 O     0.47167   -0.31216   -0.18484
 46 O    -0.47167   -0.31216   -0.18484
 47 O    -0.00000    0.01515   -0.01427
 48 O     0.00000   -0.01774    0.14434
 49 Re    0.00000   -0.11447   -2.95171
 50 Re   -0.00000    0.02587    1.95239
 51 O     3.38167    0.04200   -0.45259
 52 O    -3.38167    0.04200   -0.45259
 53 O     0.00000   -0.00034    3.47564
 54 O     0.00000   -0.07448   -3.01445
 55 Re   -0.00000    0.07573   -0.17317
 56 Re   -0.00000    0.01551   -0.33425
 57 O     3.41779    0.08843   -0.14411
 58 O    -3.41779    0.08843   -0.14411
 59 O     0.00000   -0.10850    2.64654
 60 O    -0.00000    0.02015   -0.17439
 61 Re    0.00000    0.00005   -0.00985
 62 Re    0.00000    0.00433    0.02074
 63 O    -0.00450    0.00114   -0.02201
 64 O     0.00450    0.00114   -0.02201
 65 O    -0.00000    0.14753    0.13984
 66 O     0.00000   -0.00609   -0.01477
 67 Re   -0.00000    0.15029    0.01215
 68 Re    0.00000   -0.33763    0.48603
 69 O     0.22927   -0.13575    0.42880
 70 O    -0.22927   -0.13575    0.42880
 71 O    -0.00000    0.03833   -0.14847
 72 N    -0.00000    0.89106   -0.08608
 73 N     0.00000   -0.17594   -0.33293
 74 O     0.00000   -0.22022   -0.48212
 75 O     0.00000   -0.05127    1.64717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.630216   24.566894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.031408   24.997031    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.843747   26.171678    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.582863   25.345452    ( 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  16:39:48  -3.04   +inf  -608.794750    3      1      
iter:   2  16:42:25  -3.06  -2.82  -610.167545    3      1      
iter:   3  16:45:02  -3.32  -1.95  -608.784473    3      1      
iter:   4  16:47:38  -3.87  -2.96  -608.775491    2      1      
iter:   5  16:50:15  -4.38  -3.37  -608.773871    2      1      
iter:   6  16:52:51  -4.53  -3.80  -608.772902    2      1      
iter:   7  16:55:28  -4.63  -3.90  -608.773043    2      1      
iter:   8  16:58:04  -4.86  -3.82  -608.772911    2      1      
iter:   9  17:00:41  -5.17  -4.06  -608.772839    2      1      
iter:  10  17:03:17  -5.39  -4.11  -608.773061    2      1      
iter:  11  17:05:54  -5.57  -3.98  -608.772627    2      1      
iter:  12  17:08:31  -5.93  -4.01  -608.773018    2      1      
iter:  13  17:11:07  -6.06  -4.02  -608.772689    2      1      
iter:  14  17:13:44  -6.24  -4.46  -608.772737    2      1      
iter:  15  17:16:20  -6.50  -4.64  -608.772723    2      1      
iter:  16  17:18:56  -6.73  -4.68  -608.772765    2      1      
iter:  17  17:21:31  -6.92  -4.53  -608.772674    2      1      
iter:  18  17:24:05  -7.00  -4.35  -608.772868    2      1      
iter:  19  17:26:40  -7.12  -4.34  -608.772741    2      1      
iter:  20  17:29:15  -7.17  -4.93  -608.772768    2      1      
iter:  21  17:31:50  -7.36  -5.14  -608.772765    2      1      
iter:  22  17:34:24  -7.55  -5.22  -608.772776    2      1      

Converged after 22 iterations.

Dipole moment: (-55.738256, -34.779452, -0.552254) |e|*Ang

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

Kinetic:       +572.719774
Potential:     -661.776956
External:        +0.000000
XC:            -545.958450
Entropy (-ST):   -1.750445
Local:          +27.118078
--------------------------
Free energy:   -609.647999
Extrapolated:  -608.772776

Fermi level: -5.67989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.72764    0.13714
  0   310     -5.70616    0.12562
  0   311     -5.70323    0.12402
  0   312     -5.66923    0.10519

  1   309     -5.86360    0.38338
  1   310     -5.82691    0.36137
  1   311     -5.81491    0.35296
  1   312     -5.77659    0.32200



Forces in eV/Ang:
  0 O     0.00000   -0.00591    0.08446
  1 Re   -0.00000    0.14572   -2.95321
  2 Re    0.00000   -0.02547    1.95410
  3 O     3.38106    0.00234   -0.49208
  4 O    -3.38106    0.00234   -0.49208
  5 O     0.00000   -0.13619    3.49150
  6 O    -0.00000    0.10389   -3.01500
  7 Re    0.00000   -0.04184   -0.25231
  8 Re   -0.00000    0.29841   -0.96670
  9 O     3.43817   -0.05557   -0.16380
 10 O    -3.43817   -0.05557   -0.16380
 11 O    -0.00000    0.20333    2.72745
 12 O     0.00000    0.01012    0.02167
 13 Re    0.00000   -0.17399   -0.04487
 14 Re    0.00000   -0.02555   -0.01024
 15 O    -0.00585    0.00794    0.00466
 16 O     0.00585    0.00794    0.00466
 17 O     0.00000   -0.42369    0.30247
 18 O     0.00000   -0.01862    0.02843
 19 Re    0.00000   -0.07337    0.14608
 20 Re   -0.00000    1.38701    0.35376
 21 O     0.12323    0.16620    0.13545
 22 O    -0.12323    0.16620    0.13545
 23 O     0.00000   -0.03669   -0.12139
 24 O    -0.00000    0.02207    0.11380
 25 Re    0.00000   -0.00156   -2.99199
 26 Re    0.00000   -0.00343    2.05606
 27 O     3.38473   -0.04328   -0.45338
 28 O    -3.38473   -0.04328   -0.45338
 29 O    -0.00000    0.08105    3.49525
 30 O     0.00000   -0.02597   -3.06568
 31 Re    0.00000   -0.04842   -0.22027
 32 Re    0.00000   -0.24149   -1.11184
 33 O     3.57921   -0.04390   -0.26094
 34 O    -3.57921   -0.04390   -0.26094
 35 O     0.00000   -0.05003    2.92721
 36 O     0.00000   -0.05376    0.06852
 37 Re   -0.00000    0.43897    0.19490
 38 Re    0.00000   -0.03230    0.01327
 39 O    -0.00494   -0.02141   -0.01872
 40 O     0.00494   -0.02141   -0.01872
 41 O     0.00000   -0.07849   -0.59606
 42 O    -0.00000    0.03813   -0.06675
 43 Re    0.00000   -0.17070    0.08481
 44 Re    0.00000   -0.71543   -2.41761
 45 O     0.48022   -0.31111   -0.18323
 46 O    -0.48022   -0.31111   -0.18323
 47 O    -0.00000    0.01444   -0.01398
 48 O     0.00000   -0.01760    0.14375
 49 Re    0.00000   -0.11515   -2.95164
 50 Re   -0.00000    0.02582    1.95019
 51 O     3.38212    0.04199   -0.45311
 52 O    -3.38212    0.04199   -0.45311
 53 O     0.00000    0.00014    3.47626
 54 O     0.00000   -0.07414   -3.01440
 55 Re   -0.00000    0.07571   -0.17262
 56 Re   -0.00000    0.01546   -0.33313
 57 O     3.41759    0.08849   -0.14448
 58 O    -3.41759    0.08849   -0.14448
 59 O     0.00000   -0.10868    2.64709
 60 O    -0.00000    0.02345   -0.17572
 61 Re    0.00000   -0.01405   -0.00533
 62 Re    0.00000    0.00431    0.02000
 63 O    -0.00442    0.00138   -0.02373
 64 O     0.00442    0.00138   -0.02373
 65 O    -0.00000    0.14928    0.14346
 66 O     0.00000   -0.00552   -0.01576
 67 Re   -0.00000    0.14987    0.01330
 68 Re    0.00000   -0.34936    0.48760
 69 O     0.24073   -0.13183    0.42846
 70 O    -0.24073   -0.13183    0.42846
 71 O    -0.00000    0.03874   -0.14613
 72 N    -0.00000    0.96824    0.09607
 73 N     0.00000   -0.14009   -0.31204
 74 O     0.00000   -0.20239   -0.53532
 75 O     0.00000   -0.09612    1.59992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.618186   24.562811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.035138   24.999053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.851556   26.174802    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.585036   25.331190    ( 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  17:40:12  -2.86   +inf  -608.737126    2      1      
iter:   2  17:42:48  -3.44  -3.26  -608.816280    3      1      
iter:   3  17:45:25  -3.78  -2.57  -608.749194    3      1      
iter:   4  17:48:01  -4.09  -2.87  -608.735418    2      1      
iter:   5  17:50:38  -4.40  -3.42  -608.734375    2      1      
iter:   6  17:53:14  -4.45  -3.68  -608.734186    2      1      
iter:   7  17:55:51  -4.62  -3.45  -608.734114    2      1      
iter:   8  17:58:27  -4.94  -3.84  -608.733794    2      1      
iter:   9  18:01:04  -5.25  -4.08  -608.733493    2      1      
iter:  10  18:03:41  -5.48  -4.13  -608.733659    2      1      
iter:  11  18:06:17  -5.66  -4.11  -608.733511    2      1      
iter:  12  18:08:55  -5.84  -4.23  -608.733373    2      1      
iter:  13  18:11:31  -6.08  -3.79  -608.733721    2      1      
iter:  14  18:14:08  -6.28  -4.04  -608.733514    2      1      
iter:  15  18:16:44  -6.50  -4.61  -608.733515    2      1      
iter:  16  18:19:21  -6.78  -4.58  -608.733539    2      1      
iter:  17  18:21:57  -6.84  -4.59  -608.733488    2      1      
iter:  18  18:24:34  -6.94  -4.75  -608.733445    2      1      
iter:  19  18:27:10  -7.13  -4.52  -608.733643    2      1      
iter:  20  18:29:45  -7.23  -4.28  -608.733485    2      1      
iter:  21  18:32:19  -7.51  -5.06  -608.733489    2      1      

Converged after 21 iterations.

Dipole moment: (-55.738104, -34.773542, -0.559238) |e|*Ang

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

Kinetic:       +572.531864
Potential:     -661.529441
External:        +0.000000
XC:            -545.975726
Entropy (-ST):   -1.749846
Local:          +27.114737
--------------------------
Free energy:   -609.608411
Extrapolated:  -608.733489

Fermi level: -5.68654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.73402    0.13701
  0   310     -5.71306    0.12576
  0   311     -5.71012    0.12415
  0   312     -5.67610    0.10531

  1   309     -5.87078    0.38366
  1   310     -5.83460    0.36207
  1   311     -5.81847    0.35070
  1   312     -5.78323    0.32200



Forces in eV/Ang:
  0 O     0.00000   -0.00559    0.08404
  1 Re   -0.00000    0.14672   -2.95351
  2 Re    0.00000   -0.02551    1.95369
  3 O     3.38065    0.00240   -0.49221
  4 O    -3.38065    0.00240   -0.49221
  5 O     0.00000   -0.13596    3.49167
  6 O    -0.00000    0.10384   -3.01614
  7 Re    0.00000   -0.04148   -0.25231
  8 Re   -0.00000    0.29836   -0.96908
  9 O     3.43877   -0.05549   -0.16351
 10 O    -3.43877   -0.05549   -0.16351
 11 O    -0.00000    0.20341    2.72788
 12 O     0.00000    0.01253    0.02570
 13 Re    0.00000   -0.17566   -0.04224
 14 Re    0.00000   -0.02528   -0.00945
 15 O    -0.00535    0.00809    0.00554
 16 O     0.00535    0.00809    0.00554
 17 O     0.00000   -0.42740    0.30837
 18 O     0.00000   -0.01862    0.02807
 19 Re    0.00000   -0.07451    0.14585
 20 Re   -0.00000    1.39095    0.32858
 21 O     0.12021    0.16643    0.13754
 22 O    -0.12021    0.16643    0.13754
 23 O     0.00000   -0.03147   -0.12829
 24 O    -0.00000    0.02229    0.11400
 25 Re    0.00000   -0.00336   -2.99231
 26 Re    0.00000   -0.00341    2.05591
 27 O     3.38428   -0.04329   -0.45350
 28 O    -3.38428   -0.04329   -0.45350
 29 O    -0.00000    0.08142    3.49362
 30 O     0.00000   -0.02583   -3.06667
 31 Re    0.00000   -0.04874   -0.22011
 32 Re    0.00000   -0.24183   -1.11091
 33 O     3.58038   -0.04395   -0.26098
 34 O    -3.58038   -0.04395   -0.26098
 35 O     0.00000   -0.04976    2.92599
 36 O     0.00000   -0.05402    0.06913
 37 Re   -0.00000    0.43213    0.18783
 38 Re    0.00000   -0.03215    0.01370
 39 O    -0.00520   -0.02125   -0.01752
 40 O     0.00520   -0.02125   -0.01752
 41 O     0.00000   -0.10484   -0.53993
 42 O    -0.00000    0.03696   -0.06370
 43 Re    0.00000   -0.17332    0.09123
 44 Re    0.00000   -0.66880   -2.42780
 45 O     0.47652   -0.32008   -0.20123
 46 O    -0.47652   -0.32008   -0.20123
 47 O    -0.00000    0.01609   -0.01595
 48 O     0.00000   -0.01794    0.14407
 49 Re    0.00000   -0.11422   -2.95214
 50 Re   -0.00000    0.02580    1.95000
 51 O     3.38179    0.04195   -0.45328
 52 O    -3.38179    0.04195   -0.45328
 53 O     0.00000   -0.00072    3.47567
 54 O     0.00000   -0.07451   -3.01566
 55 Re   -0.00000    0.07562   -0.17272
 56 Re   -0.00000    0.01571   -0.33440
 57 O     3.41823    0.08844   -0.14463
 58 O    -3.41823    0.08844   -0.14463
 59 O     0.00000   -0.10849    2.64680
 60 O    -0.00000    0.01732   -0.17395
 61 Re   -0.00000    0.00966   -0.01425
 62 Re    0.00000    0.00359    0.02025
 63 O    -0.00491    0.00092   -0.02161
 64 O     0.00491    0.00092   -0.02161
 65 O    -0.00000    0.14526    0.14033
 66 O     0.00000   -0.00651   -0.01375
 67 Re   -0.00000    0.14869    0.01493
 68 Re    0.00000   -0.32865    0.48291
 69 O     0.22114   -0.13423    0.42827
 70 O    -0.22114   -0.13423    0.42827
 71 O    -0.00000    0.03686   -0.14990
 72 N    -0.00000    0.99241    0.26351
 73 N     0.00000   -0.15565   -0.38273
 74 O     0.00000   -0.25024   -0.49985
 75 O     0.00000   -0.16889    1.49425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.615981   24.562306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.034331   24.996041    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.851254   26.171778    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.584795   25.328985    ( 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  18:38:08  -4.13   +inf  -608.732234    2      1      
iter:   2  18:40:44  -4.19  -3.36  -608.856621    3      1      
iter:   3  18:43:20  -4.35  -2.47  -608.733073    2      1      
iter:   4  18:45:56  -5.12  -3.22  -608.731390    2      1      
iter:   5  18:48:32  -5.64  -3.77  -608.731058    2      1      
iter:   6  18:51:08  -5.98  -4.34  -608.730982    2      1      
iter:   7  18:53:44  -6.13  -4.39  -608.731077    2      1      
iter:   8  18:56:20  -6.15  -4.30  -608.730944    2      1      
iter:   9  18:58:56  -6.49  -4.77  -608.730960    2      1      
iter:  10  19:01:32  -6.87  -4.73  -608.730942    2      1      
iter:  11  19:04:09  -6.98  -5.03  -608.730915    2      1      
iter:  12  19:06:46  -7.42  -5.06  -608.730941    2      1      

Converged after 12 iterations.

Dipole moment: (-55.738132, -34.772154, -0.559948) |e|*Ang

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

Kinetic:       +572.495143
Potential:     -661.474934
External:        +0.000000
XC:            -545.990504
Entropy (-ST):   -1.749542
Local:          +27.114124
--------------------------
Free energy:   -609.605712
Extrapolated:  -608.730941

Fermi level: -5.68721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.73461    0.13696
  0   310     -5.71370    0.12574
  0   311     -5.71090    0.12421
  0   312     -5.67693    0.10540

  1   309     -5.87156    0.38371
  1   310     -5.83533    0.36211
  1   311     -5.81873    0.35039
  1   312     -5.78386    0.32196



Forces in eV/Ang:
  0 O     0.00000   -0.00557    0.08427
  1 Re   -0.00000    0.14690   -2.95352
  2 Re    0.00000   -0.02553    1.95430
  3 O     3.38061    0.00242   -0.49214
  4 O    -3.38061    0.00242   -0.49214
  5 O     0.00000   -0.13594    3.49138
  6 O    -0.00000    0.10376   -3.01628
  7 Re    0.00000   -0.04141   -0.25263
  8 Re   -0.00000    0.29842   -0.96937
  9 O     3.43863   -0.05548   -0.16384
 10 O    -3.43863   -0.05548   -0.16384
 11 O    -0.00000    0.20345    2.72775
 12 O     0.00000    0.01266    0.02538
 13 Re    0.00000   -0.17529   -0.04335
 14 Re    0.00000   -0.02527   -0.00973
 15 O    -0.00505    0.00808    0.00517
 16 O     0.00505    0.00808    0.00517
 17 O     0.00000   -0.42913    0.30636
 18 O     0.00000   -0.01854    0.02797
 19 Re    0.00000   -0.07364    0.14586
 20 Re   -0.00000    1.39472    0.33688
 21 O     0.12058    0.16606    0.13715
 22 O    -0.12058    0.16606    0.13715
 23 O     0.00000   -0.03089   -0.12835
 24 O    -0.00000    0.02232    0.11432
 25 Re    0.00000   -0.00363   -2.99234
 26 Re    0.00000   -0.00340    2.05656
 27 O     3.38422   -0.04330   -0.45347
 28 O    -3.38422   -0.04330   -0.45347
 29 O    -0.00000    0.08145    3.49315
 30 O     0.00000   -0.02579   -3.06680
 31 Re    0.00000   -0.04877   -0.22033
 32 Re    0.00000   -0.24176   -1.11075
 33 O     3.58043   -0.04396   -0.26138
 34 O    -3.58043   -0.04396   -0.26138
 35 O     0.00000   -0.04968    2.92562
 36 O     0.00000   -0.05395    0.06835
 37 Re   -0.00000    0.43052    0.18744
 38 Re    0.00000   -0.03196    0.01350
 39 O    -0.00492   -0.02118   -0.01767
 40 O     0.00492   -0.02118   -0.01767
 41 O     0.00000   -0.10885   -0.53669
 42 O    -0.00000    0.03721   -0.06293
 43 Re    0.00000   -0.17316    0.09109
 44 Re    0.00000   -0.65724   -2.41966
 45 O     0.47770   -0.31834   -0.20471
 46 O    -0.47770   -0.31834   -0.20471
 47 O    -0.00000    0.01620   -0.01657
 48 O     0.00000   -0.01796    0.14441
 49 Re    0.00000   -0.11408   -2.95215
 50 Re   -0.00000    0.02580    1.95064
 51 O     3.38178    0.04195   -0.45324
 52 O    -3.38178    0.04195   -0.45324
 53 O     0.00000   -0.00089    3.47534
 54 O     0.00000   -0.07451   -3.01580
 55 Re   -0.00000    0.07559   -0.17298
 56 Re   -0.00000    0.01569   -0.33465
 57 O     3.41818    0.08844   -0.14504
 58 O    -3.41818    0.08844   -0.14504
 59 O     0.00000   -0.10853    2.64668
 60 O    -0.00000    0.01618   -0.17392
 61 Re   -0.00000    0.01320   -0.01595
 62 Re    0.00000    0.00344    0.02007
 63 O    -0.00481    0.00083   -0.02174
 64 O     0.00481    0.00083   -0.02174
 65 O    -0.00000    0.14469    0.14012
 66 O     0.00000   -0.00692   -0.01390
 67 Re   -0.00000    0.14730    0.01365
 68 Re    0.00000   -0.32412    0.48137
 69 O     0.21867   -0.13604    0.42841
 70 O    -0.21867   -0.13604    0.42841
 71 O    -0.00000    0.03664   -0.14919
 72 N    -0.00000    0.98431    0.22099
 73 N     0.00000   -0.09559   -0.41469
 74 O     0.00000   -0.27033   -0.47576
 75 O     0.00000   -0.18276    1.49686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.611776   24.559647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.035192   24.987040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.854135   26.163786    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.582211   25.323208    ( 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  19:25:55  -3.25   +inf  -608.833305    3      1      
iter:   2  19:28:34  -2.54  -2.49  -614.613112    4      1      
iter:   3  19:31:23  -2.83  -1.66  -608.761469    3      1      
iter:   4  19:34:14  -3.55  -2.72  -608.737627    3      1      
iter:   5  19:37:06  -4.28  -2.96  -608.726389    3      1      
iter:   6  19:39:58  -4.58  -3.63  -608.725457    2      1      
iter:   7  19:42:49  -4.92  -3.89  -608.725349    2      1      
iter:   8  19:45:41  -5.09  -4.01  -608.725034    2      1      
iter:   9  19:48:32  -5.28  -4.16  -608.724900    2      1      
iter:  10  19:51:23  -5.62  -4.22  -608.724705    2      1      
iter:  11  19:54:15  -5.99  -4.31  -608.724990    2      1      
iter:  12  19:57:06  -6.11  -4.00  -608.724879    2      1      
iter:  13  19:59:58  -6.27  -4.25  -608.724625    2      1      
iter:  14  20:02:49  -6.59  -4.10  -608.724755    2      1      
iter:  15  20:05:40  -6.77  -4.67  -608.724751    2      1      
iter:  16  20:08:32  -6.90  -4.71  -608.724757    2      1      
iter:  17  20:11:22  -7.11  -4.82  -608.724803    2      1      
iter:  18  20:14:12  -7.35  -4.85  -608.724790    2      1      
iter:  19  20:17:01  -7.54  -4.82  -608.724756    2      1      

Converged after 19 iterations.

Dipole moment: (-55.738160, -34.765844, -0.565273) |e|*Ang

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

Kinetic:       +572.693947
Potential:     -661.579545
External:        +0.000000
XC:            -546.077938
Entropy (-ST):   -1.748946
Local:          +27.113252
--------------------------
Free energy:   -609.599229
Extrapolated:  -608.724756

Fermi level: -5.69176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.73918    0.13697
  0   310     -5.71850    0.12588
  0   311     -5.71531    0.12414
  0   312     -5.68129    0.10530

  1   309     -5.87581    0.38356
  1   310     -5.84034    0.36242
  1   311     -5.82222    0.34961
  1   312     -5.78833    0.32190



Forces in eV/Ang:
  0 O     0.00000   -0.00551    0.08331
  1 Re   -0.00000    0.14762   -2.95294
  2 Re    0.00000   -0.02560    1.95770
  3 O     3.38126    0.00245   -0.49218
  4 O    -3.38126    0.00245   -0.49218
  5 O     0.00000   -0.13618    3.49359
  6 O    -0.00000    0.10392   -3.01206
  7 Re    0.00000   -0.04131   -0.25136
  8 Re   -0.00000    0.29936   -0.96844
  9 O     3.43859   -0.05547   -0.16363
 10 O    -3.43859   -0.05547   -0.16363
 11 O    -0.00000    0.20314    2.72823
 12 O     0.00000    0.01321    0.02526
 13 Re    0.00000   -0.17410   -0.04544
 14 Re    0.00000   -0.02510   -0.00956
 15 O    -0.00454    0.00805    0.00501
 16 O     0.00454    0.00805    0.00501
 17 O     0.00000   -0.43285    0.29985
 18 O     0.00000   -0.01868    0.02869
 19 Re    0.00000   -0.07377    0.14653
 20 Re   -0.00000    1.40930    0.36538
 21 O     0.12078    0.16478    0.13634
 22 O    -0.12078    0.16478    0.13634
 23 O     0.00000   -0.02964   -0.13149
 24 O    -0.00000    0.02241    0.11349
 25 Re    0.00000   -0.00404   -2.99174
 26 Re    0.00000   -0.00339    2.06011
 27 O     3.38484   -0.04334   -0.45353
 28 O    -3.38484   -0.04334   -0.45353
 29 O    -0.00000    0.08170    3.49494
 30 O     0.00000   -0.02580   -3.06246
 31 Re    0.00000   -0.04879   -0.21899
 32 Re    0.00000   -0.24224   -1.10900
 33 O     3.58086   -0.04401   -0.26139
 34 O    -3.58086   -0.04401   -0.26139
 35 O     0.00000   -0.04957    2.92609
 36 O     0.00000   -0.05356    0.06742
 37 Re   -0.00000    0.42653    0.18972
 38 Re    0.00000   -0.03161    0.01331
 39 O    -0.00455   -0.02104   -0.01808
 40 O     0.00455   -0.02104   -0.01808
 41 O     0.00000   -0.11959   -0.52647
 42 O    -0.00000    0.03733   -0.06186
 43 Re    0.00000   -0.17500    0.09502
 44 Re    0.00000   -0.61882   -2.46048
 45 O     0.48031   -0.31710   -0.21395
 46 O    -0.48031   -0.31710   -0.21395
 47 O    -0.00000    0.01670   -0.01653
 48 O     0.00000   -0.01806    0.14387
 49 Re    0.00000   -0.11430   -2.95165
 50 Re   -0.00000    0.02581    1.95412
 51 O     3.38246    0.04197   -0.45330
 52 O    -3.38246    0.04197   -0.45330
 53 O     0.00000   -0.00109    3.47693
 54 O     0.00000   -0.07468   -3.01161
 55 Re   -0.00000    0.07550   -0.17179
 56 Re   -0.00000    0.01548   -0.33358
 57 O     3.41833    0.08846   -0.14504
 58 O    -3.41833    0.08846   -0.14504
 59 O     0.00000   -0.10817    2.64727
 60 O     0.00000    0.01311   -0.17293
 61 Re   -0.00000    0.02057   -0.01831
 62 Re    0.00000    0.00287    0.02043
 63 O    -0.00497    0.00067   -0.02180
 64 O     0.00497    0.00067   -0.02180
 65 O    -0.00000    0.14452    0.14199
 66 O     0.00000   -0.00692   -0.01352
 67 Re   -0.00000    0.14769    0.01492
 68 Re    0.00000   -0.31860    0.47971
 69 O     0.21294   -0.13658    0.42975
 70 O    -0.21294   -0.13658    0.42975
 71 O    -0.00000    0.03536   -0.14960
 72 N    -0.00000    0.88467    0.08564
 73 N     0.00000   -0.03728   -0.37386
 74 O     0.00000   -0.33202   -0.45257
 75 O     0.00000   -0.12304    1.56851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.607044   24.559213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.035507   24.987277    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.853380   26.164676    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.581707   25.318765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:23:20  -3.70   +inf  -608.874085    3      1      
iter:   2  20:26:11  -2.39  -2.41  -617.424772    3      1      
iter:   3  20:29:03  -2.76  -1.55  -608.743724    3      1      
iter:   4  20:31:55  -3.35  -2.76  -608.714842    3      1      
iter:   5  20:34:46  -3.83  -3.63  -608.714795    2      1      
iter:   6  20:37:37  -4.24  -3.60  -608.714343    2      1      
iter:   7  20:40:29  -4.62  -3.89  -608.714018    2      1      
iter:   8  20:43:21  -4.88  -4.00  -608.713769    2      1      
iter:   9  20:46:12  -5.13  -4.14  -608.713571    2      1      
iter:  10  20:49:04  -5.36  -4.14  -608.713634    2      1      
iter:  11  20:51:56  -5.76  -4.47  -608.713503    2      1      
iter:  12  20:54:47  -5.95  -4.21  -608.713555    2      1      
iter:  13  20:57:38  -6.09  -4.38  -608.713643    2      1      
iter:  14  21:00:29  -6.34  -4.41  -608.713611    2      1      
iter:  15  21:03:18  -6.56  -4.81  -608.713611    2      1      
iter:  16  21:06:08  -6.74  -4.87  -608.713659    2      1      
iter:  17  21:08:57  -7.05  -4.66  -608.713591    2      1      
iter:  18  21:11:46  -7.20  -4.79  -608.713633    2      1      
iter:  19  21:14:35  -7.34  -5.02  -608.713629    2      1      
iter:  20  21:17:24  -7.50  -4.91  -608.713617    2      1      

Converged after 20 iterations.

Dipole moment: (-55.738056, -34.762161, -0.567892) |e|*Ang

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

Kinetic:       +572.606511
Potential:     -661.482338
External:        +0.000000
XC:            -546.075962
Entropy (-ST):   -1.748617
Local:          +27.112480
--------------------------
Free energy:   -609.587925
Extrapolated:  -608.713617

Fermi level: -5.69460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.74174    0.13683
  0   310     -5.72116    0.12578
  0   311     -5.71840    0.12427
  0   312     -5.68446    0.10548

  1   309     -5.87904    0.38377
  1   310     -5.84344    0.36260
  1   311     -5.82416    0.34893
  1   312     -5.79124    0.32196



Forces in eV/Ang:
  0 O     0.00000   -0.00543    0.08344
  1 Re   -0.00000    0.14785   -2.95276
  2 Re    0.00000   -0.02557    1.95318
  3 O     3.38088    0.00245   -0.49212
  4 O    -3.38088    0.00245   -0.49212
  5 O     0.00000   -0.13620    3.49342
  6 O    -0.00000    0.10387   -3.01487
  7 Re    0.00000   -0.04116   -0.25171
  8 Re   -0.00000    0.29930   -0.96899
  9 O     3.43859   -0.05545   -0.16294
 10 O    -3.43859   -0.05545   -0.16294
 11 O    -0.00000    0.20346    2.72779
 12 O     0.00000    0.01423    0.02604
 13 Re    0.00000   -0.17400   -0.04590
 14 Re    0.00000   -0.02511   -0.01078
 15 O    -0.00439    0.00811    0.00514
 16 O     0.00439    0.00811    0.00514
 17 O     0.00000   -0.43385    0.29832
 18 O     0.00000   -0.01818    0.02784
 19 Re    0.00000   -0.07359    0.14787
 20 Re   -0.00000    1.41229    0.36647
 21 O     0.12034    0.16483    0.13791
 22 O    -0.12034    0.16483    0.13791
 23 O     0.00000   -0.02822   -0.13389
 24 O    -0.00000    0.02243    0.11380
 25 Re    0.00000   -0.00463   -2.99167
 26 Re    0.00000   -0.00340    2.05558
 27 O     3.38449   -0.04330   -0.45347
 28 O    -3.38449   -0.04330   -0.45347
 29 O    -0.00000    0.08177    3.49434
 30 O     0.00000   -0.02565   -3.06519
 31 Re    0.00000   -0.04903   -0.21933
 32 Re    0.00000   -0.24202   -1.10834
 33 O     3.58110   -0.04405   -0.26071
 34 O    -3.58110   -0.04405   -0.26071
 35 O     0.00000   -0.04954    2.92478
 36 O     0.00000   -0.05330    0.06662
 37 Re   -0.00000    0.42247    0.18596
 38 Re    0.00000   -0.03190    0.01214
 39 O    -0.00506   -0.02121   -0.01719
 40 O     0.00506   -0.02121   -0.01719
 41 O     0.00000   -0.12808   -0.50436
 42 O    -0.00000    0.03668   -0.06135
 43 Re    0.00000   -0.17596    0.09619
 44 Re    0.00000   -0.60811   -2.44545
 45 O     0.47870   -0.31955   -0.22233
 46 O    -0.47870   -0.31955   -0.22233
 47 O    -0.00000    0.01740   -0.01661
 48 O     0.00000   -0.01811    0.14416
 49 Re    0.00000   -0.11390   -2.95155
 50 Re   -0.00000    0.02578    1.94965
 51 O     3.38215    0.04193   -0.45326
 52 O    -3.38215    0.04193   -0.45326
 53 O     0.00000   -0.00126    3.47635
 54 O     0.00000   -0.07491   -3.01449
 55 Re   -0.00000    0.07554   -0.17221
 56 Re   -0.00000    0.01536   -0.33410
 57 O     3.41841    0.08847   -0.14447
 58 O    -3.41841    0.08847   -0.14447
 59 O     0.00000   -0.10831    2.64663
 60 O     0.00000    0.01025   -0.17285
 61 Re   -0.00000    0.02925   -0.02229
 62 Re    0.00000    0.00301    0.01917
 63 O    -0.00531    0.00077   -0.02078
 64 O     0.00531    0.00077   -0.02078
 65 O    -0.00000    0.14282    0.13885
 66 O     0.00000   -0.00793   -0.01336
 67 Re   -0.00000    0.14699    0.01474
 68 Re    0.00000   -0.30973    0.48169
 69 O     0.20782   -0.13734    0.42899
 70 O    -0.20782   -0.13734    0.42899
 71 O    -0.00000    0.03501   -0.14987
 72 N    -0.00000    0.86894    0.08259
 73 N     0.00000   -0.01135   -0.37117
 74 O     0.00000   -0.31717   -0.45527
 75 O     0.00000   -0.12378    1.55857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.578150   24.555315    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.043404   24.983763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.850273   26.164882    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.579897   25.290501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:43  -2.23   +inf  -608.675051    2      1      
iter:   2  21:26:34  -2.85  -2.95  -608.774212    2      1      
iter:   3  21:29:25  -3.13  -2.45  -608.807322    3      1      
iter:   4  21:32:16  -3.34  -2.42  -608.694251    3      1      
iter:   5  21:35:08  -3.57  -2.75  -608.657301    3      1      
iter:   6  21:37:59  -3.82  -3.24  -608.655355    2      1      
iter:   7  21:40:50  -4.03  -3.29  -608.653745    2      1      
iter:   8  21:43:42  -4.09  -3.55  -608.652427    2      1      
iter:   9  21:46:34  -4.27  -3.64  -608.653184    2      1      
iter:  10  21:49:25  -4.51  -3.31  -608.655534    2      1      
iter:  11  21:52:17  -4.72  -3.25  -608.653490    2      1      
iter:  12  21:55:09  -5.11  -3.50  -608.651859    2      1      
iter:  13  21:58:00  -5.25  -3.95  -608.651950    2      1      
iter:  14  22:00:52  -5.19  -4.09  -608.652082    2      1      
iter:  15  22:03:42  -5.35  -3.92  -608.651824    2      1      
iter:  16  22:06:28  -5.75  -4.19  -608.652202    2      1      
iter:  17  22:09:18  -5.90  -3.88  -608.652109    2      1      
iter:  18  22:12:08  -6.13  -3.98  -608.651723    2      1      
iter:  19  22:14:58  -6.13  -4.01  -608.651841    2      1      
iter:  20  22:17:48  -6.07  -4.45  -608.651934    2      1      
iter:  21  22:20:39  -6.23  -4.38  -608.651843    2      1      
iter:  22  22:23:27  -6.53  -4.57  -608.651924    2      1      
iter:  23  22:26:15  -6.79  -4.48  -608.651907    2      1      
iter:  24  22:29:03  -6.78  -4.59  -608.651817    2      1      
iter:  25  22:31:51  -7.18  -4.56  -608.651863    2      1      
iter:  26  22:34:40  -7.33  -4.93  -608.651878    2      1      
iter:  27  22:37:28  -7.60  -5.06  -608.651859    1      1      

Converged after 27 iterations.

Dipole moment: (-55.737740, -34.734105, -0.596025) |e|*Ang

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

Kinetic:       +571.506649
Potential:     -660.332892
External:        +0.000000
XC:            -546.062732
Entropy (-ST):   -1.746816
Local:          +27.110523
--------------------------
Free energy:   -609.525267
Extrapolated:  -608.651859

Fermi level: -5.72097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.76729    0.13639
  0   310     -5.74783    0.12594
  0   311     -5.74524    0.12453
  0   312     -5.71130    0.10574

  1   309     -5.90650    0.38433
  1   310     -5.87231    0.36425
  1   311     -5.84439    0.34425
  1   312     -5.82160    0.32547



Forces in eV/Ang:
  0 O     0.00000   -0.00488    0.08321
  1 Re   -0.00000    0.15041   -2.95362
  2 Re    0.00000   -0.02564    1.95382
  3 O     3.38046    0.00257   -0.49211
  4 O    -3.38046    0.00257   -0.49211
  5 O     0.00000   -0.13639    3.49395
  6 O    -0.00000    0.10392   -3.01513
  7 Re    0.00000   -0.04031   -0.25096
  8 Re   -0.00000    0.30036   -0.97307
  9 O     3.43852   -0.05534   -0.16252
 10 O    -3.43852   -0.05534   -0.16252
 11 O    -0.00000    0.20360    2.72750
 12 O    -0.00000    0.02124    0.03430
 13 Re    0.00000   -0.17300   -0.04634
 14 Re    0.00000   -0.02451   -0.01006
 15 O    -0.00224    0.00799    0.00555
 16 O     0.00224    0.00799    0.00555
 17 O     0.00000   -0.44347    0.29005
 18 O     0.00000   -0.01764    0.02655
 19 Re    0.00000   -0.07324    0.15168
 20 Re   -0.00000    1.43240    0.36790
 21 O     0.11444    0.16739    0.14402
 22 O    -0.11444    0.16739    0.14402
 23 O     0.00000   -0.01683   -0.15428
 24 O    -0.00000    0.02284    0.11481
 25 Re    0.00000   -0.00837   -2.99270
 26 Re    0.00000   -0.00334    2.05671
 27 O     3.38407   -0.04336   -0.45346
 28 O    -3.38407   -0.04336   -0.45346
 29 O    -0.00000    0.08271    3.49209
 30 O     0.00000   -0.02536   -3.06495
 31 Re    0.00000   -0.05012   -0.21844
 32 Re    0.00000   -0.24164   -1.10388
 33 O     3.58308   -0.04427   -0.26122
 34 O    -3.58308   -0.04427   -0.26122
 35 O     0.00000   -0.04886    2.92082
 36 O     0.00000   -0.05298    0.06434
 37 Re   -0.00000    0.39518    0.17135
 38 Re    0.00000   -0.03179    0.01368
 39 O    -0.00680   -0.02080   -0.01666
 40 O     0.00680   -0.02080   -0.01666
 41 O     0.00000   -0.18313   -0.36078
 42 O    -0.00000    0.03345   -0.05621
 43 Re    0.00000   -0.18399    0.11392
 44 Re    0.00000   -0.51172   -2.36736
 45 O     0.46552   -0.33280   -0.25817
 46 O    -0.46552   -0.33280   -0.25817
 47 O    -0.00000    0.02069   -0.02174
 48 O     0.00000   -0.01876    0.14593
 49 Re    0.00000   -0.11215   -2.95282
 50 Re   -0.00000    0.02577    1.95059
 51 O     3.38197    0.04187   -0.45334
 52 O    -3.38197    0.04187   -0.45334
 53 O     0.00000   -0.00320    3.47564
 54 O     0.00000   -0.07590   -3.01496
 55 Re   -0.00000    0.07555   -0.17214
 56 Re   -0.00000    0.01488   -0.33768
 57 O     3.41939    0.08841   -0.14521
 58 O    -3.41939    0.08841   -0.14521
 59 O     0.00000   -0.10766    2.64520
 60 O     0.00000   -0.00800   -0.16643
 61 Re   -0.00000    0.08325   -0.03941
 62 Re    0.00000    0.00178    0.01851
 63 O    -0.00727    0.00053   -0.01813
 64 O     0.00727    0.00053   -0.01813
 65 O    -0.00000    0.13804    0.12963
 66 O     0.00000   -0.01062   -0.01092
 67 Re   -0.00000    0.14533    0.01928
 68 Re    0.00000   -0.26192    0.48321
 69 O     0.16741   -0.14176    0.42749
 70 O    -0.16741   -0.14176    0.42749
 71 O    -0.00000    0.03046   -0.15666
 72 N    -0.00000    0.62413    0.11431
 73 N     0.00000   -0.07048   -0.35756
 74 O     0.00000   -0.21372   -0.50097
 75 O     0.00000   -0.07633    1.45477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.584025   24.556595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.041962   24.982158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.848024   26.162245    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.579034   25.298988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:43:46  -3.36   +inf  -608.685862    2      1      
iter:   2  22:46:36  -3.38  -2.96  -609.425110    3      1      
iter:   3  22:49:26  -3.72  -2.06  -608.671872    3      1      
iter:   4  22:52:16  -4.25  -3.59  -608.672541    3      1      
iter:   5  22:55:05  -4.59  -3.39  -608.670770    2      1      
iter:   6  22:57:55  -4.82  -3.81  -608.670750    2      1      
iter:   7  23:00:44  -5.15  -3.91  -608.670519    2      1      
iter:   8  23:03:34  -5.31  -4.14  -608.670868    2      1      
iter:   9  23:06:24  -5.42  -3.90  -608.670467    2      1      
iter:  10  23:09:14  -5.77  -4.11  -608.670548    2      1      
iter:  11  23:11:53  -5.91  -4.47  -608.670556    2      1      
iter:  12  23:14:44  -6.08  -4.32  -608.670649    2      1      
iter:  13  23:17:33  -6.35  -4.29  -608.670459    2      1      
iter:  14  23:20:23  -6.46  -4.11  -608.670548    2      1      
iter:  15  23:23:14  -6.69  -4.78  -608.670521    2      1      
iter:  16  23:26:04  -6.91  -4.66  -608.670529    2      1      
iter:  17  23:28:53  -7.13  -4.70  -608.670535    2      1      
iter:  18  23:31:44  -7.34  -4.83  -608.670557    2      1      
iter:  19  23:34:34  -7.71  -4.99  -608.670508    2      1      

Converged after 19 iterations.

Dipole moment: (-55.737897, -34.739422, -0.593196) |e|*Ang

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

Kinetic:       +571.631569
Potential:     -660.488822
External:        +0.000000
XC:            -546.052354
Entropy (-ST):   -1.747462
Local:          +27.112830
--------------------------
Free energy:   -609.544239
Extrapolated:  -608.670508

Fermi level: -5.71803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.76467    0.13656
  0   310     -5.74498    0.12599
  0   311     -5.74201    0.12437
  0   312     -5.70800    0.10554

  1   309     -5.90301    0.38404
  1   310     -5.86886    0.36391
  1   311     -5.84271    0.34522
  1   312     -5.81757    0.32451



Forces in eV/Ang:
  0 O     0.00000   -0.00501    0.08309
  1 Re   -0.00000    0.15002   -2.95291
  2 Re    0.00000   -0.02565    1.95543
  3 O     3.38073    0.00255   -0.49138
  4 O    -3.38073    0.00255   -0.49138
  5 O     0.00000   -0.13650    3.49428
  6 O    -0.00000    0.10400   -3.01372
  7 Re    0.00000   -0.04051   -0.25061
  8 Re   -0.00000    0.30051   -0.97161
  9 O     3.43853   -0.05530   -0.16234
 10 O    -3.43853   -0.05530   -0.16234
 11 O    -0.00000    0.20349    2.72781
 12 O    -0.00000    0.01942    0.03231
 13 Re    0.00000   -0.17307   -0.04718
 14 Re    0.00000   -0.02442   -0.00975
 15 O    -0.00277    0.00795    0.00573
 16 O     0.00277    0.00795    0.00573
 17 O     0.00000   -0.44166    0.28807
 18 O     0.00000   -0.01798    0.02760
 19 Re    0.00000   -0.07298    0.15144
 20 Re   -0.00000    1.43042    0.37953
 21 O     0.11578    0.16741    0.14263
 22 O    -0.11578    0.16741    0.14263
 23 O     0.00000   -0.01940   -0.14960
 24 O    -0.00000    0.02273    0.11433
 25 Re    0.00000   -0.00743   -2.99193
 26 Re    0.00000   -0.00336    2.05817
 27 O     3.38433   -0.04336   -0.45273
 28 O    -3.38433   -0.04336   -0.45273
 29 O    -0.00000    0.08255    3.49320
 30 O     0.00000   -0.02542   -3.06368
 31 Re    0.00000   -0.04987   -0.21820
 32 Re    0.00000   -0.24202   -1.10447
 33 O     3.58274   -0.04422   -0.26083
 34 O    -3.58274   -0.04422   -0.26083
 35 O     0.00000   -0.04903    2.92206
 36 O     0.00000   -0.05259    0.06482
 37 Re   -0.00000    0.40029    0.17646
 38 Re    0.00000   -0.03186    0.01378
 39 O    -0.00633   -0.02088   -0.01639
 40 O     0.00633   -0.02088   -0.01639
 41 O     0.00000   -0.16924   -0.39611
 42 O    -0.00000    0.03425   -0.05744
 43 Re    0.00000   -0.18161    0.11279
 44 Re    0.00000   -0.53689   -2.37325
 45 O     0.46889   -0.32685   -0.25035
 46 O    -0.46889   -0.32685   -0.25035
 47 O    -0.00000    0.01940   -0.02134
 48 O     0.00000   -0.01860    0.14537
 49 Re    0.00000   -0.11286   -2.95206
 50 Re   -0.00000    0.02578    1.95214
 51 O     3.38219    0.04189   -0.45259
 52 O    -3.38219    0.04189   -0.45259
 53 O     0.00000   -0.00260    3.47606
 54 O     0.00000   -0.07573   -3.01356
 55 Re   -0.00000    0.07554   -0.17170
 56 Re   -0.00000    0.01490   -0.33628
 57 O     3.41918    0.08839   -0.14475
 58 O    -3.41918    0.08839   -0.14475
 59 O     0.00000   -0.10777    2.64591
 60 O     0.00000   -0.00391   -0.16788
 61 Re   -0.00000    0.07057   -0.03544
 62 Re    0.00000    0.00183    0.01925
 63 O    -0.00673    0.00066   -0.01852
 64 O     0.00673    0.00066   -0.01852
 65 O    -0.00000    0.14097    0.13410
 66 O     0.00000   -0.00947   -0.01120
 67 Re   -0.00000    0.14478    0.01975
 68 Re    0.00000   -0.27317    0.48501
 69 O     0.17709   -0.14235    0.42816
 70 O    -0.17709   -0.14235    0.42816
 71 O    -0.00000    0.03163   -0.15521
 72 N    -0.00000    0.63761    0.08768
 73 N     0.00000   -0.06628   -0.34485
 74 O     0.00000   -0.19918   -0.48261
 75 O     0.00000   -0.11074    1.48459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.581606   24.556467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.039729   24.972412    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.841395   26.152364    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.573215   25.306880    ( 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  23:41:19  -3.05   +inf  -608.797083    3      1      
iter:   2  23:44:09  -2.55  -2.51  -614.524330    3      1      
iter:   3  23:47:00  -2.95  -1.63  -608.702223    3      1      
iter:   4  23:49:50  -3.57  -2.96  -608.692121    2      1      
iter:   5  23:52:40  -3.92  -3.45  -608.693155    3      1      
iter:   6  23:55:30  -4.33  -3.43  -608.691081    2      1      
iter:   7  23:58:20  -4.73  -3.71  -608.690591    2      1      
iter:   8  00:01:10  -4.90  -3.99  -608.690564    2      1      
iter:   9  00:04:00  -5.25  -4.02  -608.690236    2      1      
iter:  10  00:06:41  -5.42  -3.82  -608.690469    2      1      
iter:  11  00:09:31  -5.58  -4.07  -608.690748    2      1      
iter:  12  00:12:21  -5.63  -3.86  -608.690301    2      1      
iter:  13  00:15:11  -5.90  -4.24  -608.690195    2      1      
iter:  14  00:18:01  -6.22  -4.14  -608.690273    2      1      
iter:  15  00:20:51  -6.51  -4.57  -608.690210    2      1      
iter:  16  00:23:42  -6.50  -4.35  -608.690300    2      1      
iter:  17  00:26:31  -6.64  -4.68  -608.690358    2      1      
iter:  18  00:29:20  -6.97  -4.54  -608.690286    2      1      
iter:  19  00:32:08  -7.42  -4.77  -608.690264    2      1      

Converged after 19 iterations.

Dipole moment: (-55.738022, -34.736905, -0.602861) |e|*Ang

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

Kinetic:       +571.283416
Potential:     -660.197602
External:        +0.000000
XC:            -546.012952
Entropy (-ST):   -1.747430
Local:          +27.110589
--------------------------
Free energy:   -609.563978
Extrapolated:  -608.690264

Fermi level: -5.72677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.77342    0.13657
  0   310     -5.75366    0.12596
  0   311     -5.75070    0.12434
  0   312     -5.71669    0.10552

  1   309     -5.91136    0.38384
  1   310     -5.87743    0.36380
  1   311     -5.85175    0.34545
  1   312     -5.82656    0.32473



Forces in eV/Ang:
  0 O     0.00000   -0.00512    0.08382
  1 Re   -0.00000    0.15018   -2.95282
  2 Re    0.00000   -0.02561    1.95803
  3 O     3.38079    0.00253   -0.49105
  4 O    -3.38079    0.00253   -0.49105
  5 O     0.00000   -0.13699    3.49460
  6 O    -0.00000    0.10415   -3.01222
  7 Re    0.00000   -0.04061   -0.25028
  8 Re   -0.00000    0.30146   -0.97017
  9 O     3.43818   -0.05533   -0.16193
 10 O    -3.43818   -0.05533   -0.16193
 11 O    -0.00000    0.20336    2.72740
 12 O    -0.00000    0.01904    0.03024
 13 Re    0.00000   -0.17141   -0.05103
 14 Re    0.00000   -0.02440   -0.00986
 15 O    -0.00274    0.00787    0.00600
 16 O     0.00274    0.00787    0.00600
 17 O     0.00000   -0.44185    0.27706
 18 O     0.00000   -0.01767    0.02918
 19 Re    0.00000   -0.07329    0.15138
 20 Re   -0.00000    1.44269    0.41506
 21 O     0.11816    0.16658    0.13921
 22 O    -0.11816    0.16658    0.13921
 23 O     0.00000   -0.02008   -0.15342
 24 O    -0.00000    0.02269    0.11483
 25 Re    0.00000   -0.00688   -2.99182
 26 Re    0.00000   -0.00342    2.06072
 27 O     3.38434   -0.04336   -0.45240
 28 O    -3.38434   -0.04336   -0.45240
 29 O    -0.00000    0.08264    3.49404
 30 O     0.00000   -0.02542   -3.06208
 31 Re    0.00000   -0.04990   -0.21800
 32 Re    0.00000   -0.24226   -1.10352
 33 O     3.58268   -0.04424   -0.26041
 34 O    -3.58268   -0.04424   -0.26041
 35 O     0.00000   -0.04910    2.92209
 36 O     0.00000   -0.05176    0.06329
 37 Re   -0.00000    0.39741    0.18241
 38 Re    0.00000   -0.03163    0.01438
 39 O    -0.00587   -0.02064   -0.01596
 40 O     0.00587   -0.02064   -0.01596
 41 O     0.00000   -0.16325   -0.40667
 42 O    -0.00000    0.03441   -0.05797
 43 Re    0.00000   -0.18039    0.11441
 44 Re    0.00000   -0.53548   -2.34403
 45 O     0.47198   -0.32139   -0.25641
 46 O    -0.47198   -0.32139   -0.25641
 47 O    -0.00000    0.01874   -0.02529
 48 O     0.00000   -0.01851    0.14613
 49 Re    0.00000   -0.11362   -2.95192
 50 Re   -0.00000    0.02576    1.95468
 51 O     3.38225    0.04192   -0.45224
 52 O    -3.38225    0.04192   -0.45224
 53 O     0.00000   -0.00214    3.47606
 54 O     0.00000   -0.07582   -3.01210
 55 Re   -0.00000    0.07569   -0.17145
 56 Re   -0.00000    0.01435   -0.33514
 57 O     3.41900    0.08850   -0.14434
 58 O    -3.41900    0.08850   -0.14434
 59 O     0.00000   -0.10771    2.64595
 60 O     0.00000   -0.00347   -0.16870
 61 Re   -0.00000    0.06734   -0.03446
 62 Re    0.00000    0.00170    0.01994
 63 O    -0.00671    0.00056   -0.01815
 64 O     0.00671    0.00056   -0.01815
 65 O    -0.00000    0.14269    0.13751
 66 O     0.00000   -0.00934   -0.01106
 67 Re   -0.00000    0.14463    0.02189
 68 Re    0.00000   -0.27710    0.48627
 69 O     0.17939   -0.14317    0.42815
 70 O    -0.17939   -0.14317    0.42815
 71 O    -0.00000    0.03184   -0.15812
 72 N    -0.00000    0.81383    0.12825
 73 N     0.00000    0.00110   -0.28502
 74 O     0.00000   -0.19875   -0.49457
 75 O     0.00000   -0.19405    1.36554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.577953   24.556791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.042815   24.973614    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.842621   26.153500    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.573222   25.303164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:38:18  -3.67   +inf  -608.843323    3      1      
iter:   2  00:41:08  -2.37  -2.41  -617.503243    3      1      
iter:   3  00:43:59  -2.77  -1.55  -608.721393    3      1      
iter:   4  00:46:49  -3.32  -2.70  -608.683822    2      1      
iter:   5  00:49:40  -3.78  -3.33  -608.682234    3      1      
iter:   6  00:52:31  -4.20  -3.71  -608.681798    2      1      
iter:   7  00:55:21  -4.55  -3.95  -608.681538    2      1      
iter:   8  00:58:11  -4.78  -4.01  -608.681239    2      1      
iter:   9  01:01:02  -5.04  -4.22  -608.681057    2      1      
iter:  10  01:03:41  -5.26  -3.99  -608.681195    2      1      
iter:  11  01:06:32  -5.63  -4.31  -608.681098    2      1      
iter:  12  01:09:21  -5.89  -4.31  -608.681000    2      1      
iter:  13  01:12:11  -6.08  -4.03  -608.681048    2      1      
iter:  14  01:15:02  -6.23  -4.43  -608.681113    2      1      
iter:  15  01:17:52  -6.48  -4.59  -608.681047    2      1      
iter:  16  01:20:42  -6.64  -4.59  -608.681101    2      1      
iter:  17  01:23:32  -6.89  -4.82  -608.681088    2      1      
iter:  18  01:26:21  -7.12  -4.90  -608.681045    2      1      
iter:  19  01:29:09  -7.18  -4.63  -608.681098    2      1      
iter:  20  01:31:50  -7.34  -4.95  -608.681112    2      1      
iter:  21  01:34:35  -7.60  -4.86  -608.681075    2      1      

Converged after 21 iterations.

Dipole moment: (-55.737953, -34.732768, -0.605942) |e|*Ang

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

Kinetic:       +571.206933
Potential:     -660.095203
External:        +0.000000
XC:            -546.032198
Entropy (-ST):   -1.747335
Local:          +27.113059
--------------------------
Free energy:   -609.554743
Extrapolated:  -608.681075

Fermi level: -5.73015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.77656    0.13644
  0   310     -5.75691    0.12589
  0   311     -5.75428    0.12445
  0   312     -5.72032    0.10565

  1   309     -5.91514    0.38405
  1   310     -5.88112    0.36400
  1   311     -5.85444    0.34492
  1   312     -5.83040    0.32513



Forces in eV/Ang:
  0 O     0.00000   -0.00506    0.08363
  1 Re   -0.00000    0.15036   -2.95348
  2 Re    0.00000   -0.02562    1.95473
  3 O     3.38063    0.00255   -0.49194
  4 O    -3.38063    0.00255   -0.49194
  5 O     0.00000   -0.13690    3.49432
  6 O    -0.00000    0.10401   -3.01409
  7 Re    0.00000   -0.04047   -0.25071
  8 Re   -0.00000    0.30126   -0.97120
  9 O     3.43812   -0.05534   -0.16222
 10 O    -3.43812   -0.05534   -0.16222
 11 O    -0.00000    0.20350    2.72712
 12 O    -0.00000    0.02017    0.03143
 13 Re    0.00000   -0.17164   -0.05168
 14 Re    0.00000   -0.02425   -0.01087
 15 O    -0.00245    0.00787    0.00530
 16 O     0.00245    0.00787    0.00530
 17 O     0.00000   -0.44221    0.27485
 18 O     0.00000   -0.01710    0.02815
 19 Re    0.00000   -0.07302    0.15308
 20 Re   -0.00000    1.44582    0.41337
 21 O     0.11735    0.16789    0.14067
 22 O    -0.11735    0.16789    0.14067
 23 O     0.00000   -0.01840   -0.15504
 24 O    -0.00000    0.02276    0.11484
 25 Re    0.00000   -0.00742   -2.99260
 26 Re    0.00000   -0.00337    2.05751
 27 O     3.38423   -0.04336   -0.45330
 28 O    -3.38423   -0.04336   -0.45330
 29 O    -0.00000    0.08273    3.49331
 30 O     0.00000   -0.02534   -3.06380
 31 Re    0.00000   -0.05013   -0.21830
 32 Re    0.00000   -0.24191   -1.10323
 33 O     3.58293   -0.04426   -0.26083
 34 O    -3.58293   -0.04426   -0.26083
 35 O     0.00000   -0.04901    2.92101
 36 O     0.00000   -0.05180    0.06267
 37 Re   -0.00000    0.39323    0.17957
 38 Re    0.00000   -0.03187    0.01371
 39 O    -0.00621   -0.02074   -0.01651
 40 O     0.00621   -0.02074   -0.01651
 41 O     0.00000   -0.16939   -0.38555
 42 O    -0.00000    0.03359   -0.05740
 43 Re    0.00000   -0.18143    0.11592
 44 Re    0.00000   -0.53845   -2.33226
 45 O     0.46753   -0.32395   -0.25925
 46 O    -0.46753   -0.32395   -0.25925
 47 O    -0.00000    0.01959   -0.02470
 48 O     0.00000   -0.01859    0.14621
 49 Re    0.00000   -0.11317   -2.95263
 50 Re   -0.00000    0.02575    1.95145
 51 O     3.38212    0.04189   -0.45316
 52 O    -3.38212    0.04189   -0.45316
 53 O     0.00000   -0.00250    3.47585
 54 O     0.00000   -0.07584   -3.01398
 55 Re   -0.00000    0.07575   -0.17192
 56 Re   -0.00000    0.01427   -0.33611
 57 O     3.41909    0.08850   -0.14480
 58 O    -3.41909    0.08850   -0.14480
 59 O     0.00000   -0.10773    2.64542
 60 O     0.00000   -0.00560   -0.16823
 61 Re   -0.00000    0.07516   -0.03800
 62 Re    0.00000    0.00172    0.01860
 63 O    -0.00689    0.00067   -0.01843
 64 O     0.00689    0.00067   -0.01843
 65 O    -0.00000    0.14134    0.13423
 66 O     0.00000   -0.01021   -0.01135
 67 Re   -0.00000    0.14430    0.02233
 68 Re    0.00000   -0.26886    0.48738
 69 O     0.17363   -0.14393    0.42869
 70 O    -0.17363   -0.14393    0.42869
 71 O    -0.00000    0.03073   -0.15783
 72 N    -0.00000    0.78135    0.11299
 73 N     0.00000   -0.05142   -0.34851
 74 O     0.00000   -0.19547   -0.44139
 75 O     0.00000   -0.16067    1.40215

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.570894   24.557497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.045904   24.974793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.843277   26.155233    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.572624   25.297609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:56  -3.40   +inf  -608.689735    2      1      
iter:   2  01:43:45  -3.21  -2.86  -609.796401    3      1      
iter:   3  01:46:36  -3.50  -1.98  -608.672442    3      1      
iter:   4  01:49:25  -4.09  -3.27  -608.668307    2      1      
iter:   5  01:52:15  -4.56  -3.57  -608.667309    2      1      
iter:   6  01:55:05  -4.76  -4.01  -608.667153    2      1      
iter:   7  01:57:55  -4.91  -4.03  -608.667062    2      1      
iter:   8  02:00:34  -5.21  -4.18  -608.667206    2      1      
iter:   9  02:03:24  -5.32  -3.53  -608.667480    2      1      
iter:  10  02:06:14  -5.56  -3.80  -608.666892    2      1      
iter:  11  02:09:04  -5.83  -3.95  -608.666804    2      1      
iter:  12  02:11:53  -6.04  -4.26  -608.666821    2      1      
iter:  13  02:14:43  -6.14  -4.51  -608.666863    2      1      
iter:  14  02:17:33  -6.28  -4.46  -608.666759    2      1      
iter:  15  02:20:23  -6.44  -4.35  -608.666917    2      1      
iter:  16  02:23:13  -6.85  -4.37  -608.666795    2      1      
iter:  17  02:26:03  -6.88  -4.54  -608.666835    2      1      
iter:  18  02:28:49  -6.96  -4.71  -608.666850    2      1      
iter:  19  02:31:16  -7.03  -4.86  -608.666883    2      1      
iter:  20  02:33:52  -7.26  -4.62  -608.666840    2      1      
iter:  21  02:36:27  -7.50  -4.98  -608.666873    2      1      

Converged after 21 iterations.

Dipole moment: (-55.737868, -34.725668, -0.612627) |e|*Ang

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

Kinetic:       +570.897190
Potential:     -659.771996
External:        +0.000000
XC:            -546.030667
Entropy (-ST):   -1.747059
Local:          +27.112129
--------------------------
Free energy:   -609.540403
Extrapolated:  -608.666873

Fermi level: -5.73677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.78284    0.13627
  0   310     -5.76343    0.12584
  0   311     -5.76120    0.12462
  0   312     -5.72731    0.10586

  1   309     -5.92232    0.38434
  1   310     -5.88822    0.36433
  1   311     -5.85982    0.34396
  1   312     -5.83787    0.32588



Forces in eV/Ang:
  0 O     0.00000   -0.00492    0.08429
  1 Re   -0.00000    0.15081   -2.95476
  2 Re    0.00000   -0.02561    1.95325
  3 O     3.37996    0.00258   -0.49233
  4 O    -3.37996    0.00258   -0.49233
  5 O     0.00000   -0.13685    3.49302
  6 O    -0.00000    0.10392   -3.01670
  7 Re    0.00000   -0.04025   -0.25159
  8 Re   -0.00000    0.30115   -0.97322
  9 O     3.43804   -0.05533   -0.16255
 10 O    -3.43804   -0.05533   -0.16255
 11 O    -0.00000    0.20363    2.72657
 12 O    -0.00000    0.02195    0.03328
 13 Re    0.00000   -0.17184   -0.05170
 14 Re    0.00000   -0.02425   -0.01116
 15 O    -0.00196    0.00784    0.00504
 16 O     0.00196    0.00784    0.00504
 17 O     0.00000   -0.44373    0.27327
 18 O     0.00000   -0.01663    0.02718
 19 Re    0.00000   -0.07256    0.15406
 20 Re   -0.00000    1.44861    0.40535
 21 O     0.11613    0.16939    0.14208
 22 O    -0.11613    0.16939    0.14208
 23 O     0.00000   -0.01570   -0.15968
 24 O    -0.00000    0.02285    0.11579
 25 Re    0.00000   -0.00830   -2.99393
 26 Re    0.00000   -0.00335    2.05614
 27 O     3.38359   -0.04338   -0.45368
 28 O    -3.38359   -0.04338   -0.45368
 29 O    -0.00000    0.08287    3.49141
 30 O     0.00000   -0.02528   -3.06628
 31 Re    0.00000   -0.05044   -0.21919
 32 Re    0.00000   -0.24143   -1.10298
 33 O     3.58335   -0.04430   -0.26140
 34 O    -3.58335   -0.04430   -0.26140
 35 O     0.00000   -0.04885    2.91929
 36 O     0.00000   -0.05185    0.06161
 37 Re   -0.00000    0.38609    0.17523
 38 Re    0.00000   -0.03197    0.01418
 39 O    -0.00680   -0.02067   -0.01671
 40 O     0.00680   -0.02067   -0.01671
 41 O     0.00000   -0.18057   -0.34849
 42 O    -0.00000    0.03258   -0.05625
 43 Re    0.00000   -0.18313    0.11865
 44 Re    0.00000   -0.52897   -2.28175
 45 O     0.46165   -0.32684   -0.26436
 46 O    -0.46165   -0.32684   -0.26436
 47 O    -0.00000    0.02052   -0.02594
 48 O     0.00000   -0.01875    0.14730
 49 Re    0.00000   -0.11259   -2.95398
 50 Re   -0.00000    0.02573    1.95002
 51 O     3.38152    0.04187   -0.45356
 52 O    -3.38152    0.04187   -0.45356
 53 O     0.00000   -0.00298    3.47459
 54 O     0.00000   -0.07600   -3.01658
 55 Re   -0.00000    0.07581   -0.17300
 56 Re   -0.00000    0.01412   -0.33807
 57 O     3.41932    0.08848   -0.14540
 58 O    -3.41932    0.08848   -0.14540
 59 O     0.00000   -0.10768    2.64443
 60 O     0.00000   -0.00978   -0.16689
 61 Re   -0.00000    0.08821   -0.04186
 62 Re    0.00000    0.00182    0.01789
 63 O    -0.00738    0.00066   -0.01815
 64 O     0.00738    0.00066   -0.01815
 65 O    -0.00000    0.13983    0.13021
 66 O     0.00000   -0.01128   -0.01114
 67 Re   -0.00000    0.14368    0.02247
 68 Re    0.00000   -0.25743    0.48882
 69 O     0.16454   -0.14544    0.42802
 70 O    -0.16454   -0.14544    0.42802
 71 O    -0.00000    0.02959   -0.15941
 72 N    -0.00000    0.75662    0.12473
 73 N     0.00000   -0.06962   -0.41860
 74 O     0.00000   -0.18087   -0.42147
 75 O     0.00000   -0.13971    1.37402

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.530908   24.558549    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.060262   24.974075    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.847234   26.158961    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.569144   25.264501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:42:17  -1.94   +inf  -608.701000    3      1      
iter:   2  02:44:54  -2.32  -2.52  -613.045517    4      1      
iter:   3  02:47:30  -2.67  -1.71  -608.626333    3      1      
iter:   4  02:50:07  -3.05  -3.00  -608.634831    3      1      
iter:   5  02:52:43  -3.27  -2.82  -608.624440    3      1      
iter:   6  02:55:10  -3.60  -2.82  -608.612274    2      1      
iter:   7  02:57:47  -3.83  -3.12  -608.608858    2      1      
iter:   8  03:00:24  -3.91  -3.22  -608.613351    2      1      
iter:   9  03:03:01  -3.76  -2.95  -608.667151    3      1      
iter:  10  03:05:37  -4.00  -2.61  -608.605166    3      1      
iter:  11  03:08:14  -4.23  -3.34  -608.603845    2      1      
iter:  12  03:10:50  -4.58  -3.57  -608.603241    2      1      
iter:  13  03:13:27  -4.75  -3.66  -608.602967    2      1      
iter:  14  03:16:04  -4.72  -3.77  -608.602538    2      1      
iter:  15  03:18:40  -5.05  -3.72  -608.605661    2      1      
iter:  16  03:21:16  -5.29  -3.32  -608.602559    2      1      
iter:  17  03:23:45  -5.48  -4.05  -608.602628    2      1      
iter:  18  03:26:21  -5.69  -3.99  -608.602528    2      1      
iter:  19  03:28:58  -5.77  -4.17  -608.602687    2      1      
iter:  20  03:31:34  -5.84  -3.96  -608.602438    2      1      
iter:  21  03:34:11  -6.06  -4.28  -608.602673    2      1      
iter:  22  03:36:48  -6.18  -4.04  -608.602320    2      1      
iter:  23  03:39:24  -6.30  -4.11  -608.602399    2      1      
iter:  24  03:42:01  -6.44  -4.43  -608.602364    2      1      
iter:  25  03:44:37  -6.73  -4.53  -608.602412    2      1      
iter:  26  03:47:10  -6.95  -4.72  -608.602362    2      1      
iter:  27  03:49:39  -7.10  -4.58  -608.602406    2      1      
iter:  28  03:52:14  -7.26  -4.90  -608.602370    2      1      
iter:  29  03:54:49  -7.41  -4.71  -608.602402    2      1      

Converged after 29 iterations.

Dipole moment: (-55.737372, -34.683001, -0.660161) |e|*Ang

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

Kinetic:       +569.057996
Potential:     -657.866157
External:        +0.000000
XC:            -546.034097
Entropy (-ST):   -1.744028
Local:          +27.111869
--------------------------
Free energy:   -609.474416
Extrapolated:  -608.602402

Fermi level: -5.78103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.82578    0.13557
  0   310     -5.80797    0.12599
  0   311     -5.80581    0.12481
  0   312     -5.77189    0.10603

  1   309     -5.96815    0.38515
  1   310     -5.93660    0.36699
  1   311     -5.89689    0.33825
  1   312     -5.88586    0.32909



Forces in eV/Ang:
  0 O     0.00000   -0.00434    0.08358
  1 Re   -0.00000    0.15418   -2.95520
  2 Re    0.00000   -0.02559    1.95526
  3 O     3.38015    0.00269   -0.49271
  4 O    -3.38015    0.00269   -0.49271
  5 O     0.00000   -0.13750    3.49555
  6 O    -0.00000    0.10436   -3.01380
  7 Re    0.00000   -0.03921   -0.24957
  8 Re   -0.00000    0.30323   -0.97704
  9 O     3.43712   -0.05542   -0.16102
 10 O    -3.43712   -0.05542   -0.16102
 11 O    -0.00000    0.20372    2.72463
 12 O    -0.00000    0.03286    0.04435
 13 Re    0.00000   -0.16701   -0.05152
 14 Re    0.00000   -0.02334   -0.00970
 15 O     0.00171    0.00725    0.00490
 16 O    -0.00171    0.00725    0.00490
 17 O     0.00000   -0.45012    0.26184
 18 O     0.00000   -0.01449    0.02464
 19 Re    0.00000   -0.07281    0.16063
 20 Re   -0.00000    1.45172    0.37759
 21 O     0.10627    0.17777    0.15120
 22 O    -0.10627    0.17777    0.15120
 23 O     0.00000   -0.00099   -0.18978
 24 O    -0.00000    0.02315    0.11679
 25 Re    0.00000   -0.01296   -2.99472
 26 Re    0.00000   -0.00332    2.05845
 27 O     3.38395   -0.04349   -0.45401
 28 O    -3.38395   -0.04349   -0.45401
 29 O    -0.00000    0.08414    3.49147
 30 O     0.00000   -0.02502   -3.06226
 31 Re    0.00000   -0.05221   -0.21780
 32 Re    0.00000   -0.24000   -1.09445
 33 O     3.58559   -0.04464   -0.26153
 34 O    -3.58559   -0.04464   -0.26153
 35 O     0.00000   -0.04799    2.91281
 36 O     0.00000   -0.05102    0.05483
 37 Re   -0.00000    0.34301    0.15643
 38 Re    0.00000   -0.03261    0.01916
 39 O    -0.01127   -0.01998   -0.01808
 40 O     0.01127   -0.01998   -0.01808
 41 O     0.00000   -0.25372   -0.14168
 42 O    -0.00000    0.02514   -0.05306
 43 Re    0.00000   -0.19377    0.14380
 44 Re    0.00000   -0.39660   -2.01591
 45 O     0.43148   -0.34524   -0.29438
 46 O    -0.43148   -0.34524   -0.29438
 47 O    -0.00000    0.02428   -0.03472
 48 O     0.00000   -0.01937    0.14940
 49 Re    0.00000   -0.11019   -2.95474
 50 Re   -0.00000    0.02579    1.95219
 51 O     3.38209    0.04183   -0.45406
 52 O    -3.38209    0.04183   -0.45406
 53 O     0.00000   -0.00597    3.47585
 54 O     0.00000   -0.07769   -3.01371
 55 Re   -0.00000    0.07604   -0.17267
 56 Re   -0.00000    0.01288   -0.34605
 57 O     3.42087    0.08845   -0.14563
 58 O    -3.42087    0.08845   -0.14563
 59 O     0.00000   -0.10636    2.64155
 60 O     0.00000   -0.03750   -0.15277
 61 Re   -0.00000    0.15590   -0.05430
 62 Re    0.00000    0.00130    0.01518
 63 O    -0.01083    0.00112   -0.01656
 64 O     0.01083    0.00112   -0.01656
 65 O    -0.00000    0.13837    0.11281
 66 O     0.00000   -0.01456   -0.00920
 67 Re   -0.00000    0.14395    0.03581
 68 Re    0.00000   -0.20817    0.49856
 69 O     0.10988   -0.14746    0.42153
 70 O    -0.10988   -0.14746    0.42153
 71 O    -0.00000    0.02314   -0.16955
 72 N    -0.00000    0.42468    0.02902
 73 N    -0.00000    0.15159   -0.59230
 74 O     0.00000   -0.17443   -0.29721
 75 O     0.00000   -0.12091    1.15334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.502586   24.558066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.073356   24.974039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.852849   26.166110    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.569138   25.242506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:00:39  -2.15   +inf  -608.618377    3      1      
iter:   2  04:03:15  -2.71  -2.90  -609.157966    3      1      
iter:   3  04:05:51  -2.93  -2.12  -608.838905    3      1      
iter:   4  04:08:26  -3.28  -2.30  -608.583130    3      1      
iter:   5  04:10:55  -3.58  -3.14  -608.578300    2      1      
iter:   6  04:13:32  -3.74  -3.16  -608.574477    2      1      
iter:   7  04:16:08  -4.02  -3.26  -608.578617    3      1      
iter:   8  04:18:44  -4.05  -3.07  -608.571236    3      1      
iter:   9  04:21:21  -4.15  -3.50  -608.570365    2      1      
iter:  10  04:23:57  -4.15  -3.62  -608.582364    2      1      
iter:  11  04:26:33  -4.60  -2.99  -608.569934    2      1      
iter:  12  04:29:10  -4.83  -3.54  -608.569798    2      1      
iter:  13  04:31:46  -4.90  -3.84  -608.570211    2      1      
iter:  14  04:34:13  -5.07  -3.53  -608.569760    2      1      
iter:  15  04:36:50  -5.18  -3.90  -608.569640    2      1      
iter:  16  04:39:26  -5.37  -4.12  -608.570320    2      1      
iter:  17  04:42:03  -5.85  -3.69  -608.569519    2      1      
iter:  18  04:44:39  -5.83  -4.12  -608.569665    2      1      
iter:  19  04:47:16  -5.81  -4.18  -608.569573    2      1      
iter:  20  04:49:52  -5.90  -4.00  -608.569747    2      1      
iter:  21  04:52:28  -6.12  -4.10  -608.569641    2      1      
iter:  22  04:55:04  -6.17  -4.48  -608.569776    2      1      
iter:  23  04:57:39  -6.41  -4.15  -608.569525    2      1      
iter:  24  05:00:05  -6.64  -4.40  -608.569622    2      1      
iter:  25  05:02:40  -6.69  -4.73  -608.569566    2      1      
iter:  26  05:05:15  -7.30  -4.58  -608.569631    2      1      
iter:  27  05:07:49  -7.23  -4.67  -608.569582    2      1      
iter:  28  05:10:24  -7.31  -4.91  -608.569600    2      1      
iter:  29  05:12:59  -7.58  -4.99  -608.569575    1      1      

Converged after 29 iterations.

Dipole moment: (-55.737007, -34.645523, -0.712177) |e|*Ang

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

Kinetic:       +567.070350
Potential:     -655.974709
External:        +0.000000
XC:            -545.911227
Entropy (-ST):   -1.740205
Local:          +27.116113
--------------------------
Free energy:   -609.439677
Extrapolated:  -608.569575

Fermi level: -5.82999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.87379    0.13506
  0   310     -5.85710    0.12608
  0   311     -5.85508    0.12498
  0   312     -5.82115    0.10620

  1   309     -6.01825    0.38574
  1   310     -5.98888    0.36909
  1   311     -5.94148    0.33468
  1   312     -5.93679    0.33076



Forces in eV/Ang:
  0 O     0.00000   -0.00407    0.08417
  1 Re   -0.00000    0.15637   -2.95670
  2 Re    0.00000   -0.02545    1.95448
  3 O     3.37923    0.00274   -0.49212
  4 O    -3.37923    0.00274   -0.49212
  5 O     0.00000   -0.13825    3.49581
  6 O    -0.00000    0.10472   -3.01610
  7 Re    0.00000   -0.03856   -0.24855
  8 Re   -0.00000    0.30544   -0.97977
  9 O     3.43631   -0.05554   -0.16002
 10 O    -3.43631   -0.05554   -0.16002
 11 O    -0.00000    0.20394    2.72308
 12 O    -0.00000    0.03939    0.05061
 13 Re    0.00000   -0.16095   -0.05076
 14 Re    0.00000   -0.02216   -0.00723
 15 O     0.00444    0.00672    0.00575
 16 O    -0.00444    0.00672    0.00575
 17 O     0.00000   -0.44701    0.25056
 18 O     0.00000   -0.01191    0.02424
 19 Re    0.00000   -0.07306    0.16893
 20 Re   -0.00000    1.43557    0.35914
 21 O     0.09835    0.18772    0.15790
 22 O    -0.09835    0.18772    0.15790
 23 O    -0.00000    0.01070   -0.21694
 24 O    -0.00000    0.02323    0.11839
 25 Re    0.00000   -0.01570   -2.99655
 26 Re    0.00000   -0.00331    2.05756
 27 O     3.38322   -0.04359   -0.45332
 28 O    -3.38322   -0.04359   -0.45332
 29 O    -0.00000    0.08499    3.49118
 30 O     0.00000   -0.02496   -3.06341
 31 Re    0.00000   -0.05361   -0.21788
 32 Re    0.00000   -0.23871   -1.08839
 33 O     3.58735   -0.04485   -0.26176
 34 O    -3.58735   -0.04485   -0.26176
 35 O     0.00000   -0.04743    2.90833
 36 O     0.00000   -0.04826    0.04682
 37 Re   -0.00000    0.31037    0.14769
 38 Re    0.00000   -0.03365    0.02613
 39 O    -0.01537   -0.01958   -0.01840
 40 O     0.01537   -0.01958   -0.01840
 41 O     0.00000   -0.30345   -0.00706
 42 O    -0.00000    0.01869   -0.05350
 43 Re    0.00000   -0.19867    0.17079
 44 Re    0.00000   -0.26965   -1.77651
 45 O     0.40184   -0.35868   -0.30568
 46 O    -0.40184   -0.35868   -0.30568
 47 O    -0.00000    0.02550   -0.04604
 48 O     0.00000   -0.01966    0.15171
 49 Re    0.00000   -0.10865   -2.95620
 50 Re   -0.00000    0.02580    1.95135
 51 O     3.38141    0.04183   -0.45352
 52 O    -3.38141    0.04183   -0.45352
 53 O     0.00000   -0.00815    3.47565
 54 O     0.00000   -0.07886   -3.01559
 55 Re   -0.00000    0.07628   -0.17331
 56 Re   -0.00000    0.01146   -0.35526
 57 O     3.42269    0.08838   -0.14594
 58 O    -3.42269    0.08838   -0.14594
 59 O     0.00000   -0.10542    2.63987
 60 O     0.00000   -0.05849   -0.13846
 61 Re   -0.00000    0.19564   -0.05357
 62 Re    0.00000    0.00123    0.01325
 63 O    -0.01344    0.00194   -0.01517
 64 O     0.01344    0.00194   -0.01517
 65 O    -0.00000    0.14298    0.10169
 66 O     0.00000   -0.01633   -0.00718
 67 Re   -0.00000    0.14354    0.05700
 68 Re    0.00000   -0.18420    0.51162
 69 O     0.07230   -0.14625    0.40968
 70 O    -0.07230   -0.14625    0.40968
 71 O    -0.00000    0.01700   -0.18068
 72 N    -0.00000    0.30956    0.01549
 73 N    -0.00000    0.22260   -0.47402
 74 O     0.00000   -0.20194   -0.46002
 75 O     0.00000   -0.18751    0.83915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.462586   24.557948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.089529   24.974159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.861438   26.173560    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.567723   25.208679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.968807   8.216498  34.634495
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:48  -1.88   +inf  -608.585259    2      1      
iter:   2  05:21:25  -2.54  -2.98  -608.590084    3      1      
iter:   3  05:23:59  -2.83  -2.84  -608.784585    3      1      
iter:   4  05:26:29  -3.04  -2.31  -608.691555    3      1      
iter:   5  05:29:05  -3.26  -2.43  -608.557550    2      1      
iter:   6  05:31:41  -3.50  -3.03  -608.549479    2      1      
iter:   7  05:34:18  -3.65  -3.38  -608.546937    2      1      
iter:   8  05:36:54  -3.62  -3.42  -608.545767    2      1      
iter:   9  05:39:30  -4.10  -3.44  -608.544575    2      1      
iter:  10  05:42:06  -4.29  -3.53  -608.549597    2      1      
iter:  11  05:44:43  -4.43  -3.16  -608.544779    2      1      
iter:  12  05:47:19  -4.62  -3.32  -608.543666    2      1      
iter:  13  05:49:48  -4.78  -3.72  -608.543588    2      1      
iter:  14  05:52:24  -5.25  -4.14  -608.543659    2      1      
iter:  15  05:55:00  -5.62  -4.11  -608.543683    2      1      
iter:  16  05:57:37  -5.65  -4.12  -608.543545    2      1      
iter:  17  06:00:13  -5.92  -4.33  -608.543494    2      1      
iter:  18  06:02:49  -6.17  -4.27  -608.543713    2      1      
iter:  19  06:05:26  -6.14  -4.19  -608.543520    2      1      
iter:  20  06:08:02  -6.60  -4.67  -608.543561    2      1      
iter:  21  06:10:33  -6.84  -4.82  -608.543464    2      1      
iter:  22  06:13:07  -7.02  -4.26  -608.543565    2      1      
iter:  23  06:15:43  -7.30  -4.89  -608.543557    2      1      
iter:  24  06:18:20  -7.48  -5.05  -608.543579    2      1      

Converged after 24 iterations.

Dipole moment: (-55.736330, -34.595862, -0.778596) |e|*Ang

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

Kinetic:       +564.976783
Potential:     -653.872120
External:        +0.000000
XC:            -545.906451
Entropy (-ST):   -1.731809
Local:          +27.124114
--------------------------
Free energy:   -609.409483
Extrapolated:  -608.543579

Fermi level: -5.89240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.93464    0.13424
  0   310     -5.91929    0.12596
  0   311     -5.91822    0.12538
  0   312     -5.88452    0.10674

  1   309     -6.08284    0.38684
  1   310     -6.05597    0.37198
  1   311     -6.00206    0.33317
  1   312     -5.99944    0.33097



Forces in eV/Ang:
  0 O     0.00000   -0.00396    0.08618
  1 Re   -0.00000    0.15831   -2.96014
  2 Re    0.00000   -0.02514    1.95566
  3 O     3.37857    0.00274   -0.49272
  4 O    -3.37857    0.00274   -0.49272
  5 O     0.00000   -0.13946    3.49534
  6 O    -0.00000    0.10528   -3.01758
  7 Re    0.00000   -0.03797   -0.24811
  8 Re   -0.00000    0.30922   -0.98260
  9 O     3.43414   -0.05613   -0.15894
 10 O    -3.43414   -0.05613   -0.15894
 11 O    -0.00000    0.20400    2.71941
 12 O    -0.00000    0.04805    0.05600
 13 Re    0.00000   -0.14748   -0.04922
 14 Re    0.00000   -0.02151   -0.00408
 15 O     0.00875    0.00577    0.00552
 16 O    -0.00875    0.00577    0.00552
 17 O     0.00000   -0.43694    0.22795
 18 O     0.00000   -0.00757    0.02115
 19 Re    0.00000   -0.07335    0.17669
 20 Re   -0.00000    1.39394    0.32524
 21 O     0.08778    0.20276    0.16503
 22 O    -0.08778    0.20276    0.16503
 23 O    -0.00000    0.02530   -0.25155
 24 O    -0.00000    0.02301    0.12157
 25 Re    0.00000   -0.01825   -3.00060
 26 Re    0.00000   -0.00336    2.05828
 27 O     3.38284   -0.04375   -0.45374
 28 O    -3.38284   -0.04375   -0.45374
 29 O    -0.00000    0.08586    3.49189
 30 O     0.00000   -0.02509   -3.06295
 31 Re    0.00000   -0.05535   -0.21959
 32 Re    0.00000   -0.23589   -1.08047
 33 O     3.58893   -0.04518   -0.26253
 34 O    -3.58893   -0.04518   -0.26253
 35 O     0.00000   -0.04675    2.90203
 36 O     0.00000   -0.04486    0.03085
 37 Re   -0.00000    0.26536    0.13889
 38 Re    0.00000   -0.03495    0.03527
 39 O    -0.02168   -0.01885   -0.02141
 40 O     0.02168   -0.01885   -0.02141
 41 O     0.00000   -0.36262    0.15766
 42 O    -0.00000    0.00853   -0.05732
 43 Re    0.00000   -0.20636    0.19813
 44 Re    0.00000   -0.08532   -1.40893
 45 O     0.36354   -0.38123   -0.31079
 46 O    -0.36354   -0.38123   -0.31079
 47 O    -0.00000    0.02765   -0.06008
 48 O     0.00000   -0.01971    0.15551
 49 Re    0.00000   -0.10653   -2.95921
 50 Re   -0.00000    0.02589    1.95208
 51 O     3.38100    0.04190   -0.45416
 52 O    -3.38100    0.04190   -0.45416
 53 O     0.00000   -0.01102    3.47567
 54 O     0.00000   -0.08032   -3.01592
 55 Re   -0.00000    0.07661   -0.17548
 56 Re   -0.00000    0.00871   -0.37119
 57 O     3.42522    0.08858   -0.14658
 58 O    -3.42522    0.08858   -0.14658
 59 O     0.00000   -0.10390    2.63652
 60 O     0.00000   -0.08690   -0.11651
 61 Re   -0.00000    0.23538   -0.04232
 62 Re    0.00000    0.00272    0.00860
 63 O    -0.01736    0.00354   -0.01592
 64 O     0.01736    0.00354   -0.01592
 65 O    -0.00000    0.15154    0.08135
 66 O     0.00000   -0.01934   -0.00679
 67 Re   -0.00000    0.14823    0.08879
 68 Re    0.00000   -0.16744    0.52794
 69 O     0.02740   -0.13547    0.38540
 70 O    -0.02740   -0.13547    0.38540
 71 O     0.00000    0.00753   -0.19467
 72 N    -0.00000    0.05038    0.11174
 73 N    -0.00000    0.31529   -0.66972
 74 O     0.00000   -0.23109   -0.40576
 75 O     0.00000   -0.12548    0.40656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.455031   24.551091    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.108373   24.938876    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.855614   26.156208    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.566846   25.212752    ( 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  06:29:38  -2.11   +inf  -608.674786    3      1      
iter:   2  06:32:15  -2.38  -2.50  -613.469994    4      1      
iter:   3  06:34:44  -2.79  -1.69  -608.615635    3      1      
iter:   4  06:37:20  -3.16  -2.74  -608.585980    3      1      
iter:   5  06:39:57  -3.40  -2.97  -608.582293    2      1      
iter:   6  06:42:34  -3.69  -2.96  -608.573590    2      1      
iter:   7  06:45:10  -3.81  -3.36  -608.570695    2      1      
iter:   8  06:47:47  -3.70  -3.27  -608.571127    2      1      
iter:   9  06:50:24  -4.11  -3.12  -608.665778    3      1      
iter:  10  06:53:01  -3.92  -2.52  -608.568104    3      1      
iter:  11  06:55:29  -4.34  -3.47  -608.568763    2      1      
iter:  12  06:58:06  -4.54  -3.30  -608.567605    2      1      
iter:  13  07:00:42  -4.67  -3.55  -608.567138    2      1      
iter:  14  07:03:19  -4.81  -3.81  -608.567128    2      1      
iter:  15  07:05:56  -4.89  -3.93  -608.567883    2      1      
iter:  16  07:08:32  -5.53  -3.71  -608.567016    2      1      
iter:  17  07:11:09  -5.51  -3.67  -608.567168    2      1      
iter:  18  07:13:46  -5.74  -4.17  -608.566993    2      1      
iter:  19  07:16:17  -6.16  -4.23  -608.566955    2      1      
iter:  20  07:18:51  -6.46  -4.37  -608.566962    2      1      
iter:  21  07:21:28  -6.68  -4.48  -608.566963    2      1      
iter:  22  07:24:05  -6.80  -4.54  -608.567005    2      1      
iter:  23  07:26:41  -6.91  -4.63  -608.566866    2      1      
iter:  24  07:29:18  -7.04  -4.15  -608.567116    2      1      
iter:  25  07:31:47  -6.99  -4.25  -608.567022    2      1      
iter:  26  07:34:24  -7.14  -4.46  -608.566968    2      1      
iter:  27  07:37:00  -7.24  -4.82  -608.566962    2      1      
iter:  28  07:39:35  -7.23  -5.05  -608.566970    2      1      
iter:  29  07:42:10  -7.37  -5.08  -608.566920    2      1      
iter:  30  07:44:45  -7.80  -4.76  -608.567005    2      1      

Converged after 30 iterations.

Dipole moment: (-55.736720, -34.555397, -0.856647) |e|*Ang

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

Kinetic:       +563.168670
Potential:     -652.308863
External:        +0.000000
XC:            -545.689972
Entropy (-ST):   -1.729151
Local:          +27.127736
--------------------------
Free energy:   -609.431580
Extrapolated:  -608.567005

Fermi level: -5.96599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -6.00789    0.13405
  0   310     -5.99275    0.12589
  0   311     -5.99223    0.12560
  0   312     -5.95862    0.10702

  1   309     -6.15621    0.38673
  1   310     -6.13122    0.37298
  1   311     -6.07586    0.33334
  1   312     -6.07199    0.33008



Forces in eV/Ang:
  0 O     0.00000   -0.00430    0.08918
  1 Re   -0.00000    0.15938   -2.96420
  2 Re    0.00000   -0.02498    1.95631
  3 O     3.37776    0.00275   -0.49335
  4 O    -3.37776    0.00275   -0.49335
  5 O     0.00000   -0.14116    3.49405
  6 O    -0.00000    0.10555   -3.02088
  7 Re    0.00000   -0.03784   -0.24822
  8 Re   -0.00000    0.31359   -0.98009
  9 O     3.43298   -0.05611   -0.15891
 10 O    -3.43298   -0.05611   -0.15891
 11 O    -0.00000    0.20381    2.71749
 12 O    -0.00000    0.04657    0.04793
 13 Re    0.00000   -0.14608   -0.06335
 14 Re    0.00000   -0.02052   -0.00373
 15 O     0.00944    0.00557    0.00583
 16 O    -0.00944    0.00557    0.00583
 17 O     0.00000   -0.43067    0.18554
 18 O     0.00000   -0.00383    0.02410
 19 Re    0.00000   -0.07506    0.19290
 20 Re   -0.00000    1.44441    0.40619
 21 O     0.08638    0.21024    0.16438
 22 O    -0.08638    0.21024    0.16438
 23 O    -0.00000    0.02707   -0.28133
 24 O    -0.00000    0.02289    0.12414
 25 Re    0.00000   -0.01712   -3.00492
 26 Re    0.00000   -0.00337    2.05869
 27 O     3.38215   -0.04381   -0.45433
 28 O    -3.38215   -0.04381   -0.45433
 29 O    -0.00000    0.08651    3.49224
 30 O     0.00000   -0.02521   -3.06558
 31 Re    0.00000   -0.05604   -0.22065
 32 Re    0.00000   -0.23669   -1.07668
 33 O     3.59032   -0.04538   -0.26282
 34 O    -3.59032   -0.04538   -0.26282
 35 O     0.00000   -0.04667    2.89979
 36 O     0.00000   -0.03935    0.02073
 37 Re   -0.00000    0.24951    0.16505
 38 Re    0.00000   -0.03562    0.03959
 39 O    -0.02269   -0.01865   -0.02237
 40 O     0.02269   -0.01865   -0.02237
 41 O     0.00000   -0.36347    0.14231
 42 O     0.00000    0.00501   -0.06141
 43 Re    0.00000   -0.20613    0.22762
 44 Re   -0.00000    0.04113   -1.47560
 45 O     0.34747   -0.36523   -0.31976
 46 O    -0.34747   -0.36523   -0.31976
 47 O    -0.00000    0.02586   -0.07598
 48 O     0.00000   -0.01946    0.15931
 49 Re    0.00000   -0.10837   -2.96314
 50 Re   -0.00000    0.02574    1.95262
 51 O     3.38029    0.04191   -0.45478
 52 O    -3.38029    0.04191   -0.45478
 53 O     0.00000   -0.01052    3.47389
 54 O     0.00000   -0.08046   -3.01886
 55 Re   -0.00000    0.07699   -0.17653
 56 Re   -0.00000    0.00592   -0.37323
 57 O     3.42586    0.08881   -0.14682
 58 O    -3.42586    0.08881   -0.14682
 59 O     0.00000   -0.10344    2.63574
 60 O     0.00000   -0.09021   -0.11381
 61 Re   -0.00000    0.23295   -0.03947
 62 Re    0.00000    0.00274    0.00779
 63 O    -0.01778    0.00395   -0.01644
 64 O     0.01778    0.00395   -0.01644
 65 O    -0.00000    0.16683    0.08677
 66 O     0.00000   -0.01913   -0.00607
 67 Re   -0.00000    0.15112    0.11419
 68 Re    0.00000   -0.17792    0.54811
 69 O     0.02262   -0.13362    0.37838
 70 O    -0.02262   -0.13362    0.37838
 71 O     0.00000    0.00390   -0.21023
 72 N    -0.00000    0.22257    0.30473
 73 N    -0.00000    0.06894    0.35162
 74 O     0.00000   -0.07703   -1.23842
 75 O     0.00000   -0.41379    0.14064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN                
          ORe   O   Re O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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               
           O    Re   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.484404    1.369416   10.696881    ( 0.0000,  0.0000,  0.0000)
   1 Re     3.484404    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   2 Re    -0.000000    1.369416   12.090642    ( 0.0000,  0.0000,  0.0000)
   3 O      1.393761    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   4 O      5.575046    0.000000   12.090642    ( 0.0000,  0.0000,  0.0000)
   5 O      3.484404    1.369416   13.484404    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.369416   14.181284    ( 0.0000,  0.0000,  0.0000)
   7 Re     0.000000    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
   8 Re     3.484404    1.369416   15.575046    ( 0.0000,  0.0000,  0.0000)
   9 O      4.878165    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  10 O      2.090642    0.000000   15.575046    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.369416   16.968807    ( 0.0000,  0.0000,  0.0000)
  12 O      3.484404    1.389809   17.488568    ( 0.0000,  0.0000,  0.0000)
  13 Re     3.484404    0.114506   18.994962    ( 0.0000,  0.0000,  0.0000)
  14 Re     0.000000    1.382587   19.023480    ( 0.0000,  0.0000,  0.0000)
  15 O      1.516840    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  16 O      5.451967    0.023612   18.984152    ( 0.0000,  0.0000,  0.0000)
  17 O      3.484404    1.382185   20.565484    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.420824   20.942206    ( 0.0000,  0.0000,  0.0000)
  19 Re    -0.000000   -0.066541   22.636039    ( 0.0000,  0.0000,  0.0000)
  20 Re     3.484404    1.267656   22.558773    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040353   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  22 O      1.928454   -0.038775   22.505349    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.354661   24.004803    ( 0.0000,  0.0000,  0.0000)
  24 O      3.484404    4.108249   10.696881    ( 0.0000,  0.0000,  0.0000)
  25 Re     3.484404    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  26 Re    -0.000000    4.108249   12.090642    ( 0.0000,  0.0000,  0.0000)
  27 O      1.393761    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  28 O      5.575046    2.738833   12.090642    ( 0.0000,  0.0000,  0.0000)
  29 O      3.484404    4.108249   13.484404    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.108249   14.181284    ( 0.0000,  0.0000,  0.0000)
  31 Re    -0.000000    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  32 Re     3.484404    4.108249   15.575046    ( 0.0000,  0.0000,  0.0000)
  33 O      4.878165    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  34 O      2.090642    2.738833   15.575046    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.108249   16.968807    ( 0.0000,  0.0000,  0.0000)
  36 O      3.484404    4.092048   17.492713    ( 0.0000,  0.0000,  0.0000)
  37 Re     3.484404    2.771782   19.122301    ( 0.0000,  0.0000,  0.0000)
  38 Re     0.000000    4.094287   19.034306    ( 0.0000,  0.0000,  0.0000)
  39 O      1.519698    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  40 O      5.449109    2.753708   19.040504    ( 0.0000,  0.0000,  0.0000)
  41 O      3.484404    4.096397   20.636078    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.109851   21.083575    ( 0.0000,  0.0000,  0.0000)
  43 Re    -0.000000    2.594894   22.526482    ( 0.0000,  0.0000,  0.0000)
  44 Re     3.484404    4.094348   22.740835    ( 0.0000,  0.0000,  0.0000)
  45 O      4.955860    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.012947    2.680606   22.562362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.129137   23.668651    ( 0.0000,  0.0000,  0.0000)
  48 O      3.484404    6.847082   10.696881    ( 0.0000,  0.0000,  0.0000)
  49 Re     3.484404    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  50 Re    -0.000000    6.847082   12.090642    ( 0.0000,  0.0000,  0.0000)
  51 O      1.393761    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  52 O      5.575046    5.477666   12.090642    ( 0.0000,  0.0000,  0.0000)
  53 O      3.484404    6.847082   13.484404    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.847082   14.181284    ( 0.0000,  0.0000,  0.0000)
  55 Re    -0.000000    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  56 Re     3.484404    6.847082   15.575046    ( 0.0000,  0.0000,  0.0000)
  57 O      4.878165    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  58 O      2.090642    5.477666   15.575046    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.847082   16.968807    ( 0.0000,  0.0000,  0.0000)
  60 O      3.484404    6.833609   17.592319    ( 0.0000,  0.0000,  0.0000)
  61 Re     3.484404    5.336025   19.030628    ( 0.0000,  0.0000,  0.0000)
  62 Re     0.000000    6.860950   18.994904    ( 0.0000,  0.0000,  0.0000)
  63 O      1.509608    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  64 O      5.459200    5.450793   19.017506    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484404    6.848695   20.392734    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.834980   20.923809    ( 0.0000,  0.0000,  0.0000)
  67 Re    -0.000000    5.656560   22.507389    ( 0.0000,  0.0000,  0.0000)
  68 Re     3.484404    6.955409   22.282277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.934589    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  70 O      2.034218    5.567181   22.469512    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    6.829156   24.071506    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484404    3.448953   24.556541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.102766   24.940454    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.855540   26.151677    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.561201   25.208947    ( 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  07:50:28  -3.13   +inf  -608.958660    3      1      
iter:   2  07:53:05  -2.02  -2.21  -626.975740    4      1      
iter:   3  07:55:41  -2.33  -1.44  -608.608265    3      1      
iter:   4  07:58:18  -3.34  -2.71  -608.587711    2      1      
iter:   5  08:00:54  -3.59  -2.97  -608.576140    2      1      
iter:   6  08:03:31  -4.04  -3.31  -608.575234    2      1      
iter:   7  08:06:07  -4.34  -3.41  -608.573182    2      1      
iter:   8  08:08:36  -4.58  -3.70  -608.573529    2      1      
iter:   9  08:11:13  -4.67  -3.61  -608.572227    2      1      
iter:  10  08:13:50  -4.98  -3.59  -608.572853    2      1      
iter:  11  08:16:26  -5.05  -3.65  -608.571999    2      1      
iter:  12  08:19:03  -5.32  -3.78  -608.572101    2      1      
iter:  13  08:21:40  -5.56  -3.90  -608.572036    2      1      
iter:  14  08:24:17  -5.73  -4.00  -608.571991    2      1      
iter:  15  08:26:46  -5.71  -4.11  -608.571620    2      1      
iter:  16  08:29:22  -5.97  -3.81  -608.571925    2      1      
iter:  17  08:31:59  -6.14  -4.21  -608.571748    2      1      
iter:  18  08:34:35  -6.59  -4.23  -608.571788    2      1      
iter:  19  08:37:12  -6.60  -4.46  -608.571805    2      1      
iter:  20  08:39:48  -6.48  -4.61  -608.571796    2      1      
iter:  21  08:42:25  -6.69  -4.49  -608.571769    2      1      
iter:  22  08:44:56  -7.09  -4.36  -608.571931    2      1      
iter:  23  08:47:29  -7.15  -4.53  -608.571833    2      1      
iter:  24  08:50:05  -7.07  -4.53  -608.571859    2      1      
iter:  25  08:52:40  -7.12  -4.75  -608.571895    2      1      
iter:  26  08:55:15  -7.26  -5.05  -608.571882    1      1      
iter:  27  08:57:50  -7.67  -5.12  -608.571879    2      1      

Converged after 27 iterations.

Dipole moment: (-55.736487, -34.558234, -0.842410) |e|*Ang

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

Kinetic:       +563.815271
Potential:     -652.757942
External:        +0.000000
XC:            -545.893807
Entropy (-ST):   -1.728515
Local:          +27.128857
--------------------------
Free energy:   -609.436137
Extrapolated:  -608.571879

Fermi level: -5.95236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.99426    0.13406
  0   310     -5.97929    0.12598
  0   311     -5.97833    0.12546
  0   312     -5.94470    0.10686

  1   309     -6.14262    0.38675
  1   310     -6.11798    0.37321
  1   311     -6.06256    0.33362
  1   312     -6.05810    0.32987



Forces in eV/Ang:
  0 O     0.00000   -0.00428    0.08812
  1 Re   -0.00000    0.15963   -2.96276
  2 Re    0.00000   -0.02501    1.95611
  3 O     3.37839    0.00275   -0.49321
  4 O    -3.37839    0.00275   -0.49321
  5 O     0.00000   -0.14123    3.49508
  6 O    -0.00000    0.10573   -3.01785
  7 Re    0.00000   -0.03774   -0.24688
  8 Re   -0.00000    0.31396   -0.97899
  9 O     3.43273   -0.05615   -0.15804
 10 O    -3.43273   -0.05615   -0.15804
 11 O    -0.00000    0.20380    2.71765
 12 O    -0.00000    0.04791    0.04975
 13 Re    0.00000   -0.14252   -0.06085
 14 Re    0.00000   -0.02039   -0.00254
 15 O     0.01008    0.00538    0.00590
 16 O    -0.01008    0.00538    0.00590
 17 O     0.00000   -0.43160    0.18490
 18 O     0.00000   -0.00428    0.02380
 19 Re    0.00000   -0.07468    0.18787
 20 Re   -0.00000    1.43493    0.39627
 21 O     0.08686    0.20992    0.16498
 22 O    -0.08686    0.20992    0.16498
 23 O    -0.00000    0.02918   -0.27528
 24 O    -0.00000    0.02285    0.12323
 25 Re    0.00000   -0.01736   -3.00345
 26 Re    0.00000   -0.00339    2.05850
 27 O     3.38277   -0.04383   -0.45418
 28 O    -3.38277   -0.04383   -0.45418
 29 O    -0.00000    0.08652    3.49361
 30 O     0.00000   -0.02524   -3.06252
 31 Re    0.00000   -0.05609   -0.21929
 32 Re    0.00000   -0.23618   -1.07491
 33 O     3.59016   -0.04546   -0.26202
 34 O    -3.59016   -0.04546   -0.26202
 35 O     0.00000   -0.04665    2.90014
 36 O     0.00000   -0.03967    0.02044
 37 Re   -0.00000    0.24437    0.16253
 38 Re    0.00000   -0.03565    0.04046
 39 O    -0.02329   -0.01862   -0.02249
 40 O     0.02329   -0.01862   -0.02249
 41 O     0.00000   -0.37277    0.17045
 42 O     0.00000    0.00394   -0.06160
 43 Re    0.00000   -0.20906    0.22236
 44 Re   -0.00000    0.01835   -1.34721
 45 O     0.34841   -0.36783   -0.31807
 46 O    -0.34841   -0.36783   -0.31807
 47 O    -0.00000    0.02612   -0.07023
 48 O     0.00000   -0.01944    0.15834
 49 Re    0.00000   -0.10823   -2.96167
 50 Re   -0.00000    0.02583    1.95243
 51 O     3.38093    0.04192   -0.45466
 52 O    -3.38093    0.04192   -0.45466
 53 O     0.00000   -0.01085    3.47501
 54 O     0.00000   -0.08072   -3.01574
 55 Re   -0.00000    0.07689   -0.17532
 56 Re   -0.00000    0.00572   -0.37330
 57 O     3.42600    0.08879   -0.14602
 58 O    -3.42600    0.08879   -0.14602
 59 O     0.00000   -0.10328    2.63590
 60 O     0.00000   -0.09416   -0.11147
 61 Re   -0.00000    0.23864   -0.03603
 62 Re    0.00000    0.00275    0.00819
 63 O    -0.01837    0.00418   -0.01639
 64 O     0.01837    0.00418   -0.01639
 65 O    -0.00000    0.16452    0.08385
 66 O     0.00000   -0.01899   -0.00594
 67 Re   -0.00000    0.15368    0.11176
 68 Re    0.00000   -0.17760    0.54606
 69 O     0.02007   -0.13259    0.37913
 70 O    -0.02007   -0.13259    0.37913
 71 O     0.00000    0.00285   -0.20549
 72 N    -0.00000    0.20400   -0.09123
 73 N    -0.00000    0.18025    0.04094
 74 O     0.00000   -0.24844   -0.77482
 75 O     0.00000   -0.27286    0.26343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
          O      ReO               
       Re   Oe O    O   O          
        O Re     O Re              
            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    3.444874   24.554162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.103217   24.929958    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.848545   26.138840    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.554712   25.207438    ( 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  09:03:32  -2.97   +inf  -608.744153    3      1      
iter:   2  09:06:09  -2.45  -2.44  -614.964833    28     1      
iter:   3  09:08:45  -2.66  -1.64  -608.896278    4      1      
iter:   4  09:11:22  -3.24  -2.26  -608.645911    3      1      
iter:   5  09:13:58  -3.97  -2.62  -608.592568    3      1      
iter:   6  09:16:35  -4.53  -3.15  -608.585656    2      1      
iter:   7  09:19:11  -4.76  -3.65  -608.584586    2      1      
iter:   8  09:21:47  -4.95  -3.73  -608.584175    2      1      
iter:   9  09:24:24  -5.14  -3.86  -608.583479    2      1      
iter:  10  09:26:52  -5.43  -3.96  -608.583749    2      1      
iter:  11  09:29:29  -5.68  -3.95  -608.583617    2      1      
iter:  12  09:32:06  -5.85  -4.00  -608.583241    2      1      
iter:  13  09:34:42  -6.06  -4.02  -608.583748    2      1      
iter:  14  09:37:19  -6.14  -3.88  -608.583185    2      1      
iter:  15  09:39:55  -6.30  -4.28  -608.583176    2      1      
iter:  16  09:42:25  -6.60  -4.38  -608.583248    2      1      
iter:  17  09:44:58  -6.67  -4.58  -608.583304    2      1      
iter:  18  09:47:33  -7.03  -4.56  -608.583235    2      1      
iter:  19  09:50:08  -7.14  -4.45  -608.583377    2      1      
iter:  20  09:52:44  -7.33  -4.49  -608.583294    2      1      
iter:  21  09:55:19  -7.62  -4.76  -608.583303    2      1      

Converged after 21 iterations.

Dipole moment: (-55.736507, -34.553750, -0.845066) |e|*Ang

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

Kinetic:       +564.206404
Potential:     -652.999372
External:        +0.000000
XC:            -546.056212
Entropy (-ST):   -1.727509
Local:          +27.129632
--------------------------
Free energy:   -609.447057
Extrapolated:  -608.583303

Fermi level: -5.95452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.99640    0.13405
  0   310     -5.98150    0.12601
  0   311     -5.98060    0.12552
  0   312     -5.94701    0.10694

  1   309     -6.14477    0.38675
  1   310     -6.12045    0.37340
  1   311     -6.06508    0.33392
  1   312     -6.06001    0.32966



Forces in eV/Ang:
  0 O     0.00000   -0.00439    0.08774
  1 Re   -0.00000    0.16012   -2.96272
  2 Re    0.00000   -0.02504    1.96125
  3 O     3.37853    0.00277   -0.49336
  4 O    -3.37853    0.00277   -0.49336
  5 O     0.00000   -0.14159    3.49653
  6 O    -0.00000    0.10585   -3.01506
  7 Re    0.00000   -0.03773   -0.24659
  8 Re   -0.00000    0.31521   -0.97905
  9 O     3.43262   -0.05622   -0.15840
 10 O    -3.43262   -0.05622   -0.15840
 11 O    -0.00000    0.20344    2.71757
 12 O    -0.00000    0.04758    0.04855
 13 Re    0.00000   -0.14089   -0.06422
 14 Re    0.00000   -0.02077   -0.00174
 15 O     0.01061    0.00530    0.00556
 16 O    -0.01061    0.00530    0.00556
 17 O     0.00000   -0.43222    0.17096
 18 O     0.00000   -0.00432    0.02420
 19 Re    0.00000   -0.07419    0.18688
 20 Re   -0.00000    1.44986    0.41970
 21 O     0.08754    0.21090    0.16395
 22 O    -0.08754    0.21090    0.16395
 23 O    -0.00000    0.02991   -0.27831
 24 O    -0.00000    0.02288    0.12286
 25 Re    0.00000   -0.01718   -3.00333
 26 Re    0.00000   -0.00338    2.06374
 27 O     3.38293   -0.04388   -0.45432
 28 O    -3.38293   -0.04388   -0.45432
 29 O    -0.00000    0.08658    3.49552
 30 O     0.00000   -0.02529   -3.05954
 31 Re    0.00000   -0.05616   -0.21932
 32 Re    0.00000   -0.23610   -1.07465
 33 O     3.59067   -0.04550   -0.26263
 34 O    -3.59067   -0.04550   -0.26263
 35 O     0.00000   -0.04654    2.89995
 36 O     0.00000   -0.03856    0.01815
 37 Re   -0.00000    0.23915    0.16809
 38 Re    0.00000   -0.03525    0.04120
 39 O    -0.02298   -0.01825   -0.02345
 40 O     0.02298   -0.01825   -0.02345
 41 O     0.00000   -0.37519    0.16879
 42 O     0.00000    0.00379   -0.06087
 43 Re    0.00000   -0.21115    0.22295
 44 Re   -0.00000    0.04470   -1.37603
 45 O     0.34855   -0.36507   -0.31935
 46 O    -0.34855   -0.36507   -0.31935
 47 O    -0.00000    0.02638   -0.07054
 48 O     0.00000   -0.01940    0.15829
 49 Re    0.00000   -0.10877   -2.96156
 50 Re   -0.00000    0.02586    1.95751
 51 O     3.38109    0.04194   -0.45482
 52 O    -3.38109    0.04194   -0.45482
 53 O     0.00000   -0.01081    3.47622
 54 O     0.00000   -0.08078   -3.01279
 55 Re   -0.00000    0.07687   -0.17534
 56 Re   -0.00000    0.00490   -0.37424
 57 O     3.42646    0.08885   -0.14652
 58 O    -3.42646    0.08885   -0.14652
 59 O     0.00000   -0.10286    2.63615
 60 O     0.00000   -0.09596   -0.11039
 61 Re   -0.00000    0.24021   -0.03462
 62 Re    0.00000    0.00291    0.00863
 63 O    -0.01840    0.00395   -0.01673
 64 O     0.01840    0.00395   -0.01673
 65 O    -0.00000    0.16656    0.08469
 66 O     0.00000   -0.01932   -0.00621
 67 Re   -0.00000    0.15541    0.11281
 68 Re    0.00000   -0.17605    0.54694
 69 O     0.01959   -0.13174    0.38010
 70 O    -0.01959   -0.13174    0.38010
 71 O     0.00000    0.00148   -0.20572
 72 N    -0.00000    0.17604   -0.19392
 73 N    -0.00000    0.13480    0.03852
 74 O     0.00000   -0.26258   -0.64891
 75 O     0.00000   -0.21981    0.31602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      O           
        O   O      Re              
         Re   O     OO             
       Re O      ReO               
            Oe O    O   O          
        O Re     O Re              
            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    3.436091   24.543140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.105042   24.901799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.829909   26.103446    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.535934   25.206024    ( 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  10:01:01  -2.11   +inf  -610.240661    36     1      
iter:   2  10:03:38  -1.40  -1.95  -657.496490    36     1      
iter:   3  10:06:14  -1.70  -1.26  -610.653942    3      1      
iter:   4  10:08:50  -2.34  -1.88  -609.716442    4      1      
iter:   5  10:11:27  -2.94  -2.01  -608.726032    3      1      
iter:   6  10:14:03  -3.34  -2.55  -608.631018    3      1      
iter:   7  10:16:38  -3.60  -3.04  -608.622073    2      1      
iter:   8  10:19:08  -3.74  -3.18  -608.618021    2      1      
iter:   9  10:21:44  -4.04  -3.30  -608.616286    2      1      
iter:  10  10:24:21  -4.29  -3.34  -608.618016    2      1      
iter:  11  10:26:57  -4.46  -3.34  -608.617137    2      1      
iter:  12  10:29:33  -4.68  -3.40  -608.615306    2      1      
iter:  13  10:32:10  -4.90  -3.58  -608.615016    2      1      
iter:  14  10:34:39  -5.17  -3.76  -608.615065    2      1      
iter:  15  10:37:15  -5.06  -3.70  -608.615185    2      1      
iter:  16  10:39:52  -5.56  -3.33  -608.614200    1      1      
iter:  17  10:42:29  -5.72  -3.80  -608.614303    2      1      
iter:  18  10:45:05  -5.70  -4.00  -608.614250    2      1      
iter:  19  10:47:42  -5.86  -3.75  -608.614292    2      1      
iter:  20  10:50:19  -6.03  -3.88  -608.614379    2      1      
iter:  21  10:52:55  -6.29  -4.09  -608.614441    1      1      
iter:  22  10:55:32  -6.30  -4.10  -608.614611    2      1      
iter:  23  10:58:09  -6.81  -4.43  -608.614638    2      1      
iter:  24  11:00:36  -7.06  -4.54  -608.614542    2      1      
iter:  25  11:03:11  -7.00  -4.20  -608.614690    2      1      
iter:  26  11:05:46  -6.90  -4.52  -608.614840    2      1      
iter:  27  11:08:21  -7.38  -4.41  -608.614753    2      1      
iter:  28  11:10:57  -7.59  -4.84  -608.614722    2      1      

Converged after 28 iterations.

Dipole moment: (-55.736220, -34.545568, -0.848170) |e|*Ang

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

Kinetic:       +566.269433
Potential:     -654.595737
External:        +0.000000
XC:            -546.561194
Entropy (-ST):   -1.724748
Local:          +27.135151
--------------------------
Free energy:   -609.477096
Extrapolated:  -608.614722

Fermi level: -5.95804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -5.99968    0.13392
  0   310     -5.98485    0.12592
  0   311     -5.98471    0.12584
  0   312     -5.95121    0.10732

  1   309     -6.14836    0.38678
  1   310     -6.12434    0.37362
  1   311     -6.06972    0.33484
  1   312     -6.06312    0.32930



Forces in eV/Ang:
  0 O     0.00000   -0.00459    0.08901
  1 Re   -0.00000    0.16107   -2.96354
  2 Re    0.00000   -0.02506    1.95369
  3 O     3.37815    0.00277   -0.49350
  4 O    -3.37815    0.00277   -0.49350
  5 O     0.00000   -0.14295    3.49444
  6 O    -0.00000    0.10580   -3.01985
  7 Re    0.00000   -0.03750   -0.24715
  8 Re   -0.00000    0.31836   -0.97641
  9 O     3.43151   -0.05623   -0.15817
 10 O    -3.43151   -0.05623   -0.15817
 11 O    -0.00000    0.20395    2.71666
 12 O    -0.00000    0.04663    0.04397
 13 Re    0.00000   -0.13729   -0.07548
 14 Re    0.00000   -0.02066   -0.00191
 15 O     0.01131    0.00538    0.00580
 16 O    -0.01131    0.00538    0.00580
 17 O     0.00000   -0.42956    0.12595
 18 O     0.00000   -0.00304    0.02521
 19 Re    0.00000   -0.07470    0.18591
 20 Re   -0.00000    1.48455    0.49144
 21 O     0.09094    0.21234    0.16345
 22 O    -0.09094    0.21234    0.16345
 23 O    -0.00000    0.03264   -0.28068
 24 O    -0.00000    0.02287    0.12378
 25 Re    0.00000   -0.01651   -3.00426
 26 Re    0.00000   -0.00338    2.05604
 27 O     3.38254   -0.04387   -0.45449
 28 O    -3.38254   -0.04387   -0.45449
 29 O    -0.00000    0.08696    3.49454
 30 O     0.00000   -0.02529   -3.06429
 31 Re    0.00000   -0.05647   -0.21961
 32 Re    0.00000   -0.23613   -1.07207
 33 O     3.59097   -0.04573   -0.26225
 34 O    -3.59097   -0.04573   -0.26225
 35 O     0.00000   -0.04647    2.89915
 36 O     0.00000   -0.03480    0.01253
 37 Re   -0.00000    0.22551    0.18239
 38 Re    0.00000   -0.03568    0.04115
 39 O    -0.02331   -0.01847   -0.02315
 40 O     0.02331   -0.01847   -0.02315
 41 O     0.00000   -0.38089    0.16515
 42 O     0.00000    0.00196   -0.06111
 43 Re    0.00000   -0.21271    0.21832
 44 Re   -0.00000    0.13357   -1.55807
 45 O     0.36005   -0.36435   -0.34886
 46 O    -0.36005   -0.36435   -0.34886
 47 O    -0.00000    0.02619   -0.06796
 48 O     0.00000   -0.01934    0.16003
 49 Re    0.00000   -0.11018   -2.96243
 50 Re   -0.00000    0.02586    1.94994
 51 O     3.38076    0.04192   -0.45500
 52 O    -3.38076    0.04192   -0.45500
 53 O     0.00000   -0.01029    3.47339
 54 O     0.00000   -0.08076   -3.01729
 55 Re   -0.00000    0.07681   -0.17586
 56 Re   -0.00000    0.00281   -0.37282
 57 O     3.42658    0.08902   -0.14637
 58 O    -3.42658    0.08902   -0.14637
 59 O     0.00000   -0.10316    2.63611
 60 O     0.00000   -0.10026   -0.11145
 61 Re   -0.00000    0.24335   -0.03594
 62 Re    0.00000    0.00333    0.00856
 63 O    -0.01921    0.00424   -0.01637
 64 O     0.01921    0.00424   -0.01637
 65 O    -0.00000    0.17074    0.08550
 66 O     0.00000   -0.01927   -0.00712
 67 Re   -0.00000    0.15873    0.11210
 68 Re    0.00000   -0.17022    0.56134
 69 O     0.01942   -0.12895    0.37966
 70 O    -0.01942   -0.12895    0.37966
 71 O     0.00000   -0.00040   -0.20446
 72 N    -0.00000    0.07943   -0.20806
 73 N     0.00000   -0.17623   -0.12384
 74 O     0.00000   -0.28567   -0.33742
 75 O     0.00000    0.01365    0.45103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O      O               
                 O                 
                 NN Re             
          ORe   O      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    3.430446   24.529890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484404    2.100838   24.874390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.484404    1.813895   26.069364    ( 0.0000,  0.0000,  0.0000)
  75 O      3.484404    4.520476   25.206627    ( 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  11:16:40  -2.17   +inf  -610.068958    4      1      
iter:   2  11:19:15  -1.45  -1.97  -655.584357    35     1      
iter:   3  11:21:52  -1.77  -1.27  -609.587290    4      1      
iter:   4  11:24:28  -2.45  -2.05  -609.479332    3      1      
iter:   5  11:27:05  -3.03  -2.07  -608.707814    3      1      
iter:   6  11:29:41  -3.38  -2.65  -608.648956    3      1      
