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

User:   hao@node059.cluster
Date:   Wed Jan 12 13:36:01 2022
Arch:   x86_64
Pid:    7558
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

Rh-setup:
  name: Rhodium
  id: bb5e51c1ab95aff2747db29f2a88fef2
  Z: 45
  valence: 15
  core: 30
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Rh.RPBE.gz
  cutoffs: 1.21(comp), 2.48(filt), 2.35(core), lmax=2
  valence states:
                energy  radius
    5s(1.00)    -4.181   1.270
    4p(6.00)   -50.375   1.381
    5p(0.00)    -0.858   1.381
    4d(8.00)    -5.883   1.244
    *s          23.030   1.270
    *d          21.328   1.244

  Using partial waves for Rh 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: -3224456.815751

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

Densities:
  Coarse grid: 36*52*184 grid
  Fine grid: 72*104*368 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 72*104*368 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: 89.82 MiB
  Calculator: 808.03 MiB
    Density: 21.36 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.62 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 782.73 MiB
      Arrays psit_nG: 626.85 MiB
      Eigensolver: 151.24 MiB
      Projections: 2.06 MiB
      Projectors: 2.58 MiB

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

Number of atoms: 74
Number of atomic orbitals: 488
Number of bands in calculation: 399
Bands to converge: occupied states only
Number of valence electrons: 658

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258652    2.118642   22.837135    ( 0.0000,  0.0000,  0.0000)
  73 N      3.906393    3.751336   22.568021    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:35  +0.76   +inf  -571.018088    3      1      
iter:   2  13:44:06  -0.14  -1.03  -523.432385    38     1      
iter:   3  13:47:39  +0.07  -1.10  -477.185322    4      1      
iter:   4  13:51:12  -0.29  -1.32  -457.223330    38     1      
iter:   5  13:54:45  -1.33  -1.39  -453.644711    34     1      
iter:   6  13:58:19  -1.44  -1.46  -466.624839    33     1      
iter:   7  14:01:51  -1.51  -1.36  -456.895461    3      1      
iter:   8  14:05:25  -1.89  -1.44  -451.781450    3      1      
iter:   9  14:09:00  -2.28  -1.55  -451.269218    3      1      
iter:  10  14:12:32  -2.16  -1.57  -452.133144    3      1      
iter:  11  14:16:06  -2.23  -1.60  -450.525779    3      1      
iter:  12  14:19:39  -2.19  -1.71  -450.385014    3      1      
iter:  13  14:23:12  -2.11  -1.86  -450.460848    3      1      
iter:  14  14:26:45  -1.98  -2.07  -450.504162    2      1      
iter:  15  14:30:19  -2.26  -2.15  -450.341603    3      1      
iter:  16  14:33:52  -2.57  -2.33  -450.160131    3      1      
iter:  17  14:37:25  -2.90  -2.66  -450.159420    2      1      
iter:  18  14:41:00  -3.13  -2.66  -450.161566    3      1      
iter:  19  14:44:33  -3.30  -2.73  -450.155083    3      1      
iter:  20  14:48:07  -3.34  -2.73  -450.157893    3      1      
iter:  21  14:51:39  -3.54  -2.90  -450.154718    2      1      
iter:  22  14:55:15  -3.67  -2.89  -450.150885    3      1      
iter:  23  14:58:47  -3.86  -3.18  -450.149447    2      1      
iter:  24  15:02:19  -3.97  -3.27  -450.152073    2      1      
iter:  25  15:05:52  -4.25  -3.34  -450.148689    2      1      
iter:  26  15:09:25  -4.38  -3.33  -450.151574    2      1      
iter:  27  15:12:57  -4.56  -3.42  -450.150420    2      1      
iter:  28  15:16:30  -4.74  -3.45  -450.151550    2      1      
iter:  29  15:20:04  -4.87  -3.55  -450.150670    2      1      
iter:  30  15:23:37  -5.01  -3.73  -450.150907    2      1      
iter:  31  15:27:10  -5.18  -3.86  -450.150766    2      1      
iter:  32  15:30:45  -5.46  -3.98  -450.151090    2      1      
iter:  33  15:34:17  -5.59  -4.02  -450.150731    2      1      
iter:  34  15:37:50  -5.65  -4.02  -450.150640    2      1      
iter:  35  15:41:25  -5.79  -4.11  -450.151097    2      1      
iter:  36  15:44:57  -5.90  -4.12  -450.150959    2      1      
iter:  37  15:48:30  -5.99  -4.34  -450.150986    2      1      
iter:  38  15:52:02  -6.17  -4.58  -450.150859    1      1      
iter:  39  15:55:37  -6.32  -4.61  -450.150930    2      1      
iter:  40  15:59:09  -6.47  -4.73  -450.150902    2      1      
iter:  41  16:02:44  -6.54  -4.77  -450.150961    2      1      
iter:  42  16:06:18  -6.75  -4.88  -450.150868    2      1      
iter:  43  16:09:51  -6.82  -4.77  -450.150944    2      1      
iter:  44  16:13:24  -6.90  -4.97  -450.150919    2      1      
iter:  45  16:16:55  -7.05  -5.32  -450.150945    2      1      
iter:  46  16:20:24  -7.23  -5.30  -450.150923    2      1      
iter:  47  16:23:46  -7.38  -5.42  -450.150927    2      1      
iter:  48  16:27:01  -7.54  -5.45  -450.150928    2      1      

Converged after 48 iterations.

Dipole moment: (-59.351204, -37.574746, -0.296550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.644123
Potential:     -249.934917
External:        +0.000000
XC:            -318.720054
Entropy (-ST):   -1.738096
Local:          +22.728968
--------------------------
Free energy:   -451.019977
Extrapolated:  -450.150928

Fermi level: -6.62609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72530    0.16211
  0   328     -6.65182    0.12532
  0   329     -6.57346    0.08253
  0   330     -6.54659    0.06913

  1   327     -6.74312    0.33920
  1   328     -6.70754    0.30802
  1   329     -6.64543    0.24364
  1   330     -6.57962    0.17149



Forces in eV/Ang:
  0 O    -0.00045   -0.01883    1.19598
  1 Rh    0.00371   -0.02178   -0.95647
  2 Rh   -0.00004   -0.00005    1.09772
  3 O    -1.20499    0.00019   -0.62899
  4 O     1.20417   -0.00007   -0.62901
  5 O    -0.00053   -0.01786   -0.65649
  6 O    -0.00150   -0.01787    0.66452
  7 Rh    0.00044    0.01161   -0.04510
  8 Rh   -0.00643    0.00339    0.33134
  9 O    -1.00908    0.00740    0.03884
 10 O     1.01102    0.00535    0.04281
 11 O    -0.00407   -0.02738   -0.27750
 12 O     0.01589   -0.01404    0.10189
 13 Rh   -0.03780    0.38128   -0.19522
 14 Rh    0.02388   -0.00017    0.00244
 15 O     0.03100    0.00759    0.01812
 16 O    -0.03539    0.02456    0.02076
 17 O     0.08778   -0.27801   -1.02602
 18 O    -0.11716    0.02086   -0.02912
 19 Rh    0.04530   -0.02896    0.08559
 20 Rh   -0.39787   -0.74541    1.27121
 21 O    -0.17401    0.25444    0.03823
 22 O     0.14801    0.25923    0.22662
 23 O    -0.10566    0.06298   -0.14122
 24 O    -0.00057   -0.00716    1.21118
 25 Rh    0.00146    0.01711   -0.94092
 26 Rh    0.00020   -0.00034    1.08518
 27 O    -1.23485    0.01412   -0.63358
 28 O     1.23503    0.01383   -0.63501
 29 O    -0.00500    0.00592   -0.68552
 30 O    -0.00045    0.00707    0.74682
 31 Rh    0.00532   -0.00975   -0.01942
 32 Rh    0.01157   -0.05215    0.27791
 33 O    -1.04637    0.00820    0.01858
 34 O     1.04410    0.00547    0.02384
 35 O    -0.00781   -0.02124   -0.33986
 36 O    -0.01217    0.10802    0.03529
 37 Rh   -0.07758   -0.02572   -0.37160
 38 Rh    0.01888   -0.00131    0.00680
 39 O    -0.01058   -0.01490   -0.03926
 40 O    -0.02629   -0.01777    0.01763
 41 O    -0.04521    0.24282   -0.74544
 42 O    -0.09417   -0.04994   -0.00803
 43 Rh    1.84087   -0.04384   -0.07512
 44 Rh   -1.53052    1.03004    1.09368
 45 O     0.36286    0.37871    1.10385
 46 O    -1.25088    0.07721   -1.34278
 47 O    -0.00264    0.01727   -0.10856
 48 O    -0.00057    0.02633    1.18609
 49 Rh    0.00331    0.00341   -0.94899
 50 Rh   -0.00069    0.00024    1.09729
 51 O    -1.23376   -0.01429   -0.63101
 52 O     1.23327   -0.01383   -0.63171
 53 O    -0.00253    0.01596   -0.71557
 54 O    -0.00007    0.01222    0.66711
 55 Rh    0.00686   -0.00436   -0.02700
 56 Rh    0.00263    0.03773    0.37137
 57 O    -1.06641   -0.01496    0.03969
 58 O     1.06474   -0.01310    0.04286
 59 O    -0.00187    0.05395   -0.31706
 60 O    -0.00219   -0.11815   -0.05948
 61 Rh    0.06888   -0.31623   -0.18540
 62 Rh    0.01305   -0.01425   -0.00612
 63 O     0.02940    0.01423    0.01104
 64 O    -0.01675    0.00066    0.00952
 65 O    -0.02362    0.05633   -0.02889
 66 O     0.00943    0.02026    0.00799
 67 Rh   -0.02146   -0.03178    0.09883
 68 Rh    0.09172   -0.12780    0.01566
 69 O     0.07289    0.24897   -0.14003
 70 O     0.10929   -0.17151    0.06530
 71 O    -0.00403    0.00163   -0.06534
 72 N     0.91118    2.45740    0.23110
 73 N     0.22705   -3.66410    0.05254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261119    2.118169   22.838453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.918337    3.748781   22.564048    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:38:51  -3.89   +inf  -450.164075    2      1      
iter:   2  16:42:26  -4.91  -3.87  -450.172072    2      1      
iter:   3  16:45:59  -5.42  -3.24  -450.163985    2      1      
iter:   4  16:49:32  -5.47  -3.68  -450.164250    2      1      
iter:   5  16:53:07  -5.68  -3.82  -450.164677    2      1      
iter:   6  16:56:38  -6.00  -4.04  -450.164154    2      1      
iter:   7  17:00:11  -6.23  -4.30  -450.164179    2      1      
iter:   8  17:03:43  -6.26  -4.39  -450.164910    2      1      
iter:   9  17:07:15  -6.39  -4.02  -450.163671    2      1      
iter:  10  17:10:50  -6.48  -3.94  -450.164072    2      1      
iter:  11  17:14:22  -6.67  -4.43  -450.164205    2      1      
iter:  12  17:17:55  -6.97  -4.42  -450.164085    2      1      
iter:  13  17:21:29  -6.96  -4.68  -450.164177    2      1      
iter:  14  17:25:02  -7.12  -4.86  -450.164319    2      1      
iter:  15  17:28:42  -7.78  -4.66  -450.164010    2      1      

Converged after 15 iterations.

Dipole moment: (-59.349228, -37.575038, -0.297228) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.933464
Potential:     -250.188389
External:        +0.000000
XC:            -318.765414
Entropy (-ST):   -1.738497
Local:          +22.725578
--------------------------
Free energy:   -451.033259
Extrapolated:  -450.164010

Fermi level: -6.62605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72500    0.16200
  0   328     -6.65172    0.12530
  0   329     -6.57356    0.08260
  0   330     -6.54695    0.06932

  1   327     -6.74298    0.33912
  1   328     -6.70744    0.30797
  1   329     -6.64567    0.24395
  1   330     -6.57893    0.17081



Forces in eV/Ang:
  0 O    -0.00047   -0.01883    1.19609
  1 Rh    0.00383   -0.02175   -0.95532
  2 Rh   -0.00005   -0.00005    1.09859
  3 O    -1.20489    0.00021   -0.62896
  4 O     1.20407   -0.00005   -0.62899
  5 O    -0.00059   -0.01791   -0.65717
  6 O    -0.00146   -0.01783    0.66571
  7 Rh    0.00042    0.01154   -0.04361
  8 Rh   -0.00658    0.00351    0.33263
  9 O    -1.00935    0.00740    0.03945
 10 O     1.01132    0.00536    0.04349
 11 O    -0.00402   -0.02746   -0.27708
 12 O     0.01598   -0.01405    0.10185
 13 Rh   -0.03854    0.38014   -0.19421
 14 Rh    0.02377   -0.00027    0.00356
 15 O     0.03122    0.00741    0.01874
 16 O    -0.03575    0.02474    0.02142
 17 O     0.08715   -0.27670   -1.02566
 18 O    -0.11969    0.02252   -0.02906
 19 Rh    0.04521   -0.02833    0.08925
 20 Rh   -0.40658   -0.75899    1.29175
 21 O    -0.17377    0.25391    0.03602
 22 O     0.14834    0.26265    0.23043
 23 O    -0.10611    0.06149   -0.14092
 24 O    -0.00055   -0.00715    1.21130
 25 Rh    0.00145    0.01710   -0.93979
 26 Rh    0.00019   -0.00034    1.08604
 27 O    -1.23471    0.01413   -0.63351
 28 O     1.23493    0.01385   -0.63497
 29 O    -0.00496    0.00599   -0.68620
 30 O    -0.00044    0.00707    0.74797
 31 Rh    0.00529   -0.00973   -0.01808
 32 Rh    0.01154   -0.05219    0.27920
 33 O    -1.04666    0.00824    0.01929
 34 O     1.04438    0.00547    0.02448
 35 O    -0.00780   -0.02119   -0.33955
 36 O    -0.01206    0.10828    0.03512
 37 Rh   -0.07702   -0.02509   -0.36927
 38 Rh    0.01880   -0.00106    0.00798
 39 O    -0.01097   -0.01483   -0.03788
 40 O    -0.02638   -0.01768    0.01950
 41 O    -0.04596    0.24448   -0.74349
 42 O    -0.09640   -0.05101   -0.00865
 43 Rh    1.88033   -0.05104   -0.09166
 44 Rh   -1.53044    1.03744    1.08787
 45 O     0.36065    0.37989    1.09574
 46 O    -1.23165    0.08871   -1.31470
 47 O     0.00251    0.02172   -0.10753
 48 O    -0.00058    0.02631    1.18621
 49 Rh    0.00329    0.00340   -0.94783
 50 Rh   -0.00070    0.00023    1.09816
 51 O    -1.23365   -0.01431   -0.63095
 52 O     1.23319   -0.01386   -0.63167
 53 O    -0.00260    0.01586   -0.71629
 54 O    -0.00003    0.01218    0.66828
 55 Rh    0.00692   -0.00435   -0.02552
 56 Rh    0.00245    0.03791    0.37256
 57 O    -1.06674   -0.01500    0.04041
 58 O     1.06505   -0.01313    0.04355
 59 O    -0.00180    0.05399   -0.31665
 60 O    -0.00186   -0.11801   -0.05918
 61 Rh    0.06961   -0.31654   -0.18367
 62 Rh    0.01299   -0.01438   -0.00492
 63 O     0.02932    0.01424    0.01178
 64 O    -0.01716    0.00052    0.01045
 65 O    -0.02303    0.05697   -0.02696
 66 O     0.00973    0.01996    0.00760
 67 Rh   -0.02212   -0.03271    0.10187
 68 Rh    0.09298   -0.12939    0.01723
 69 O     0.07186    0.25076   -0.13680
 70 O     0.11278   -0.17556    0.07161
 71 O    -0.00443    0.00211   -0.06418
 72 N     0.91567    2.43253    0.19756
 73 N     0.17847   -3.62836    0.10607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263671    2.117452   22.839410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.925933    3.747225   22.562000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:41  -3.97   +inf  -450.381469    3      1      
iter:   2  18:45:15  -2.61  -2.42  -458.181813    3      1      
iter:   3  18:48:51  -2.90  -1.61  -450.195290    2      1      
iter:   4  18:52:24  -3.65  -3.00  -450.183121    3      1      
iter:   5  18:55:59  -4.54  -3.18  -450.175270    3      1      
iter:   6  18:59:32  -5.06  -3.61  -450.173133    2      1      
iter:   7  19:03:06  -5.34  -3.80  -450.173008    2      1      
iter:   8  19:06:40  -5.77  -4.09  -450.172148    2      1      
iter:   9  19:10:12  -5.97  -4.06  -450.172679    2      1      
iter:  10  19:13:45  -6.40  -4.35  -450.172230    2      1      
iter:  11  19:17:18  -6.53  -4.40  -450.172243    2      1      
iter:  12  19:20:48  -6.61  -4.70  -450.172330    2      1      
iter:  13  19:24:18  -7.03  -4.41  -450.172144    2      1      
iter:  14  19:27:47  -7.36  -4.79  -450.172139    2      1      
iter:  15  19:31:10  -7.69  -4.90  -450.172165    2      1      

Converged after 15 iterations.

Dipole moment: (-59.348504, -37.575066, -0.296108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.938289
Potential:     -250.184843
External:        +0.000000
XC:            -318.779911
Entropy (-ST):   -1.738146
Local:          +22.723373
--------------------------
Free energy:   -451.041238
Extrapolated:  -450.172165

Fermi level: -6.62553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72464    0.16207
  0   328     -6.65115    0.12526
  0   329     -6.57307    0.08261
  0   330     -6.54656    0.06938

  1   327     -6.74238    0.33905
  1   328     -6.70715    0.30818
  1   329     -6.64520    0.24401
  1   330     -6.57821    0.17059



Forces in eV/Ang:
  0 O    -0.00048   -0.01880    1.19597
  1 Rh    0.00389   -0.02170   -0.95602
  2 Rh   -0.00007    0.00010    1.09680
  3 O    -1.20436    0.00021   -0.62900
  4 O     1.20354   -0.00005   -0.62905
  5 O    -0.00061   -0.01790   -0.65732
  6 O    -0.00147   -0.01777    0.66529
  7 Rh    0.00041    0.01155   -0.04553
  8 Rh   -0.00667    0.00385    0.33144
  9 O    -1.00879    0.00740    0.03894
 10 O     1.01076    0.00536    0.04305
 11 O    -0.00400   -0.02743   -0.27816
 12 O     0.01639   -0.01401    0.10103
 13 Rh   -0.03865    0.37971   -0.19635
 14 Rh    0.02404   -0.00025    0.00130
 15 O     0.03101    0.00736    0.01828
 16 O    -0.03561    0.02465    0.02070
 17 O     0.08606   -0.27679   -1.02577
 18 O    -0.11954    0.02357   -0.02789
 19 Rh    0.04517   -0.02871    0.08498
 20 Rh   -0.40886   -0.76011    1.30565
 21 O    -0.17473    0.25241    0.03308
 22 O     0.14911    0.26458    0.23089
 23 O    -0.10746    0.06123   -0.13851
 24 O    -0.00055   -0.00715    1.21127
 25 Rh    0.00145    0.01724   -0.94054
 26 Rh    0.00019   -0.00036    1.08424
 27 O    -1.23417    0.01415   -0.63349
 28 O     1.23440    0.01387   -0.63496
 29 O    -0.00499    0.00599   -0.68619
 30 O    -0.00043    0.00705    0.74748
 31 Rh    0.00527   -0.00954   -0.02004
 32 Rh    0.01154   -0.05229    0.27791
 33 O    -1.04610    0.00824    0.01891
 34 O     1.04382    0.00544    0.02407
 35 O    -0.00786   -0.02124   -0.34071
 36 O    -0.01196    0.10807    0.03477
 37 Rh   -0.07712   -0.02514   -0.37037
 38 Rh    0.01929   -0.00097    0.00558
 39 O    -0.01140   -0.01481   -0.03834
 40 O    -0.02596   -0.01759    0.01899
 41 O    -0.05042    0.24674   -0.74434
 42 O    -0.09583   -0.05147   -0.00800
 43 Rh    1.89790   -0.05395   -0.10082
 44 Rh   -1.51716    1.03190    1.07899
 45 O     0.34880    0.39849    1.13969
 46 O    -1.21630    0.09118   -1.30239
 47 O     0.00244    0.02317   -0.10525
 48 O    -0.00059    0.02628    1.18610
 49 Rh    0.00328    0.00324   -0.94855
 50 Rh   -0.00071    0.00011    1.09635
 51 O    -1.23311   -0.01433   -0.63095
 52 O     1.23268   -0.01389   -0.63168
 53 O    -0.00259    0.01579   -0.71621
 54 O    -0.00003    0.01215    0.66796
 55 Rh    0.00695   -0.00455   -0.02751
 56 Rh    0.00233    0.03779    0.37105
 57 O    -1.06623   -0.01500    0.03997
 58 O     1.06453   -0.01311    0.04310
 59 O    -0.00170    0.05401   -0.31769
 60 O    -0.00173   -0.11740   -0.05910
 61 Rh    0.06943   -0.31671   -0.18544
 62 Rh    0.01307   -0.01449   -0.00717
 63 O     0.02892    0.01422    0.01130
 64 O    -0.01696    0.00061    0.00993
 65 O    -0.02370    0.05700   -0.02933
 66 O     0.00987    0.01969    0.00874
 67 Rh   -0.02279   -0.03304    0.09642
 68 Rh    0.09336   -0.12973    0.01438
 69 O     0.07180    0.25188   -0.14020
 70 O     0.11462   -0.17660    0.07076
 71 O    -0.00448    0.00266   -0.06229
 72 N     0.93227    2.39136    0.17160
 73 N     0.13540   -3.65477    0.05768

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.270333    2.115430   22.840606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.929565    3.744943   22.562129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:09  -4.30   +inf  -450.184674    2      1      
iter:   2  20:32:43  -4.67  -3.49  -450.217551    2      1      
iter:   3  20:36:16  -4.85  -2.73  -450.185316    2      1      
iter:   4  20:39:49  -5.44  -3.63  -450.182382    2      1      
iter:   5  20:43:22  -6.25  -4.35  -450.182473    2      1      
iter:   6  20:46:54  -6.38  -4.50  -450.182485    2      1      
iter:   7  20:50:27  -6.44  -4.67  -450.182492    2      1      
iter:   8  20:54:00  -6.77  -4.76  -450.182192    2      1      
iter:   9  20:57:32  -7.06  -4.13  -450.182812    2      1      
iter:  10  21:01:07  -7.12  -4.44  -450.182375    2      1      
iter:  11  21:04:41  -7.29  -4.62  -450.182451    2      1      
iter:  12  21:08:16  -7.54  -4.84  -450.182471    2      1      

Converged after 12 iterations.

Dipole moment: (-59.348406, -37.574473, -0.296183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.913147
Potential:     -250.166580
External:        +0.000000
XC:            -318.783061
Entropy (-ST):   -1.738040
Local:          +22.723043
--------------------------
Free energy:   -451.051491
Extrapolated:  -450.182471

Fermi level: -6.62564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72413    0.16179
  0   328     -6.65115    0.12521
  0   329     -6.57318    0.08262
  0   330     -6.54680    0.06945

  1   327     -6.74283    0.33933
  1   328     -6.70728    0.30822
  1   329     -6.64541    0.24412
  1   330     -6.57803    0.17030



Forces in eV/Ang:
  0 O    -0.00048   -0.01888    1.19600
  1 Rh    0.00387   -0.02165   -0.95660
  2 Rh   -0.00007    0.00006    1.09730
  3 O    -1.20453    0.00022   -0.62901
  4 O     1.20370   -0.00004   -0.62906
  5 O    -0.00061   -0.01802   -0.65690
  6 O    -0.00147   -0.01779    0.66396
  7 Rh    0.00035    0.01156   -0.04555
  8 Rh   -0.00663    0.00386    0.33057
  9 O    -1.00905    0.00739    0.03845
 10 O     1.01104    0.00531    0.04253
 11 O    -0.00400   -0.02756   -0.27806
 12 O     0.01642   -0.01367    0.10111
 13 Rh   -0.03607    0.38012   -0.19539
 14 Rh    0.02391   -0.00033    0.00125
 15 O     0.03090    0.00741    0.01815
 16 O    -0.03571    0.02448    0.02017
 17 O     0.08272   -0.27791   -1.02754
 18 O    -0.11950    0.02388   -0.02788
 19 Rh    0.04433   -0.02819    0.08653
 20 Rh   -0.42440   -0.75286    1.31607
 21 O    -0.17169    0.24660    0.02927
 22 O     0.14961    0.26764    0.23296
 23 O    -0.10452    0.06032   -0.14088
 24 O    -0.00055   -0.00712    1.21123
 25 Rh    0.00144    0.01719   -0.94114
 26 Rh    0.00019   -0.00036    1.08479
 27 O    -1.23433    0.01412   -0.63355
 28 O     1.23457    0.01384   -0.63503
 29 O    -0.00495    0.00604   -0.68597
 30 O    -0.00044    0.00709    0.74613
 31 Rh    0.00526   -0.00968   -0.02007
 32 Rh    0.01142   -0.05225    0.27732
 33 O    -1.04641    0.00820    0.01843
 34 O     1.04410    0.00538    0.02351
 35 O    -0.00777   -0.02118   -0.34060
 36 O    -0.01180    0.10823    0.03506
 37 Rh   -0.07574   -0.02709   -0.36908
 38 Rh    0.01947   -0.00091    0.00572
 39 O    -0.01182   -0.01504   -0.03812
 40 O    -0.02612   -0.01749    0.01906
 41 O    -0.05025    0.24712   -0.73940
 42 O    -0.09594   -0.05131   -0.00845
 43 Rh    1.90624   -0.05493   -0.10233
 44 Rh   -1.51309    1.02708    1.08143
 45 O     0.35159    0.40696    1.12731
 46 O    -1.19908    0.08300   -1.29034
 47 O     0.00234    0.02448   -0.10757
 48 O    -0.00060    0.02633    1.18612
 49 Rh    0.00332    0.00324   -0.94913
 50 Rh   -0.00071    0.00015    1.09691
 51 O    -1.23328   -0.01431   -0.63102
 52 O     1.23285   -0.01387   -0.63174
 53 O    -0.00257    0.01589   -0.71595
 54 O    -0.00005    0.01214    0.66663
 55 Rh    0.00692   -0.00435   -0.02752
 56 Rh    0.00220    0.03771    0.37033
 57 O    -1.06648   -0.01496    0.03944
 58 O     1.06481   -0.01304    0.04257
 59 O    -0.00169    0.05404   -0.31771
 60 O    -0.00164   -0.11803   -0.05899
 61 Rh    0.06880   -0.31514   -0.18472
 62 Rh    0.01300   -0.01447   -0.00687
 63 O     0.02890    0.01439    0.01103
 64 O    -0.01691    0.00073    0.00975
 65 O    -0.02277    0.05725   -0.02855
 66 O     0.00991    0.01947    0.00859
 67 Rh   -0.02251   -0.03311    0.09823
 68 Rh    0.09441   -0.12934    0.01534
 69 O     0.07139    0.24988   -0.13821
 70 O     0.11428   -0.17647    0.07130
 71 O    -0.00421    0.00240   -0.06455
 72 N     0.85287    2.40421    0.15655
 73 N     0.08139   -3.64649    0.07137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277064    2.114583   22.841801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.928670    3.742137   22.564285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:44:07  -4.33   +inf  -450.199369    2      1      
iter:   2  21:47:41  -4.74  -3.53  -450.226249    2      1      
iter:   3  21:51:14  -4.93  -2.75  -450.197124    2      1      
iter:   4  21:54:48  -5.61  -4.03  -450.196414    2      1      
iter:   5  21:58:20  -6.14  -4.14  -450.196824    2      1      
iter:   6  22:01:54  -6.25  -4.26  -450.196839    2      1      
iter:   7  22:05:28  -6.26  -4.50  -450.196834    2      1      
iter:   8  22:09:03  -6.40  -4.56  -450.196481    2      1      
iter:   9  22:12:36  -6.75  -4.34  -450.197158    2      1      
iter:  10  22:16:07  -6.93  -4.20  -450.196710    2      1      
iter:  11  22:19:40  -7.40  -4.94  -450.196783    2      1      

Converged after 11 iterations.

Dipole moment: (-59.349385, -37.573070, -0.296313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.803164
Potential:     -250.080430
External:        +0.000000
XC:            -318.773357
Entropy (-ST):   -1.737753
Local:          +22.722716
--------------------------
Free energy:   -451.065660
Extrapolated:  -450.196783

Fermi level: -6.62586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72372    0.16152
  0   328     -6.65112    0.12507
  0   329     -6.57338    0.08260
  0   330     -6.54686    0.06937

  1   327     -6.74367    0.33982
  1   328     -6.70752    0.30823
  1   329     -6.64563    0.24411
  1   330     -6.57822    0.17026



Forces in eV/Ang:
  0 O    -0.00046   -0.01883    1.19605
  1 Rh    0.00380   -0.02169   -0.95669
  2 Rh   -0.00006    0.00006    1.09710
  3 O    -1.20461    0.00020   -0.62891
  4 O     1.20378   -0.00005   -0.62896
  5 O    -0.00061   -0.01812   -0.65658
  6 O    -0.00151   -0.01772    0.66379
  7 Rh    0.00032    0.01155   -0.04563
  8 Rh   -0.00649    0.00404    0.33059
  9 O    -1.00892    0.00739    0.03868
 10 O     1.01091    0.00528    0.04276
 11 O    -0.00393   -0.02764   -0.27828
 12 O     0.01631   -0.01302    0.10083
 13 Rh   -0.03326    0.38127   -0.19534
 14 Rh    0.02396   -0.00062    0.00042
 15 O     0.03077    0.00768    0.01799
 16 O    -0.03576    0.02417    0.01942
 17 O     0.08226   -0.28093   -1.03072
 18 O    -0.11842    0.02387   -0.02800
 19 Rh    0.04250   -0.02773    0.08738
 20 Rh   -0.43058   -0.74050    1.31610
 21 O    -0.16958    0.24266    0.02896
 22 O     0.15180    0.27018    0.23386
 23 O    -0.10608    0.05947   -0.14167
 24 O    -0.00056   -0.00710    1.21135
 25 Rh    0.00143    0.01727   -0.94133
 26 Rh    0.00020   -0.00034    1.08464
 27 O    -1.23439    0.01413   -0.63342
 28 O     1.23463    0.01386   -0.63491
 29 O    -0.00494    0.00604   -0.68577
 30 O    -0.00046    0.00705    0.74590
 31 Rh    0.00532   -0.00974   -0.02034
 32 Rh    0.01130   -0.05215    0.27723
 33 O    -1.04633    0.00820    0.01856
 34 O     1.04398    0.00540    0.02364
 35 O    -0.00768   -0.02114   -0.34073
 36 O    -0.01217    0.10804    0.03509
 37 Rh   -0.07489   -0.02999   -0.36813
 38 Rh    0.01980   -0.00082    0.00491
 39 O    -0.01194   -0.01522   -0.03828
 40 O    -0.02625   -0.01717    0.01825
 41 O    -0.04933    0.24690   -0.72883
 42 O    -0.09493   -0.05074   -0.00895
 43 Rh    1.89754   -0.05316   -0.09727
 44 Rh   -1.50793    1.01895    1.07879
 45 O     0.35130    0.41431    1.12836
 46 O    -1.18779    0.07125   -1.28999
 47 O    -0.00006    0.02399   -0.10952
 48 O    -0.00061    0.02627    1.18624
 49 Rh    0.00339    0.00318   -0.94929
 50 Rh   -0.00070    0.00015    1.09677
 51 O    -1.23336   -0.01432   -0.63091
 52 O     1.23290   -0.01388   -0.63163
 53 O    -0.00252    0.01601   -0.71561
 54 O    -0.00007    0.01211    0.66642
 55 Rh    0.00689   -0.00423   -0.02772
 56 Rh    0.00207    0.03732    0.37010
 57 O    -1.06637   -0.01497    0.03956
 58 O     1.06472   -0.01303    0.04266
 59 O    -0.00170    0.05402   -0.31780
 60 O    -0.00206   -0.11936   -0.05918
 61 Rh    0.06765   -0.31265   -0.18538
 62 Rh    0.01306   -0.01429   -0.00771
 63 O     0.02881    0.01433    0.01052
 64 O    -0.01661    0.00083    0.00937
 65 O    -0.02275    0.05724   -0.02911
 66 O     0.00996    0.01931    0.00858
 67 Rh   -0.02159   -0.03246    0.09850
 68 Rh    0.09409   -0.12804    0.01598
 69 O     0.07060    0.24594   -0.13764
 70 O     0.11223   -0.17262    0.06845
 71 O    -0.00397    0.00233   -0.06549
 72 N     0.81298    2.48093    0.16333
 73 N     0.12672   -3.70266    0.03526

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.284049    2.115103   22.843103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.924624    3.738524   22.567745    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:01  -4.11   +inf  -450.218783    2      1      
iter:   2  23:05:34  -4.02  -3.14  -450.488638    3      1      
iter:   3  23:09:07  -4.19  -2.36  -450.218810    2      1      
iter:   4  23:12:40  -4.97  -3.57  -450.217278    2      1      
iter:   5  23:16:15  -5.59  -4.01  -450.217480    2      1      
iter:   6  23:19:50  -5.81  -4.17  -450.217277    2      1      
iter:   7  23:23:23  -5.98  -4.33  -450.217556    2      1      
iter:   8  23:26:56  -6.03  -4.25  -450.216671    2      1      
iter:   9  23:30:29  -6.38  -3.92  -450.217706    2      1      
iter:  10  23:34:02  -6.55  -4.30  -450.217352    2      1      
iter:  11  23:37:35  -6.84  -4.34  -450.217403    2      1      
iter:  12  23:41:09  -7.20  -4.69  -450.217321    2      1      
iter:  13  23:44:41  -7.35  -4.85  -450.217406    2      1      
iter:  14  23:48:14  -7.66  -4.71  -450.217235    2      1      

Converged after 14 iterations.

Dipole moment: (-59.350760, -37.570990, -0.297357) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.626273
Potential:     -249.937832
External:        +0.000000
XC:            -318.759232
Entropy (-ST):   -1.737794
Local:          +22.722454
--------------------------
Free energy:   -451.086132
Extrapolated:  -450.217235

Fermi level: -6.62651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72342    0.16110
  0   328     -6.65136    0.12485
  0   329     -6.57399    0.08259
  0   330     -6.54716    0.06920

  1   327     -6.74521    0.34054
  1   328     -6.70799    0.30806
  1   329     -6.64628    0.24412
  1   330     -6.57887    0.17027



Forces in eV/Ang:
  0 O    -0.00044   -0.01889    1.19591
  1 Rh    0.00369   -0.02166   -0.95581
  2 Rh   -0.00004   -0.00012    1.09762
  3 O    -1.20477    0.00019   -0.62888
  4 O     1.20393   -0.00005   -0.62893
  5 O    -0.00058   -0.01825   -0.65666
  6 O    -0.00156   -0.01775    0.66503
  7 Rh    0.00028    0.01161   -0.04375
  8 Rh   -0.00624    0.00407    0.33201
  9 O    -1.00920    0.00741    0.03974
 10 O     1.01121    0.00522    0.04380
 11 O    -0.00387   -0.02767   -0.27667
 12 O     0.01592   -0.01218    0.10190
 13 Rh   -0.02999    0.38253   -0.19048
 14 Rh    0.02376   -0.00069    0.00240
 15 O     0.03079    0.00782    0.01920
 16 O    -0.03597    0.02378    0.02026
 17 O     0.08012   -0.28418   -1.03331
 18 O    -0.11766    0.02366   -0.02774
 19 Rh    0.03997   -0.02696    0.09279
 20 Rh   -0.43622   -0.72544    1.30614
 21 O    -0.16765    0.23900    0.03100
 22 O     0.15543    0.27326    0.23607
 23 O    -0.10609    0.05848   -0.14208
 24 O    -0.00058   -0.00705    1.21117
 25 Rh    0.00143    0.01712   -0.94045
 26 Rh    0.00021   -0.00032    1.08518
 27 O    -1.23452    0.01408   -0.63339
 28 O     1.23476    0.01381   -0.63489
 29 O    -0.00495    0.00608   -0.68602
 30 O    -0.00047    0.00704    0.74725
 31 Rh    0.00538   -0.00997   -0.01847
 32 Rh    0.01118   -0.05201    0.27881
 33 O    -1.04671    0.00818    0.01964
 34 O     1.04431    0.00540    0.02472
 35 O    -0.00749   -0.02113   -0.33890
 36 O    -0.01256    0.10766    0.03694
 37 Rh   -0.07376   -0.03354   -0.36312
 38 Rh    0.01983   -0.00087    0.00728
 39 O    -0.01213   -0.01534   -0.03689
 40 O    -0.02658   -0.01673    0.01910
 41 O    -0.04594    0.24504   -0.71461
 42 O    -0.09439   -0.04966   -0.00923
 43 Rh    1.88045   -0.05004   -0.08472
 44 Rh   -1.50820    1.01433    1.07398
 45 O     0.35431    0.41958    1.11805
 46 O    -1.17899    0.05522   -1.29289
 47 O    -0.00326    0.02332   -0.11088
 48 O    -0.00061    0.02632    1.18616
 49 Rh    0.00349    0.00328   -0.94841
 50 Rh   -0.00069    0.00030    1.09734
 51 O    -1.23352   -0.01427   -0.63091
 52 O     1.23304   -0.01383   -0.63162
 53 O    -0.00245    0.01614   -0.71583
 54 O    -0.00010    0.01214    0.66756
 55 Rh    0.00686   -0.00396   -0.02583
 56 Rh    0.00191    0.03693    0.37146
 57 O    -1.06668   -0.01500    0.04058
 58 O     1.06504   -0.01305    0.04369
 59 O    -0.00173    0.05399   -0.31611
 60 O    -0.00235   -0.12121   -0.05791
 61 Rh    0.06645   -0.30851   -0.18241
 62 Rh    0.01305   -0.01424   -0.00555
 63 O     0.02884    0.01443    0.01156
 64 O    -0.01641    0.00099    0.01065
 65 O    -0.02227    0.05714   -0.02705
 66 O     0.00990    0.01904    0.00856
 67 Rh   -0.02010   -0.03190    0.10404
 68 Rh    0.09362   -0.12675    0.01854
 69 O     0.06859    0.24014   -0.13466
 70 O     0.10976   -0.16774    0.06689
 71 O    -0.00385    0.00177   -0.06574
 72 N     0.84772    2.53898    0.18510
 73 N     0.20654   -3.75511    0.00278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.292039    2.116927   22.844660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.918957    3.734010   22.571956    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:16:18  -3.87   +inf  -450.294980    2      1      
iter:   2  00:19:51  -3.29  -2.77  -451.812198    2      1      
iter:   3  00:23:23  -3.58  -1.94  -450.248854    2      1      
iter:   4  00:26:56  -4.34  -3.53  -450.247426    3      1      
iter:   5  00:30:30  -4.98  -3.64  -450.247613    3      1      
iter:   6  00:34:04  -5.51  -3.85  -450.246014    2      1      
iter:   7  00:37:36  -5.55  -3.84  -450.246243    2      1      
iter:   8  00:41:09  -5.76  -4.16  -450.246019    2      1      
iter:   9  00:44:41  -5.71  -4.26  -450.246610    2      1      
iter:  10  00:48:14  -6.18  -4.29  -450.246294    2      1      
iter:  11  00:51:48  -6.62  -4.36  -450.246414    2      1      
iter:  12  00:55:20  -6.83  -4.46  -450.245979    2      1      
iter:  13  00:58:49  -7.09  -4.35  -450.246454    2      1      
iter:  14  01:02:18  -7.59  -4.42  -450.246296    2      1      

Converged after 14 iterations.

Dipole moment: (-59.352163, -37.568292, -0.297817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.438660
Potential:     -249.790901
External:        +0.000000
XC:            -318.748013
Entropy (-ST):   -1.737311
Local:          +22.722613
--------------------------
Free energy:   -451.114952
Extrapolated:  -450.246296

Fermi level: -6.62721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72343    0.16079
  0   328     -6.65147    0.12453
  0   329     -6.57464    0.08256
  0   330     -6.54714    0.06886

  1   327     -6.74697    0.34138
  1   328     -6.70869    0.30806
  1   329     -6.64682    0.24395
  1   330     -6.57988    0.17059



Forces in eV/Ang:
  0 O    -0.00041   -0.01883    1.19595
  1 Rh    0.00355   -0.02161   -0.95668
  2 Rh   -0.00002   -0.00006    1.09689
  3 O    -1.20456    0.00018   -0.62885
  4 O     1.20370   -0.00005   -0.62891
  5 O    -0.00058   -0.01836   -0.65681
  6 O    -0.00164   -0.01768    0.66397
  7 Rh    0.00023    0.01174   -0.04612
  8 Rh   -0.00590    0.00454    0.33018
  9 O    -1.00875    0.00745    0.03882
 10 O     1.01076    0.00517    0.04287
 11 O    -0.00384   -0.02765   -0.27880
 12 O     0.01588   -0.01104    0.09940
 13 Rh   -0.02618    0.38470   -0.19144
 14 Rh    0.02342   -0.00051   -0.00022
 15 O     0.03066    0.00810    0.01788
 16 O    -0.03614    0.02346    0.01852
 17 O     0.07862   -0.28948   -1.03919
 18 O    -0.11646    0.02355   -0.02885
 19 Rh    0.03663   -0.02595    0.09147
 20 Rh   -0.44072   -0.70610    1.28284
 21 O    -0.16593    0.23598    0.03165
 22 O     0.16074    0.27809    0.23584
 23 O    -0.10695    0.05734   -0.14225
 24 O    -0.00059   -0.00703    1.21132
 25 Rh    0.00142    0.01727   -0.94139
 26 Rh    0.00022   -0.00033    1.08457
 27 O    -1.23428    0.01415   -0.63331
 28 O     1.23450    0.01388   -0.63482
 29 O    -0.00499    0.00607   -0.68625
 30 O    -0.00047    0.00704    0.74608
 31 Rh    0.00545   -0.00991   -0.02095
 32 Rh    0.01111   -0.05189    0.27703
 33 O    -1.04635    0.00818    0.01872
 34 O     1.04389    0.00543    0.02378
 35 O    -0.00737   -0.02112   -0.34074
 36 O    -0.01282    0.10703    0.03528
 37 Rh   -0.07263   -0.03788   -0.36345
 38 Rh    0.01985   -0.00106    0.00502
 39 O    -0.01244   -0.01548   -0.03829
 40 O    -0.02687   -0.01613    0.01730
 41 O    -0.04295    0.24328   -0.69851
 42 O    -0.09279   -0.04847   -0.01084
 43 Rh    1.85846   -0.04656   -0.07737
 44 Rh   -1.51198    1.01162    1.06088
 45 O     0.36248    0.41417    1.07708
 46 O    -1.17126    0.03706   -1.30096
 47 O    -0.00276    0.02313   -0.11214
 48 O    -0.00061    0.02628    1.18627
 49 Rh    0.00363    0.00306   -0.94933
 50 Rh   -0.00068    0.00025    1.09666
 51 O    -1.23331   -0.01434   -0.63089
 52 O     1.23278   -0.01390   -0.63159
 53 O    -0.00238    0.01629   -0.71597
 54 O    -0.00013    0.01208    0.66645
 55 Rh    0.00682   -0.00403   -0.02828
 56 Rh    0.00172    0.03607    0.36947
 57 O    -1.06627   -0.01508    0.03958
 58 O     1.06465   -0.01310    0.04267
 59 O    -0.00168    0.05393   -0.31801
 60 O    -0.00258   -0.12385   -0.06035
 61 Rh    0.06490   -0.30399   -0.18587
 62 Rh    0.01300   -0.01429   -0.00819
 63 O     0.02860    0.01442    0.00975
 64 O    -0.01588    0.00097    0.00931
 65 O    -0.02227    0.05726   -0.02960
 66 O     0.00928    0.01865    0.00736
 67 Rh   -0.01733   -0.03122    0.10261
 68 Rh    0.09336   -0.12559    0.01871
 69 O     0.06681    0.23430   -0.13577
 70 O     0.10684   -0.16261    0.06172
 71 O    -0.00337    0.00076   -0.06533
 72 N     0.89447    2.65151    0.20507
 73 N     0.23439   -3.90161    0.04250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.300664    2.119737   22.846291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.911782    3.728649   22.577367    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:17  -3.75   +inf  -450.291383    3      1      
iter:   2  01:27:48  -3.61  -2.94  -450.933823    3      1      
iter:   3  01:31:21  -3.82  -2.17  -450.288553    3      1      
iter:   4  01:34:53  -4.54  -3.24  -450.283191    3      1      
iter:   5  01:38:27  -5.21  -3.77  -450.283122    2      1      
iter:   6  01:41:59  -5.40  -3.96  -450.282362    2      1      
iter:   7  01:45:32  -5.64  -3.92  -450.283183    2      1      
iter:   8  01:49:04  -5.72  -3.95  -450.281837    2      1      
iter:   9  01:52:36  -5.76  -3.88  -450.282772    2      1      
iter:  10  01:56:07  -6.06  -4.09  -450.282540    2      1      
iter:  11  01:59:41  -6.34  -4.13  -450.282727    2      1      
iter:  12  02:03:13  -6.74  -4.41  -450.282368    2      1      
iter:  13  02:06:43  -6.89  -4.44  -450.282749    2      1      
iter:  14  02:10:12  -7.28  -4.38  -450.282577    2      1      
iter:  15  02:13:36  -7.32  -4.63  -450.282565    2      1      
iter:  16  02:16:59  -7.55  -4.72  -450.282549    2      1      

Converged after 16 iterations.

Dipole moment: (-59.353945, -37.565195, -0.298346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +96.230708
Potential:     -249.629726
External:        +0.000000
XC:            -318.738078
Entropy (-ST):   -1.737142
Local:          +22.723118
--------------------------
Free energy:   -451.151121
Extrapolated:  -450.282549

Fermi level: -6.62843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72374    0.16038
  0   328     -6.65202    0.12415
  0   329     -6.57574    0.08249
  0   330     -6.54752    0.06846

  1   327     -6.74940    0.34233
  1   328     -6.70994    0.30808
  1   329     -6.64800    0.24390
  1   330     -6.58152    0.17103



Forces in eV/Ang:
  0 O    -0.00038   -0.01882    1.19591
  1 Rh    0.00340   -0.02156   -0.95877
  2 Rh    0.00001   -0.00015    1.09447
  3 O    -1.20435    0.00017   -0.62889
  4 O     1.20349   -0.00006   -0.62898
  5 O    -0.00055   -0.01857   -0.65606
  6 O    -0.00173   -0.01766    0.66245
  7 Rh    0.00019    0.01181   -0.04596
  8 Rh   -0.00549    0.00478    0.32973
  9 O    -1.00902    0.00748    0.03889
 10 O     1.01105    0.00507    0.04293
 11 O    -0.00381   -0.02770   -0.27781
 12 O     0.01548   -0.00983    0.10081
 13 Rh   -0.02224    0.38645   -0.18412
 14 Rh    0.02304   -0.00045    0.00148
 15 O     0.03057    0.00825    0.01876
 16 O    -0.03637    0.02299    0.01903
 17 O     0.07641   -0.29461   -1.04300
 18 O    -0.11555    0.02334   -0.02812
 19 Rh    0.03284   -0.02509    0.09594
 20 Rh   -0.44277   -0.68338    1.25167
 21 O    -0.16319    0.23297    0.03398
 22 O     0.16616    0.28285    0.23678
 23 O    -0.10697    0.05593   -0.14580
 24 O    -0.00061   -0.00698    1.21136
 25 Rh    0.00141    0.01722   -0.94360
 26 Rh    0.00023   -0.00031    1.08228
 27 O    -1.23405    0.01410   -0.63337
 28 O     1.23426    0.01384   -0.63489
 29 O    -0.00508    0.00610   -0.68581
 30 O    -0.00046    0.00701    0.74452
 31 Rh    0.00552   -0.01010   -0.02084
 32 Rh    0.01106   -0.05165    0.27665
 33 O    -1.04677    0.00810    0.01870
 34 O     1.04425    0.00539    0.02375
 35 O    -0.00715   -0.02109   -0.33947
 36 O    -0.01301    0.10592    0.03816
 37 Rh   -0.07132   -0.04264   -0.35568
 38 Rh    0.01985   -0.00132    0.00711
 39 O    -0.01284   -0.01565   -0.03728
 40 O    -0.02719   -0.01547    0.01777
 41 O    -0.03890    0.24001   -0.67642
 42 O    -0.09128   -0.04694   -0.01132
 43 Rh    1.83018   -0.04331   -0.06209
 44 Rh   -1.51732    1.00868    1.04516
 45 O     0.37335    0.41102    1.03940
 46 O    -1.16306    0.01702   -1.30664
 47 O    -0.00234    0.02312   -0.11651
 48 O    -0.00061    0.02626    1.18633
 49 Rh    0.00378    0.00304   -0.95155
 50 Rh   -0.00066    0.00033    1.09436
 51 O    -1.23311   -0.01429   -0.63099
 52 O     1.23255   -0.01384   -0.63167
 53 O    -0.00230    0.01650   -0.71537
 54 O    -0.00017    0.01209    0.66486
 55 Rh    0.00679   -0.00378   -0.02814
 56 Rh    0.00145    0.03527    0.36884
 57 O    -1.06660   -0.01508    0.03948
 58 O     1.06499   -0.01308    0.04259
 59 O    -0.00166    0.05390   -0.31685
 60 O    -0.00273   -0.12631   -0.05884
 61 Rh    0.06315   -0.29773   -0.18184
 62 Rh    0.01297   -0.01420   -0.00642
 63 O     0.02836    0.01460    0.01010
 64 O    -0.01531    0.00113    0.01012
 65 O    -0.02139    0.05762   -0.02721
 66 O     0.00888    0.01831    0.00777
 67 Rh   -0.01361   -0.02967    0.10723
 68 Rh    0.09248   -0.12462    0.02111
 69 O     0.06449    0.22760   -0.13401
 70 O     0.10295   -0.15649    0.05818
 71 O    -0.00293   -0.00041   -0.06859
 72 N     0.86493    2.75036    0.24264
 73 N     0.21431   -4.01582    0.06079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.309071    2.123655   22.848245    ( 0.0000,  0.0000,  0.0000)
  73 N      3.902713    3.722326   22.583462    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:31:19  -3.60   +inf  -450.405798    2      1      
iter:   2  02:34:55  -2.92  -2.58  -453.904091    2      1      
iter:   3  02:38:40  -3.22  -1.78  -450.333865    2      1      
iter:   4  02:42:26  -3.97  -3.40  -450.328121    2      1      
iter:   5  02:46:11  -4.49  -3.49  -450.331438    3      1      
iter:   6  02:49:57  -4.99  -3.45  -450.327428    3      1      
iter:   7  02:53:42  -5.38  -3.89  -450.327356    2      1      
iter:   8  02:57:27  -5.63  -3.99  -450.326895    2      1      
iter:   9  03:01:12  -5.50  -3.91  -450.329404    2      1      
iter:  10  03:04:55  -5.67  -3.53  -450.326470    2      1      
iter:  11  03:08:41  -5.85  -4.05  -450.327829    2      1      
iter:  12  03:12:25  -6.19  -3.97  -450.326979    2      1      
iter:  13  03:16:08  -6.58  -4.24  -450.327115    2      1      
iter:  14  03:19:51  -6.61  -4.36  -450.327042    2      1      
iter:  15  03:23:33  -7.09  -4.55  -450.327211    2      1      
iter:  16  03:27:12  -7.26  -4.33  -450.326791    2      1      
iter:  17  03:30:51  -7.35  -4.44  -450.327056    2      1      
iter:  18  03:34:31  -7.54  -4.60  -450.326884    2      1      

Converged after 18 iterations.

Dipole moment: (-59.355764, -37.561422, -0.299940) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +95.995999
Potential:     -249.446860
External:        +0.000000
XC:            -318.730611
Entropy (-ST):   -1.737127
Local:          +22.723150
--------------------------
Free energy:   -451.195448
Extrapolated:  -450.326884

Fermi level: -6.62959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72386    0.15992
  0   328     -6.65231    0.12368
  0   329     -6.57683    0.08246
  0   330     -6.54756    0.06793

  1   327     -6.75194    0.34341
  1   328     -6.71086    0.30786
  1   329     -6.64902    0.24375
  1   330     -6.58318    0.17157



Forces in eV/Ang:
  0 O    -0.00034   -0.01886    1.19686
  1 Rh    0.00322   -0.02148   -0.95680
  2 Rh    0.00005   -0.00033    1.09471
  3 O    -1.20478    0.00014   -0.62844
  4 O     1.20390   -0.00007   -0.62854
  5 O    -0.00052   -0.01880   -0.65607
  6 O    -0.00183   -0.01769    0.66331
  7 Rh    0.00014    0.01195   -0.04493
  8 Rh   -0.00499    0.00493    0.33093
  9 O    -1.00902    0.00748    0.03918
 10 O     1.01106    0.00495    0.04321
 11 O    -0.00377   -0.02782   -0.27759
 12 O     0.01503   -0.00862    0.10043
 13 Rh   -0.01834    0.38821   -0.17886
 14 Rh    0.02261   -0.00053    0.00247
 15 O     0.03056    0.00841    0.01893
 16 O    -0.03681    0.02246    0.01893
 17 O     0.07512   -0.29954   -1.04847
 18 O    -0.11428    0.02296   -0.02882
 19 Rh    0.02925   -0.02374    0.10119
 20 Rh   -0.44410   -0.66272    1.21482
 21 O    -0.16144    0.23067    0.03730
 22 O     0.17284    0.28762    0.23795
 23 O    -0.10662    0.05432   -0.14697
 24 O    -0.00064   -0.00692    1.21232
 25 Rh    0.00141    0.01705   -0.94168
 26 Rh    0.00025   -0.00030    1.08265
 27 O    -1.23445    0.01406   -0.63296
 28 O     1.23466    0.01380   -0.63449
 29 O    -0.00514    0.00615   -0.68598
 30 O    -0.00046    0.00703    0.74544
 31 Rh    0.00560   -0.01046   -0.01999
 32 Rh    0.01099   -0.05144    0.27778
 33 O    -1.04690    0.00805    0.01892
 34 O     1.04433    0.00540    0.02397
 35 O    -0.00688   -0.02105   -0.33873
 36 O    -0.01340    0.10497    0.03917
 37 Rh   -0.07017   -0.04808   -0.34989
 38 Rh    0.01982   -0.00168    0.00867
 39 O    -0.01298   -0.01565   -0.03700
 40 O    -0.02779   -0.01473    0.01734
 41 O    -0.03388    0.23549   -0.65154
 42 O    -0.08967   -0.04506   -0.01320
 43 Rh    1.79594   -0.03980   -0.04408
 44 Rh   -1.52229    1.00851    1.02647
 45 O     0.38627    0.40308    0.98711
 46 O    -1.15639   -0.00531   -1.31497
 47 O    -0.00340    0.02275   -0.11842
 48 O    -0.00061    0.02630    1.18743
 49 Rh    0.00397    0.00309   -0.94961
 50 Rh   -0.00064    0.00049    1.09467
 51 O    -1.23356   -0.01424   -0.63064
 52 O     1.23294   -0.01380   -0.63131
 53 O    -0.00221    0.01673   -0.71549
 54 O    -0.00022    0.01210    0.66561
 55 Rh    0.00676   -0.00341   -0.02718
 56 Rh    0.00117    0.03456    0.36963
 57 O    -1.06662   -0.01510    0.03954
 58 O     1.06502   -0.01308    0.04269
 59 O    -0.00167    0.05395   -0.31625
 60 O    -0.00292   -0.12943   -0.05904
 61 Rh    0.06118   -0.29046   -0.17998
 62 Rh    0.01289   -0.01386   -0.00548
 63 O     0.02831    0.01466    0.00971
 64 O    -0.01493    0.00130    0.01025
 65 O    -0.02069    0.05796   -0.02565
 66 O     0.00840    0.01783    0.00674
 67 Rh   -0.00980   -0.02821    0.11242
 68 Rh    0.09104   -0.12297    0.02426
 69 O     0.06135    0.21960   -0.13157
 70 O     0.09884   -0.14903    0.05418
 71 O    -0.00249   -0.00172   -0.06916
 72 N     0.86494    2.90570    0.26905
 73 N     0.23272   -4.11631    0.10703

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.317630    2.129011   22.850250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.892469    3.715815   22.590551    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:45:26  -3.53   +inf  -450.402627    3      1      
iter:   2  03:49:11  -3.54  -2.88  -451.038833    3      1      
iter:   3  03:52:55  -3.73  -2.16  -450.385922    3      1      
iter:   4  03:56:39  -4.29  -2.98  -450.381328    3      1      
iter:   5  04:00:22  -4.91  -3.64  -450.379477    2      1      
iter:   6  04:04:06  -5.21  -3.75  -450.379073    2      1      
iter:   7  04:07:49  -5.45  -3.95  -450.379301    2      1      
iter:   8  04:11:33  -5.50  -3.87  -450.379275    2      1      
iter:   9  04:15:18  -5.37  -3.33  -450.378261    2      1      
iter:  10  04:19:01  -5.71  -4.14  -450.379572    2      1      
iter:  11  04:22:46  -5.77  -3.93  -450.378262    2      1      
iter:  12  04:26:30  -6.17  -4.28  -450.378725    2      1      
iter:  13  04:30:13  -6.55  -4.35  -450.378740    2      1      
iter:  14  04:33:54  -6.96  -4.36  -450.378171    2      1      
iter:  15  04:37:35  -6.87  -4.01  -450.378625    2      1      
iter:  16  04:41:14  -7.23  -4.56  -450.378669    2      1      
iter:  17  04:44:55  -7.42  -4.63  -450.378432    2      1      

Converged after 17 iterations.

Dipole moment: (-59.357646, -37.557401, -0.301327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +95.735500
Potential:     -249.243213
External:        +0.000000
XC:            -318.725831
Entropy (-ST):   -1.737225
Local:          +22.723724
--------------------------
Free energy:   -451.247044
Extrapolated:  -450.378432

Fermi level: -6.63066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72403    0.15951
  0   328     -6.65238    0.12313
  0   329     -6.57785    0.08244
  0   330     -6.54720    0.06726

  1   327     -6.75451    0.34457
  1   328     -6.71165    0.30759
  1   329     -6.64984    0.24347
  1   330     -6.58502    0.17237



Forces in eV/Ang:
  0 O    -0.00031   -0.01861    1.19614
  1 Rh    0.00303   -0.02131   -0.95722
  2 Rh    0.00009    0.00003    1.09533
  3 O    -1.20460    0.00014   -0.62886
  4 O     1.20371   -0.00005   -0.62899
  5 O    -0.00048   -0.01885   -0.65623
  6 O    -0.00192   -0.01746    0.66372
  7 Rh    0.00009    0.01219   -0.04531
  8 Rh   -0.00443    0.00612    0.33044
  9 O    -1.00895    0.00757    0.03933
 10 O     1.01101    0.00489    0.04332
 11 O    -0.00373   -0.02748   -0.27818
 12 O     0.01443   -0.00694    0.09801
 13 Rh   -0.01474    0.39014   -0.17460
 14 Rh    0.02225    0.00034    0.00225
 15 O     0.03063    0.00863    0.01878
 16 O    -0.03735    0.02193    0.01845
 17 O     0.07395   -0.30465   -1.05398
 18 O    -0.11241    0.02229   -0.03026
 19 Rh    0.02537   -0.02210    0.10471
 20 Rh   -0.44140   -0.63885    1.16962
 21 O    -0.15958    0.22951    0.04064
 22 O     0.17976    0.29269    0.23797
 23 O    -0.10631    0.05299   -0.14936
 24 O    -0.00068   -0.00688    1.21201
 25 Rh    0.00138    0.01751   -0.94228
 26 Rh    0.00027   -0.00035    1.08350
 27 O    -1.23425    0.01418   -0.63315
 28 O     1.23445    0.01392   -0.63469
 29 O    -0.00520    0.00615   -0.68645
 30 O    -0.00046    0.00699    0.74543
 31 Rh    0.00567   -0.00993   -0.02046
 32 Rh    0.01094   -0.05132    0.27725
 33 O    -1.04702    0.00807    0.01906
 34 O     1.04441    0.00550    0.02407
 35 O    -0.00665   -0.02109   -0.33903
 36 O    -0.01382    0.10349    0.03870
 37 Rh   -0.06894   -0.05309   -0.34535
 38 Rh    0.01963   -0.00212    0.00869
 39 O    -0.01325   -0.01564   -0.03679
 40 O    -0.02836   -0.01375    0.01666
 41 O    -0.02876    0.22972   -0.62439
 42 O    -0.08728   -0.04256   -0.01602
 43 Rh    1.75468   -0.03647   -0.02610
 44 Rh   -1.52728    1.00999    1.00106
 45 O     0.40795    0.39128    0.91380
 46 O    -1.15035   -0.02804   -1.32463
 47 O    -0.00343    0.02252   -0.12148
 48 O    -0.00061    0.02607    1.18680
 49 Rh    0.00418    0.00244   -0.95024
 50 Rh   -0.00062    0.00018    1.09533
 51 O    -1.23340   -0.01438   -0.63093
 52 O     1.23272   -0.01394   -0.63158
 53 O    -0.00213    0.01679   -0.71575
 54 O    -0.00026    0.01192    0.66589
 55 Rh    0.00670   -0.00404   -0.02766
 56 Rh    0.00084    0.03284    0.36875
 57 O    -1.06662   -0.01529    0.03953
 58 O     1.06504   -0.01324    0.04272
 59 O    -0.00168    0.05361   -0.31652
 60 O    -0.00298   -0.13297   -0.06087
 61 Rh    0.05931   -0.28313   -0.17997
 62 Rh    0.01278   -0.01445   -0.00567
 63 O     0.02800    0.01462    0.00921
 64 O    -0.01431    0.00130    0.01022
 65 O    -0.01971    0.05830   -0.02553
 66 O     0.00777    0.01709    0.00477
 67 Rh   -0.00542   -0.02698    0.11589
 68 Rh    0.08923   -0.12185    0.02511
 69 O     0.05829    0.21189   -0.12963
 70 O     0.09416   -0.14122    0.04910
 71 O    -0.00200   -0.00342   -0.07088
 72 N     0.84594    3.09545    0.27628
 73 N     0.20353   -4.32071    0.15631

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.325896    2.135306   22.851984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.880722    3.708830   22.598358    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:17  -3.46   +inf  -450.450844    2      1      
iter:   2  05:14:04  -3.96  -3.09  -450.591004    3      1      
iter:   3  05:17:53  -4.14  -2.49  -450.449077    3      1      
iter:   4  05:21:41  -4.53  -2.91  -450.441626    3      1      
iter:   5  05:25:30  -4.98  -3.53  -450.439919    2      1      
iter:   6  05:29:19  -5.17  -3.71  -450.438490    2      1      
iter:   7  05:33:07  -5.45  -3.89  -450.438773    2      1      
iter:   8  05:36:55  -5.24  -3.86  -450.437656    2      1      
iter:   9  05:40:45  -5.53  -4.16  -450.438355    2      1      
iter:  10  05:44:35  -5.61  -4.19  -450.437507    2      1      
iter:  11  05:48:25  -6.01  -4.14  -450.438179    2      1      
iter:  12  05:52:17  -6.40  -4.32  -450.437496    2      1      
iter:  13  05:56:06  -6.68  -3.93  -450.438010    2      1      
iter:  14  05:59:50  -7.21  -4.50  -450.437979    2      1      
iter:  15  06:03:36  -7.38  -4.53  -450.437915    2      1      
iter:  16  06:07:18  -7.26  -4.73  -450.437729    2      1      
iter:  17  06:11:00  -7.52  -4.64  -450.437900    2      1      

Converged after 17 iterations.

Dipole moment: (-59.359501, -37.553356, -0.302576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +95.488008
Potential:     -249.050867
External:        +0.000000
XC:            -318.730492
Entropy (-ST):   -1.737125
Local:          +22.724014
--------------------------
Free energy:   -451.306463
Extrapolated:  -450.437900

Fermi level: -6.63132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72400    0.15920
  0   328     -6.65192    0.12251
  0   329     -6.57845    0.08240
  0   330     -6.54613    0.06645

  1   327     -6.75673    0.34578
  1   328     -6.71194    0.30724
  1   329     -6.65006    0.24298
  1   330     -6.58674    0.17348



Forces in eV/Ang:
  0 O    -0.00027   -0.01867    1.19560
  1 Rh    0.00285   -0.02127   -0.95585
  2 Rh    0.00014   -0.00023    1.09701
  3 O    -1.20469    0.00009   -0.62850
  4 O     1.20380   -0.00008   -0.62867
  5 O    -0.00044   -0.01916   -0.65619
  6 O    -0.00203   -0.01755    0.66468
  7 Rh    0.00005    0.01223   -0.04447
  8 Rh   -0.00384    0.00605    0.33155
  9 O    -1.00861    0.00761    0.03998
 10 O     1.01069    0.00478    0.04393
 11 O    -0.00368   -0.02776   -0.27776
 12 O     0.01394   -0.00595    0.09574
 13 Rh   -0.01154    0.39146   -0.16952
 14 Rh    0.02177    0.00025    0.00150
 15 O     0.03066    0.00872    0.01834
 16 O    -0.03794    0.02131    0.01801
 17 O     0.07278   -0.30974   -1.05978
 18 O    -0.11028    0.02118   -0.03129
 19 Rh    0.02127   -0.02060    0.10558
 20 Rh   -0.43331   -0.61575    1.10539
 21 O    -0.15792    0.22904    0.04339
 22 O     0.18682    0.29674    0.23628
 23 O    -0.10623    0.05132   -0.15218
 24 O    -0.00072   -0.00679    1.21151
 25 Rh    0.00135    0.01731   -0.94096
 26 Rh    0.00029   -0.00030    1.08528
 27 O    -1.23432    0.01414   -0.63288
 28 O     1.23450    0.01387   -0.63444
 29 O    -0.00529    0.00624   -0.68649
 30 O    -0.00047    0.00702    0.74643
 31 Rh    0.00575   -0.01037   -0.01977
 32 Rh    0.01092   -0.05095    0.27823
 33 O    -1.04685    0.00790    0.01964
 34 O     1.04422    0.00544    0.02459
 35 O    -0.00640   -0.02099   -0.33809
 36 O    -0.01404    0.10193    0.03881
 37 Rh   -0.06754   -0.05907   -0.34011
 38 Rh    0.01932   -0.00250    0.00851
 39 O    -0.01328   -0.01563   -0.03697
 40 O    -0.02919   -0.01280    0.01565
 41 O    -0.02421    0.22305   -0.59521
 42 O    -0.08426   -0.03978   -0.01880
 43 Rh    1.70541   -0.03461   -0.00977
 44 Rh   -1.53139    1.01289    0.96718
 45 O     0.43734    0.37545    0.82384
 46 O    -1.14611   -0.05099   -1.33761
 47 O    -0.00169    0.02263   -0.12416
 48 O    -0.00060    0.02612    1.18648
 49 Rh    0.00439    0.00257   -0.94892
 50 Rh   -0.00059    0.00037    1.09711
 51 O    -1.23352   -0.01431   -0.63070
 52 O     1.23278   -0.01387   -0.63133
 53 O    -0.00203    0.01704   -0.71571
 54 O    -0.00031    0.01197    0.66669
 55 Rh    0.00665   -0.00348   -0.02693
 56 Rh    0.00045    0.03211    0.36933
 57 O    -1.06632   -0.01525    0.03988
 58 O     1.06475   -0.01318    0.04311
 59 O    -0.00168    0.05378   -0.31573
 60 O    -0.00289   -0.13590   -0.06211
 61 Rh    0.05739   -0.27366   -0.17941
 62 Rh    0.01264   -0.01412   -0.00646
 63 O     0.02778    0.01475    0.00834
 64 O    -0.01385    0.00148    0.01001
 65 O    -0.01880    0.05882   -0.02484
 66 O     0.00695    0.01660    0.00330
 67 Rh   -0.00022   -0.02441    0.11625
 68 Rh    0.08687   -0.12044    0.02427
 69 O     0.05521    0.20441   -0.12937
 70 O     0.08921   -0.13294    0.04315
 71 O    -0.00146   -0.00510   -0.07307
 72 N     0.87330    3.31567    0.34391
 73 N     0.23004   -4.53599    0.24817

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.334417    2.142559   22.854176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.868090    3.701800   22.607295    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:34:37  -3.39   +inf  -450.513204    3      1      
iter:   2  06:38:29  -3.80  -3.05  -450.780749    3      1      
iter:   3  06:42:19  -4.00  -2.38  -450.528088    3      1      
iter:   4  06:46:08  -4.41  -2.86  -450.508057    3      1      
iter:   5  06:49:58  -4.86  -3.42  -450.508980    3      1      
iter:   6  06:53:45  -5.05  -3.57  -450.506212    2      1      
iter:   7  06:57:35  -5.37  -3.75  -450.506850    2      1      
iter:   8  07:01:25  -5.21  -3.82  -450.506232    2      1      
iter:   9  07:05:15  -5.22  -4.11  -450.505449    2      1      
iter:  10  07:09:04  -5.64  -4.08  -450.506206    2      1      
iter:  11  07:12:54  -6.08  -4.18  -450.506124    2      1      
iter:  12  07:16:43  -6.57  -4.29  -450.505660    2      1      
iter:  13  07:20:32  -6.85  -4.37  -450.506199    2      1      
iter:  14  07:24:14  -7.09  -4.26  -450.505881    2      1      
iter:  15  07:27:58  -7.24  -4.60  -450.505822    2      1      
iter:  16  07:31:39  -7.35  -4.74  -450.505813    2      1      
iter:  17  07:35:20  -7.35  -4.86  -450.505784    2      1      
iter:  18  07:38:59  -7.39  -4.92  -450.505775    2      1      
iter:  19  07:42:39  -7.61  -5.02  -450.506054    2      1      

Converged after 19 iterations.

Dipole moment: (-59.361398, -37.549182, -0.303423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +95.208141
Potential:     -248.837280
External:        +0.000000
XC:            -318.733152
Entropy (-ST):   -1.737135
Local:          +22.724804
--------------------------
Free energy:   -451.374621
Extrapolated:  -450.506054

Fermi level: -6.63256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72498    0.15909
  0   328     -6.65198    0.12186
  0   329     -6.57954    0.08233
  0   330     -6.54542    0.06554

  1   327     -6.75946    0.34692
  1   328     -6.71297    0.30704
  1   329     -6.65089    0.24252
  1   330     -6.58938    0.17498



Forces in eV/Ang:
  0 O    -0.00023   -0.01866    1.19541
  1 Rh    0.00267   -0.02104   -0.95702
  2 Rh    0.00019   -0.00032    1.09603
  3 O    -1.20436    0.00010   -0.62834
  4 O     1.20347   -0.00004   -0.62855
  5 O    -0.00043   -0.01937   -0.65580
  6 O    -0.00215   -0.01754    0.66323
  7 Rh    0.00000    0.01246   -0.04583
  8 Rh   -0.00321    0.00636    0.33052
  9 O    -1.00823    0.00770    0.03977
 10 O     1.01032    0.00469    0.04370
 11 O    -0.00364   -0.02785   -0.27823
 12 O     0.01357   -0.00460    0.09412
 13 Rh   -0.00884    0.39223   -0.16344
 14 Rh    0.02120    0.00062    0.00137
 15 O     0.03052    0.00886    0.01794
 16 O    -0.03847    0.02073    0.01759
 17 O     0.07122   -0.31423   -1.06415
 18 O    -0.10802    0.01976   -0.03135
 19 Rh    0.01681   -0.01905    0.10476
 20 Rh   -0.41842   -0.58466    1.03469
 21 O    -0.15586    0.22890    0.04600
 22 O     0.19302    0.29844    0.23295
 23 O    -0.10750    0.04967   -0.15563
 24 O    -0.00077   -0.00672    1.21146
 25 Rh    0.00132    0.01718   -0.94223
 26 Rh    0.00031   -0.00033    1.08442
 27 O    -1.23396    0.01412   -0.63274
 28 O     1.23413    0.01384   -0.63431
 29 O    -0.00542    0.00625   -0.68628
 30 O    -0.00047    0.00696    0.74496
 31 Rh    0.00580   -0.01063   -0.02130
 32 Rh    0.01093   -0.05076    0.27694
 33 O    -1.04665    0.00773    0.01936
 34 O     1.04402    0.00541    0.02428
 35 O    -0.00611   -0.02096   -0.33792
 36 O    -0.01392    0.09968    0.03985
 37 Rh   -0.06570   -0.06484   -0.33342
 38 Rh    0.01874   -0.00316    0.00875
 39 O    -0.01316   -0.01561   -0.03720
 40 O    -0.03012   -0.01172    0.01489
 41 O    -0.01931    0.21455   -0.56248
 42 O    -0.08122   -0.03689   -0.02055
 43 Rh    1.64679   -0.03391    0.00489
 44 Rh   -1.53584    1.01551    0.92561
 45 O     0.47996    0.34678    0.69690
 46 O    -1.13836   -0.07336   -1.34879
 47 O     0.00154    0.02285   -0.12754
 48 O    -0.00059    0.02612    1.18643
 49 Rh    0.00462    0.00245   -0.95023
 50 Rh   -0.00056    0.00049    1.09616
 51 O    -1.23322   -0.01430   -0.63065
 52 O     1.23241   -0.01387   -0.63126
 53 O    -0.00194    0.01726   -0.71525
 54 O    -0.00035    0.01202    0.66517
 55 Rh    0.00659   -0.00329   -0.02837
 56 Rh    0.00001    0.03113    0.36750
 57 O    -1.06601   -0.01528    0.03938
 58 O     1.06444   -0.01319    0.04271
 59 O    -0.00163    0.05382   -0.31571
 60 O    -0.00254   -0.13885   -0.06235
 61 Rh    0.05542   -0.26333   -0.17850
 62 Rh    0.01253   -0.01399   -0.00687
 63 O     0.02730    0.01478    0.00735
 64 O    -0.01327    0.00153    0.00982
 65 O    -0.01801    0.05936   -0.02432
 66 O     0.00601    0.01616    0.00282
 67 Rh    0.00552   -0.02149    0.11477
 68 Rh    0.08346   -0.11871    0.02322
 69 O     0.05279    0.19712   -0.13007
 70 O     0.08297   -0.12315    0.03699
 71 O    -0.00086   -0.00685   -0.07592
 72 N     0.87295    3.61289    0.39189
 73 N     0.16165   -4.82980    0.43194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.342824    2.150245   22.856388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.854818    3.694623   22.616968    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:23  -3.29   +inf  -450.791371    3      1      
iter:   2  08:03:11  -2.45  -2.36  -460.210915    3      1      
iter:   3  08:07:01  -2.82  -1.59  -450.777224    3      1      
iter:   4  08:10:49  -3.33  -2.48  -450.594275    3      1      
iter:   5  08:14:38  -4.09  -3.27  -450.590748    3      1      
iter:   6  08:18:26  -4.26  -3.25  -450.582630    2      1      
iter:   7  08:22:15  -4.81  -3.41  -450.583224    2      1      
iter:   8  08:26:05  -5.09  -3.72  -450.581272    2      1      
iter:   9  08:29:53  -5.17  -3.65  -450.582247    2      1      
iter:  10  08:33:44  -5.11  -3.72  -450.581125    2      1      
iter:  11  08:37:32  -5.51  -4.15  -450.581540    2      1      
iter:  12  08:41:20  -6.10  -3.97  -450.581141    2      1      
iter:  13  08:45:09  -6.43  -4.29  -450.580946    2      1      
iter:  14  08:48:53  -6.83  -4.41  -450.581223    2      1      
iter:  15  08:52:32  -7.19  -4.33  -450.580956    2      1      
iter:  16  08:56:12  -7.06  -4.46  -450.580747    2      1      
iter:  17  08:59:53  -7.08  -4.38  -450.580971    2      1      
iter:  18  09:03:35  -7.25  -4.46  -450.580813    2      1      
iter:  19  09:07:15  -7.40  -4.80  -450.580712    2      1      
iter:  20  09:10:46  -7.62  -4.88  -450.580884    2      1      

Converged after 20 iterations.

Dipole moment: (-59.363373, -37.545017, -0.305200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +94.939835
Potential:     -248.635369
External:        +0.000000
XC:            -318.739305
Entropy (-ST):   -1.737924
Local:          +22.722916
--------------------------
Free energy:   -451.449846
Extrapolated:  -450.580884

Fermi level: -6.63380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72594    0.15896
  0   328     -6.65197    0.12118
  0   329     -6.58070    0.08229
  0   330     -6.54455    0.06458

  1   327     -6.76217    0.34804
  1   328     -6.71367    0.30654
  1   329     -6.65174    0.24211
  1   330     -6.59207    0.17652



Forces in eV/Ang:
  0 O    -0.00018   -0.01865    1.19356
  1 Rh    0.00247   -0.02097   -0.95579
  2 Rh    0.00023   -0.00042    1.09738
  3 O    -1.20513    0.00005   -0.62837
  4 O     1.20424   -0.00006   -0.62862
  5 O    -0.00042   -0.01956   -0.65651
  6 O    -0.00221   -0.01755    0.66518
  7 Rh   -0.00002    0.01253   -0.04467
  8 Rh   -0.00255    0.00658    0.33200
  9 O    -1.00818    0.00776    0.04040
 10 O     1.01029    0.00460    0.04429
 11 O    -0.00356   -0.02792   -0.27752
 12 O     0.01296   -0.00337    0.09199
 13 Rh   -0.00660    0.39253   -0.15563
 14 Rh    0.02075    0.00106    0.00185
 15 O     0.03038    0.00897    0.01764
 16 O    -0.03911    0.01998    0.01720
 17 O     0.07082   -0.31733   -1.06335
 18 O    -0.10486    0.01793   -0.03211
 19 Rh    0.01358   -0.01677    0.11076
 20 Rh   -0.40416   -0.56273    0.97262
 21 O    -0.15477    0.22919    0.05132
 22 O     0.19964    0.29986    0.23399
 23 O    -0.10627    0.04790   -0.15714
 24 O    -0.00082   -0.00660    1.20983
 25 Rh    0.00127    0.01713   -0.94109
 26 Rh    0.00034   -0.00027    1.08595
 27 O    -1.23471    0.01412   -0.63278
 28 O     1.23487    0.01384   -0.63436
 29 O    -0.00547    0.00637   -0.68717
 30 O    -0.00049    0.00700    0.74677
 31 Rh    0.00586   -0.01076   -0.02025
 32 Rh    0.01088   -0.05045    0.27814
 33 O    -1.04680    0.00760    0.01996
 34 O     1.04420    0.00544    0.02480
 35 O    -0.00583   -0.02090   -0.33667
 36 O    -0.01430    0.09771    0.04015
 37 Rh   -0.06386   -0.07023   -0.32480
 38 Rh    0.01826   -0.00367    0.00984
 39 O    -0.01312   -0.01542   -0.03727
 40 O    -0.03099   -0.01067    0.01367
 41 O    -0.01429    0.20501   -0.52558
 42 O    -0.07786   -0.03304   -0.02335
 43 Rh    1.58298   -0.03329    0.02762
 44 Rh   -1.52933    1.01855    0.89869
 45 O     0.53399    0.31981    0.54452
 46 O    -1.13140   -0.09702   -1.35815
 47 O     0.00035    0.02200   -0.12878
 48 O    -0.00058    0.02608    1.18478
 49 Rh    0.00486    0.00239   -0.94908
 50 Rh   -0.00052    0.00051    1.09763
 51 O    -1.23403   -0.01427   -0.63074
 52 O     1.23316   -0.01385   -0.63134
 53 O    -0.00185    0.01737   -0.71596
 54 O    -0.00038    0.01199    0.66688
 55 Rh    0.00651   -0.00308   -0.02729
 56 Rh   -0.00048    0.03009    0.36789
 57 O    -1.06600   -0.01532    0.03974
 58 O     1.06443   -0.01321    0.04316
 59 O    -0.00169    0.05381   -0.31460
 60 O    -0.00236   -0.14205   -0.06324
 61 Rh    0.05325   -0.25331   -0.17494
 62 Rh    0.01237   -0.01411   -0.00614
 63 O     0.02703    0.01472    0.00681
 64 O    -0.01290    0.00175    0.00974
 65 O    -0.01676    0.05976   -0.02278
 66 O     0.00529    0.01531    0.00115
 67 Rh    0.01010   -0.01892    0.11957
 68 Rh    0.07937   -0.11621    0.02567
 69 O     0.04876    0.18838   -0.12554
 70 O     0.07767   -0.11290    0.03251
 71 O    -0.00055   -0.00842   -0.07674
 72 N     0.92922    3.96749    0.45095
 73 N     0.10048   -5.08869    0.52678

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.352562    2.160737   22.859048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.839232    3.688782   22.626160    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:02  -3.21   +inf  -450.733235    3      1      
iter:   2  09:22:48  -2.94  -2.61  -453.461567    3      1      
iter:   3  09:26:34  -3.24  -1.86  -450.732491    3      1      
iter:   4  09:30:10  -3.80  -2.69  -450.673641    3      1      
iter:   5  09:33:34  -4.50  -3.42  -450.670947    3      1      
iter:   6  09:36:57  -4.64  -3.48  -450.667570    2      1      
iter:   7  09:40:22  -5.16  -3.45  -450.669719    2      1      
iter:   8  09:43:48  -5.25  -3.66  -450.667009    2      1      
iter:   9  09:47:12  -5.21  -3.62  -450.668515    2      1      
iter:  10  09:50:39  -5.20  -3.69  -450.667692    3      1      
iter:  11  09:54:05  -5.47  -3.71  -450.667378    2      1      
iter:  12  09:57:30  -5.74  -4.17  -450.667078    2      1      
iter:  13  10:00:54  -6.06  -4.13  -450.668664    2      1      
iter:  14  10:04:20  -6.33  -3.80  -450.667423    2      1      
iter:  15  10:07:45  -6.52  -4.34  -450.667603    2      1      
iter:  16  10:11:06  -7.04  -4.38  -450.667511    2      1      
iter:  17  10:14:27  -7.05  -4.24  -450.667504    2      1      
iter:  18  10:17:48  -6.98  -4.46  -450.667265    2      1      
iter:  19  10:21:08  -7.09  -4.60  -450.667615    2      1      
iter:  20  10:24:26  -7.21  -4.36  -450.667189    2      1      
iter:  21  10:27:34  -7.30  -4.73  -450.667249    2      1      
iter:  22  10:30:40  -7.35  -4.80  -450.667200    2      1      
iter:  23  10:33:51  -7.51  -4.67  -450.667224    2      1      

Converged after 23 iterations.

Dipole moment: (-59.365107, -37.540380, -0.307269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +94.633728
Potential:     -248.392766
External:        +0.000000
XC:            -318.761012
Entropy (-ST):   -1.739127
Local:          +22.722389
--------------------------
Free energy:   -451.536787
Extrapolated:  -450.667224

Fermi level: -6.63541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72742    0.15890
  0   328     -6.65220    0.12042
  0   329     -6.58219    0.08222
  0   330     -6.54366    0.06344

  1   327     -6.76518    0.34908
  1   328     -6.71469    0.30597
  1   329     -6.65295    0.24166
  1   330     -6.59543    0.17839



Forces in eV/Ang:
  0 O    -0.00013   -0.01854    1.19461
  1 Rh    0.00227   -0.02069   -0.95570
  2 Rh    0.00028   -0.00025    1.09713
  3 O    -1.20474    0.00003   -0.62841
  4 O     1.20386   -0.00004   -0.62870
  5 O    -0.00030   -0.01959   -0.65665
  6 O    -0.00233   -0.01737    0.66530
  7 Rh   -0.00005    0.01278   -0.04442
  8 Rh   -0.00189    0.00723    0.33260
  9 O    -1.00824    0.00785    0.04069
 10 O     1.01036    0.00454    0.04455
 11 O    -0.00352   -0.02775   -0.27769
 12 O     0.01211   -0.00262    0.08994
 13 Rh   -0.00475    0.39224   -0.14677
 14 Rh    0.02023    0.00195    0.00353
 15 O     0.03000    0.00897    0.01809
 16 O    -0.03970    0.01922    0.01786
 17 O     0.06912   -0.31980   -1.06524
 18 O    -0.10093    0.01588   -0.03313
 19 Rh    0.01053   -0.01448    0.11831
 20 Rh   -0.38300   -0.53538    0.90859
 21 O    -0.15430    0.23036    0.05623
 22 O     0.20682    0.30205    0.23345
 23 O    -0.10375    0.04631   -0.15816
 24 O    -0.00088   -0.00652    1.21124
 25 Rh    0.00123    0.01728   -0.94106
 26 Rh    0.00037   -0.00032    1.08594
 27 O    -1.23432    0.01419   -0.63268
 28 O     1.23447    0.01390   -0.63428
 29 O    -0.00553    0.00647   -0.68763
 30 O    -0.00048    0.00691    0.74662
 31 Rh    0.00589   -0.01059   -0.02010
 32 Rh    0.01068   -0.05041    0.27830
 33 O    -1.04706    0.00748    0.02025
 34 O     1.04452    0.00554    0.02502
 35 O    -0.00540   -0.02091   -0.33610
 36 O    -0.01400    0.09539    0.04139
 37 Rh   -0.06185   -0.07456   -0.31651
 38 Rh    0.01775   -0.00419    0.01190
 39 O    -0.01270   -0.01489   -0.03649
 40 O    -0.03208   -0.00946    0.01285
 41 O    -0.01130    0.19337   -0.49228
 42 O    -0.07342   -0.02844   -0.02669
 43 Rh    1.50797   -0.03268    0.05272
 44 Rh   -1.51921    1.02687    0.85750
 45 O     0.60155    0.30105    0.38137
 46 O    -1.12860   -0.12492   -1.36835
 47 O    -0.00175    0.02123   -0.12913
 48 O    -0.00058    0.02597    1.18605
 49 Rh    0.00511    0.00191   -0.94909
 50 Rh   -0.00047    0.00038    1.09742
 51 O    -1.23368   -0.01434   -0.63077
 52 O     1.23273   -0.01393   -0.63134
 53 O    -0.00177    0.01738   -0.71614
 54 O    -0.00046    0.01189    0.66690
 55 Rh    0.00642   -0.00333   -0.02704
 56 Rh   -0.00100    0.02876    0.36720
 57 O    -1.06606   -0.01542    0.03969
 58 O     1.06453   -0.01330    0.04328
 59 O    -0.00169    0.05360   -0.31406
 60 O    -0.00191   -0.14434   -0.06376
 61 Rh    0.05096   -0.24247   -0.17147
 62 Rh    0.01211   -0.01464   -0.00452
 63 O     0.02658    0.01442    0.00707
 64 O    -0.01242    0.00179    0.01045
 65 O    -0.01485    0.05953   -0.01872
 66 O     0.00482    0.01400   -0.00040
 67 Rh    0.01469   -0.01633    0.12523
 68 Rh    0.07491   -0.11270    0.02776
 69 O     0.04555    0.17993   -0.12267
 70 O     0.07227   -0.10408    0.02754
 71 O    -0.00029   -0.01045   -0.07849
 72 N     0.86629    4.21060    0.47134
 73 N     0.09208   -5.30805    0.68159

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.362435    2.171208   22.861745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.823652    3.682898   22.635290    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:33  -3.21   +inf  -450.773459    3      1      
iter:   2  10:44:59  -3.76  -3.04  -450.971028    3      1      
iter:   3  10:48:24  -3.97  -2.45  -450.807129    3      1      
iter:   4  10:51:49  -4.26  -2.69  -450.766739    3      1      
iter:   5  10:55:13  -4.62  -3.23  -450.766089    3      1      
iter:   6  10:58:35  -4.86  -3.42  -450.761724    2      1      
iter:   7  11:01:58  -5.26  -3.72  -450.762041    2      1      
iter:   8  11:05:18  -5.17  -3.79  -450.761499    2      1      
iter:   9  11:08:41  -5.01  -3.96  -450.760147    2      1      
iter:  10  11:12:04  -5.43  -3.80  -450.761148    2      1      
iter:  11  11:15:27  -5.86  -3.98  -450.761856    2      1      
iter:  12  11:18:51  -6.09  -3.93  -450.760326    2      1      
iter:  13  11:22:14  -6.33  -3.98  -450.761189    2      1      
iter:  14  11:25:36  -6.65  -4.17  -450.760960    2      1      
iter:  15  11:28:55  -7.04  -4.55  -450.760883    2      1      
iter:  16  11:32:15  -7.11  -4.58  -450.760927    2      1      
iter:  17  11:35:32  -6.96  -4.58  -450.760955    2      1      
iter:  18  11:38:52  -6.96  -4.50  -450.760517    2      1      
iter:  19  11:42:14  -7.37  -4.36  -450.760961    2      1      
iter:  20  11:45:33  -7.54  -4.60  -450.760817    2      1      

Converged after 20 iterations.

Dipole moment: (-59.366811, -37.536420, -0.308481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +94.390877
Potential:     -248.207620
External:        +0.000000
XC:            -318.795770
Entropy (-ST):   -1.740404
Local:          +22.721898
--------------------------
Free energy:   -451.631019
Extrapolated:  -450.760817

Fermi level: -6.63651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72914    0.15919
  0   328     -6.65190    0.11965
  0   329     -6.58321    0.08218
  0   330     -6.54214    0.06226

  1   327     -6.76753    0.35002
  1   328     -6.71516    0.30537
  1   329     -6.65360    0.24117
  1   330     -6.59851    0.18050



Forces in eV/Ang:
  0 O    -0.00008   -0.01861    1.19495
  1 Rh    0.00209   -0.02070   -0.95635
  2 Rh    0.00032   -0.00049    1.09645
  3 O    -1.20442   -0.00004   -0.62850
  4 O     1.20356   -0.00008   -0.62883
  5 O    -0.00021   -0.01977   -0.65695
  6 O    -0.00242   -0.01742    0.66484
  7 Rh   -0.00007    0.01262   -0.04439
  8 Rh   -0.00124    0.00699    0.33307
  9 O    -1.00822    0.00788    0.04074
 10 O     1.01034    0.00444    0.04457
 11 O    -0.00348   -0.02797   -0.27773
 12 O     0.01140   -0.00231    0.08740
 13 Rh   -0.00368    0.39083   -0.13837
 14 Rh    0.01973    0.00227    0.00380
 15 O     0.02954    0.00883    0.01789
 16 O    -0.04018    0.01831    0.01792
 17 O     0.06747   -0.32142   -1.06233
 18 O    -0.09641    0.01346   -0.03372
 19 Rh    0.00806   -0.01210    0.12455
 20 Rh   -0.35771   -0.51525    0.84555
 21 O    -0.15373    0.23167    0.06121
 22 O     0.21237    0.30274    0.23413
 23 O    -0.09992    0.04440   -0.16029
 24 O    -0.00094   -0.00635    1.21182
 25 Rh    0.00117    0.01717   -0.94171
 26 Rh    0.00039   -0.00015    1.08547
 27 O    -1.23398    0.01421   -0.63285
 28 O     1.23413    0.01391   -0.63447
 29 O    -0.00558    0.00672   -0.68818
 30 O    -0.00049    0.00696    0.74606
 31 Rh    0.00589   -0.01074   -0.02018
 32 Rh    0.01047   -0.04997    0.27821
 33 O    -1.04721    0.00730    0.02032
 34 O     1.04477    0.00560    0.02498
 35 O    -0.00504   -0.02072   -0.33540
 36 O    -0.01348    0.09282    0.04223
 37 Rh   -0.05971   -0.07907   -0.30788
 38 Rh    0.01730   -0.00438    0.01258
 39 O    -0.01215   -0.01433   -0.03640
 40 O    -0.03316   -0.00834    0.01139
 41 O    -0.00976    0.18196   -0.45788
 42 O    -0.06807   -0.02348   -0.02985
 43 Rh    1.42861   -0.03285    0.07584
 44 Rh   -1.49797    1.03336    0.82263
 45 O     0.68104    0.27735    0.18303
 46 O    -1.12582   -0.15392   -1.37986
 47 O    -0.00418    0.02016   -0.13031
 48 O    -0.00056    0.02595    1.18676
 49 Rh    0.00534    0.00198   -0.94977
 50 Rh   -0.00043    0.00043    1.09691
 51 O    -1.23341   -0.01428   -0.63093
 52 O     1.23239   -0.01389   -0.63149
 53 O    -0.00169    0.01740   -0.71638
 54 O    -0.00053    0.01187    0.66614
 55 Rh    0.00630   -0.00286   -0.02704
 56 Rh   -0.00153    0.02793    0.36610
 57 O    -1.06603   -0.01540    0.03947
 58 O     1.06454   -0.01327    0.04321
 59 O    -0.00168    0.05359   -0.31349
 60 O    -0.00141   -0.14565   -0.06412
 61 Rh    0.04836   -0.23116   -0.16780
 62 Rh    0.01180   -0.01490   -0.00413
 63 O     0.02621    0.01416    0.00685
 64 O    -0.01217    0.00201    0.01066
 65 O    -0.01307    0.05911   -0.01563
 66 O     0.00436    0.01271   -0.00174
 67 Rh    0.01886   -0.01338    0.12815
 68 Rh    0.06996   -0.10826    0.02926
 69 O     0.04260    0.17146   -0.11976
 70 O     0.06655   -0.09472    0.02223
 71 O    -0.00009   -0.01205   -0.08157
 72 N     0.86936    4.54451    0.50027
 73 N     0.06644   -5.66708    0.84893

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.373405    2.182084   22.864495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.806812    3.676858   22.644443    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:17  -3.15   +inf  -450.884506    3      1      
iter:   2  11:56:41  -3.64  -2.98  -451.176058    3      1      
iter:   3  12:00:04  -3.85  -2.36  -450.921789    3      1      
iter:   4  12:03:30  -4.14  -2.66  -450.874234    3      1      
iter:   5  12:06:53  -4.53  -3.16  -450.872601    3      1      
iter:   6  12:10:17  -4.75  -3.36  -450.867268    2      1      
iter:   7  12:13:41  -5.22  -3.69  -450.867394    2      1      
iter:   8  12:17:01  -5.13  -3.83  -450.867379    2      1      
iter:   9  12:20:20  -4.99  -3.83  -450.865480    2      1      
iter:  10  12:23:44  -5.27  -3.50  -450.866304    2      1      
iter:  11  12:27:03  -5.66  -3.92  -450.867617    2      1      
iter:  12  12:30:27  -5.94  -3.83  -450.865794    2      1      
iter:  13  12:33:52  -6.06  -4.02  -450.866513    2      1      
iter:  14  12:37:16  -6.42  -4.20  -450.866416    2      1      
iter:  15  12:40:36  -6.83  -4.43  -450.866124    2      1      
iter:  16  12:43:56  -6.98  -4.44  -450.866476    2      1      
iter:  17  12:47:17  -6.86  -4.28  -450.866433    2      1      
iter:  18  12:50:35  -6.83  -4.43  -450.865954    2      1      
iter:  19  12:53:50  -7.19  -4.41  -450.866339    2      1      
iter:  20  12:56:59  -7.36  -4.61  -450.866211    2      1      
iter:  21  13:00:09  -7.31  -4.98  -450.866185    2      1      
iter:  22  13:03:18  -7.72  -5.06  -450.866258    2      1      

Converged after 22 iterations.

Dipole moment: (-59.368423, -37.532939, -0.309215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +94.183723
Potential:     -248.050863
External:        +0.000000
XC:            -318.849856
Entropy (-ST):   -1.741922
Local:          +22.721698
--------------------------
Free energy:   -451.737220
Extrapolated:  -450.866258

Fermi level: -6.63751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.73147    0.15978
  0   328     -6.65148    0.11886
  0   329     -6.58416    0.08216
  0   330     -6.54036    0.06102

  1   327     -6.76969    0.35088
  1   328     -6.71550    0.30474
  1   329     -6.65417    0.24070
  1   330     -6.60179    0.18295



Forces in eV/Ang:
  0 O    -0.00003   -0.01875    1.19472
  1 Rh    0.00193   -0.02061   -0.95728
  2 Rh    0.00036   -0.00076    1.09567
  3 O    -1.20420   -0.00011   -0.62841
  4 O     1.20335   -0.00011   -0.62878
  5 O    -0.00013   -0.01991   -0.65685
  6 O    -0.00251   -0.01748    0.66399
  7 Rh   -0.00009    0.01254   -0.04527
  8 Rh   -0.00061    0.00662    0.33262
  9 O    -1.00794    0.00792    0.04042
 10 O     1.01006    0.00436    0.04426
 11 O    -0.00343   -0.02825   -0.27823
 12 O     0.01077   -0.00206    0.08493
 13 Rh   -0.00326    0.38852   -0.12999
 14 Rh    0.01918    0.00266    0.00335
 15 O     0.02887    0.00874    0.01707
 16 O    -0.04055    0.01748    0.01742
 17 O     0.06481   -0.32190   -1.05796
 18 O    -0.09145    0.01062   -0.03361
 19 Rh    0.00547   -0.00938    0.12884
 20 Rh   -0.32518   -0.49627    0.76361
 21 O    -0.15313    0.23273    0.06566
 22 O     0.21641    0.30059    0.23360
 23 O    -0.09729    0.04220   -0.16240
 24 O    -0.00101   -0.00614    1.21178
 25 Rh    0.00110    0.01695   -0.94259
 26 Rh    0.00042   -0.00001    1.08479
 27 O    -1.23375    0.01419   -0.63284
 28 O     1.23390    0.01389   -0.63447
 29 O    -0.00562    0.00695   -0.68837
 30 O    -0.00050    0.00697    0.74517
 31 Rh    0.00586   -0.01099   -0.02118
 32 Rh    0.01019   -0.04966    0.27731
 33 O    -1.04710    0.00709    0.02001
 34 O     1.04480    0.00566    0.02458
 35 O    -0.00466   -0.02055   -0.33507
 36 O    -0.01269    0.08993    0.04301
 37 Rh   -0.05722   -0.08352   -0.29959
 38 Rh    0.01661   -0.00459    0.01248
 39 O    -0.01115   -0.01385   -0.03707
 40 O    -0.03447   -0.00731    0.00933
 41 O    -0.00866    0.17021   -0.42368
 42 O    -0.06282   -0.01817   -0.03229
 43 Rh    1.33989   -0.03362    0.09634
 44 Rh   -1.47098    1.03774    0.77920
 45 O     0.77605    0.24468   -0.05973
 46 O    -1.12074   -0.18445   -1.38915
 47 O    -0.00640    0.01927   -0.13133
 48 O    -0.00055    0.02598    1.18686
 49 Rh    0.00555    0.00206   -0.95074
 50 Rh   -0.00038    0.00053    1.09623
 51 O    -1.23323   -0.01421   -0.63096
 52 O     1.23214   -0.01384   -0.63151
 53 O    -0.00162    0.01742   -0.71601
 54 O    -0.00059    0.01190    0.66509
 55 Rh    0.00615   -0.00235   -0.02792
 56 Rh   -0.00206    0.02732    0.36389
 57 O    -1.06570   -0.01534    0.03884
 58 O     1.06426   -0.01323    0.04278
 59 O    -0.00163    0.05364   -0.31327
 60 O    -0.00073   -0.14620   -0.06399
 61 Rh    0.04540   -0.21918   -0.16469
 62 Rh    0.01146   -0.01522   -0.00432
 63 O     0.02567    0.01386    0.00612
 64 O    -0.01195    0.00221    0.01039
 65 O    -0.01149    0.05842   -0.01326
 66 O     0.00394    0.01145   -0.00262
 67 Rh    0.02290   -0.01043    0.12828
 68 Rh    0.06404   -0.10249    0.03014
 69 O     0.04022    0.16241   -0.11748
 70 O     0.05981   -0.08395    0.01726
 71 O     0.00009   -0.01342   -0.08449
 72 N     0.85749    4.95195    0.57021
 73 N     0.02115   -6.05372    1.10167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.385760    2.194016   22.868033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.788155    3.670894   22.654491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:11:01  -3.06   +inf  -451.079499    2      1      
iter:   2  13:14:23  -2.83  -2.55  -454.742852    3      1      
iter:   3  13:17:46  -3.16  -1.79  -451.049434    3      1      
iter:   4  13:21:07  -3.78  -2.71  -450.995734    3      1      
iter:   5  13:24:30  -4.43  -3.30  -450.993642    3      1      
iter:   6  13:27:53  -4.49  -3.34  -450.988910    2      1      
iter:   7  13:31:16  -4.99  -3.42  -450.991157    2      1      
iter:   8  13:34:40  -5.20  -3.56  -450.988173    2      1      
iter:   9  13:38:03  -5.20  -3.48  -450.989637    2      1      
iter:  10  13:41:24  -4.99  -3.67  -450.988180    3      1      
iter:  11  13:44:48  -5.26  -3.60  -450.988159    2      1      
iter:  12  13:48:11  -5.59  -4.04  -450.987814    2      1      
iter:  13  13:51:35  -5.83  -4.04  -450.990081    2      1      
iter:  14  13:54:57  -6.07  -3.66  -450.988033    2      1      
iter:  15  13:58:19  -6.27  -4.27  -450.988470    2      1      
iter:  16  14:01:40  -6.82  -4.28  -450.988292    2      1      
iter:  17  14:04:57  -6.83  -4.18  -450.988354    2      1      
iter:  18  14:08:16  -6.87  -4.37  -450.988122    2      1      
iter:  19  14:11:34  -6.88  -4.54  -450.988521    2      1      
iter:  20  14:14:51  -6.99  -4.21  -450.987915    2      1      
iter:  21  14:18:09  -7.17  -4.51  -450.988051    2      1      
iter:  22  14:21:19  -7.02  -4.74  -450.987942    2      1      
iter:  23  14:24:28  -7.17  -4.55  -450.987994    2      1      
iter:  24  14:27:36  -7.52  -4.92  -450.987936    2      1      

Converged after 24 iterations.

Dipole moment: (-59.369743, -37.529520, -0.310330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +93.941060
Potential:     -247.868113
External:        +0.000000
XC:            -318.911134
Entropy (-ST):   -1.744392
Local:          +22.722447
--------------------------
Free energy:   -451.860131
Extrapolated:  -450.987936

Fermi level: -6.63821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.73441    0.16078
  0   328     -6.65056    0.11796
  0   329     -6.58501    0.08223
  0   330     -6.53802    0.05968

  1   327     -6.77151    0.35171
  1   328     -6.71517    0.30375
  1   329     -6.65454    0.24033
  1   330     -6.60501    0.18567



Forces in eV/Ang:
  0 O     0.00001   -0.01885    1.19368
  1 Rh    0.00177   -0.02015   -0.95634
  2 Rh    0.00039   -0.00085    1.09670
  3 O    -1.20453   -0.00012   -0.62840
  4 O     1.20371   -0.00007   -0.62882
  5 O    -0.00002   -0.01994   -0.65751
  6 O    -0.00256   -0.01746    0.66539
  7 Rh   -0.00008    0.01284   -0.04438
  8 Rh    0.00002    0.00637    0.33409
  9 O    -1.00783    0.00804    0.04089
 10 O     1.00994    0.00437    0.04473
 11 O    -0.00338   -0.02839   -0.27779
 12 O     0.01007   -0.00227    0.08201
 13 Rh   -0.00372    0.38499   -0.11949
 14 Rh    0.01854    0.00359    0.00374
 15 O     0.02807    0.00852    0.01662
 16 O    -0.04088    0.01655    0.01740
 17 O     0.06228   -0.32002   -1.04988
 18 O    -0.08569    0.00773   -0.03395
 19 Rh    0.00324   -0.00626    0.13679
 20 Rh   -0.28539   -0.47925    0.67640
 21 O    -0.15289    0.23382    0.06961
 22 O     0.21983    0.29655    0.23251
 23 O    -0.09301    0.04016   -0.16213
 24 O    -0.00107   -0.00606    1.21092
 25 Rh    0.00102    0.01664   -0.94162
 26 Rh    0.00045   -0.00010    1.08588
 27 O    -1.23407    0.01413   -0.63284
 28 O     1.23423    0.01383   -0.63449
 29 O    -0.00557    0.00717   -0.68939
 30 O    -0.00051    0.00684    0.74649
 31 Rh    0.00579   -0.01132   -0.02032
 32 Rh    0.00976   -0.04984    0.27829
 33 O    -1.04712    0.00681    0.02059
 34 O     1.04503    0.00571    0.02501
 35 O    -0.00429   -0.02060   -0.33369
 36 O    -0.01182    0.08692    0.04362
 37 Rh   -0.05406   -0.08740   -0.28877
 38 Rh    0.01581   -0.00525    0.01334
 39 O    -0.01000   -0.01329   -0.03701
 40 O    -0.03586   -0.00623    0.00720
 41 O    -0.00827    0.15742   -0.38768
 42 O    -0.05635   -0.01228   -0.03576
 43 Rh    1.23945   -0.03516    0.12019
 44 Rh   -1.42976    1.03665    0.73553
 45 O     0.88869    0.20843   -0.33876
 46 O    -1.11498   -0.21771   -1.39474
 47 O    -0.00806    0.01804   -0.12927
 48 O    -0.00054    0.02606    1.18605
 49 Rh    0.00574    0.00185   -0.94980
 50 Rh   -0.00032    0.00071    1.09728
 51 O    -1.23360   -0.01415   -0.63110
 52 O     1.23245   -0.01381   -0.63163
 53 O    -0.00156    0.01740   -0.71634
 54 O    -0.00065    0.01202    0.66641
 55 Rh    0.00594   -0.00215   -0.02701
 56 Rh   -0.00258    0.02706    0.36305
 57 O    -1.06549   -0.01530    0.03899
 58 O     1.06412   -0.01323    0.04314
 59 O    -0.00165    0.05377   -0.31195
 60 O     0.00007   -0.14548   -0.06373
 61 Rh    0.04189   -0.20707   -0.15934
 62 Rh    0.01099   -0.01556   -0.00336
 63 O     0.02511    0.01349    0.00598
 64 O    -0.01206    0.00240    0.01061
 65 O    -0.00929    0.05724   -0.00893
 66 O     0.00366    0.00997   -0.00410
 67 Rh    0.02728   -0.00727    0.13147
 68 Rh    0.05700   -0.09539    0.03146
 69 O     0.03642    0.15313   -0.11367
 70 O     0.05370   -0.07373    0.01301
 71 O    -0.00005   -0.01474   -0.08601
 72 N     0.77378    5.34115    0.64573
 73 N    -0.07174   -6.39582    1.40224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.398657    2.206170   22.872503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.768120    3.664754   22.665448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:12  -3.01   +inf  -451.152384    3      1      
iter:   2  14:38:53  -3.50  -2.91  -451.536712    3      1      
iter:   3  14:42:35  -3.74  -2.29  -451.198913    3      1      
iter:   4  14:46:17  -4.01  -2.60  -451.136649    3      1      
iter:   5  14:50:01  -4.39  -3.08  -451.133386    3      1      
iter:   6  14:53:44  -4.56  -3.29  -451.126448    2      1      
iter:   7  14:57:26  -5.06  -3.62  -451.126480    2      1      
iter:   8  15:01:06  -5.03  -3.77  -451.126961    2      1      
iter:   9  15:04:47  -4.92  -3.66  -451.125245    2      1      
iter:  10  15:08:28  -5.07  -3.27  -451.124851    2      1      
iter:  11  15:12:09  -5.41  -3.83  -451.126817    3      1      
iter:  12  15:15:51  -5.61  -3.73  -451.124617    2      1      
iter:  13  15:19:35  -5.77  -4.02  -451.125259    2      1      
iter:  14  15:23:17  -6.14  -4.19  -451.125300    2      1      
iter:  15  15:26:56  -6.63  -4.29  -451.124716    2      1      
iter:  16  15:30:35  -6.71  -4.10  -451.125318    2      1      
iter:  17  15:34:13  -6.71  -4.19  -451.125390    2      1      
iter:  18  15:37:50  -6.77  -4.32  -451.124838    2      1      
iter:  19  15:41:12  -6.94  -4.48  -451.125143    2      1      
iter:  20  15:44:34  -6.98  -4.56  -451.125064    1      1      
iter:  21  15:47:56  -6.98  -4.90  -451.124901    2      1      
iter:  22  15:51:19  -7.57  -4.68  -451.125144    2      1      

Converged after 22 iterations.

Dipole moment: (-59.371074, -37.526789, -0.309444) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +93.681925
Potential:     -247.679040
External:        +0.000000
XC:            -318.979156
Entropy (-ST):   -1.746903
Local:          +22.724578
--------------------------
Free energy:   -451.998595
Extrapolated:  -451.125144

Fermi level: -6.63822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.73859    0.16262
  0   328     -6.64879    0.11698
  0   329     -6.58523    0.08235
  0   330     -6.53500    0.05837

  1   327     -6.77249    0.35242
  1   328     -6.71418    0.30279
  1   329     -6.65439    0.24015
  1   330     -6.60798    0.18888



Forces in eV/Ang:
  0 O     0.00004   -0.01894    1.19423
  1 Rh    0.00164   -0.01982   -0.95870
  2 Rh    0.00043   -0.00090    1.09435
  3 O    -1.20386   -0.00015   -0.62833
  4 O     1.20307   -0.00006   -0.62879
  5 O     0.00013   -0.01983   -0.65716
  6 O    -0.00263   -0.01741    0.66299
  7 Rh   -0.00006    0.01289   -0.04607
  8 Rh    0.00063    0.00595    0.33302
  9 O    -1.00745    0.00812    0.04016
 10 O     1.00953    0.00438    0.04405
 11 O    -0.00343   -0.02852   -0.27864
 12 O     0.00926   -0.00309    0.07844
 13 Rh   -0.00535    0.37985   -0.10954
 14 Rh    0.01778    0.00470    0.00174
 15 O     0.02699    0.00815    0.01502
 16 O    -0.04076    0.01558    0.01642
 17 O     0.05750   -0.31692   -1.03764
 18 O    -0.07888    0.00508   -0.03324
 19 Rh    0.00162   -0.00295    0.14139
 20 Rh   -0.23851   -0.46520    0.58998
 21 O    -0.15245    0.23513    0.07153
 22 O     0.22061    0.29103    0.22997
 23 O    -0.08604    0.03773   -0.16431
 24 O    -0.00114   -0.00592    1.21178
 25 Rh    0.00093    0.01649   -0.94382
 26 Rh    0.00047   -0.00006    1.08374
 27 O    -1.23339    0.01418   -0.63270
 28 O     1.23356    0.01387   -0.63435
 29 O    -0.00555    0.00745   -0.68937
 30 O    -0.00053    0.00678    0.74396
 31 Rh    0.00563   -0.01133   -0.02203
 32 Rh    0.00928   -0.04981    0.27662
 33 O    -1.04678    0.00661    0.02006
 34 O     1.04499    0.00586    0.02433
 35 O    -0.00390   -0.02055   -0.33364
 36 O    -0.00998    0.08344    0.04402
 37 Rh   -0.05054   -0.09084   -0.27746
 38 Rh    0.01512   -0.00564    0.01136
 39 O    -0.00863   -0.01251   -0.03804
 40 O    -0.03698   -0.00515    0.00388
 41 O    -0.00979    0.14594   -0.35301
 42 O    -0.04814   -0.00634   -0.03820
 43 Rh    1.12911   -0.03614    0.14030
 44 Rh   -1.36604    1.02336    0.69977
 45 O     1.01487    0.16706   -0.65922
 46 O    -1.10873   -0.25404   -1.40251
 47 O    -0.00974    0.01672   -0.12949
 48 O    -0.00052    0.02607    1.18694
 49 Rh    0.00587    0.00160   -0.95208
 50 Rh   -0.00025    0.00070    1.09494
 51 O    -1.23296   -0.01416   -0.63109
 52 O     1.23178   -0.01385   -0.63160
 53 O    -0.00152    0.01716   -0.71540
 54 O    -0.00072    0.01200    0.66387
 55 Rh    0.00568   -0.00203   -0.02865
 56 Rh   -0.00302    0.02675    0.35918
 57 O    -1.06495   -0.01528    0.03805
 58 O     1.06370   -0.01329    0.04244
 59 O    -0.00154    0.05375   -0.31185
 60 O     0.00117   -0.14296   -0.06319
 61 Rh    0.03741   -0.19530   -0.15484
 62 Rh    0.01035   -0.01634   -0.00491
 63 O     0.02420    0.01295    0.00486
 64 O    -0.01206    0.00256    0.00988
 65 O    -0.00695    0.05530   -0.00580
 66 O     0.00350    0.00829   -0.00468
 67 Rh    0.03130   -0.00464    0.12943
 68 Rh    0.04894   -0.08688    0.03161
 69 O     0.03414    0.14314   -0.11325
 70 O     0.04606   -0.06308    0.00559
 71 O    -0.00017   -0.01598   -0.09052
 72 N     0.69268    5.80532    0.64630
 73 N    -0.03136   -6.77109    1.72178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.411979    2.218755   22.876500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.747907    3.659090   22.678060    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:59:33  -2.93   +inf  -451.637267    3      1      
iter:   2  16:03:17  -2.23  -2.25  -466.669773    3      1      
iter:   3  16:07:01  -2.61  -1.51  -451.643384    3      1      
iter:   4  16:10:46  -3.10  -2.34  -451.297589    3      1      
iter:   5  16:14:31  -3.89  -3.11  -451.294015    3      1      
iter:   6  16:18:16  -3.92  -3.08  -451.279958    3      1      
iter:   7  16:22:01  -4.61  -3.16  -451.281620    2      1      
iter:   8  16:25:45  -4.82  -3.44  -451.277818    2      1      
iter:   9  16:29:28  -4.80  -3.59  -451.280753    2      1      
iter:  10  16:33:10  -4.70  -3.38  -451.275704    2      1      
iter:  11  16:36:52  -5.12  -3.76  -451.278095    2      1      
iter:  12  16:40:37  -5.45  -3.72  -451.276528    2      1      
iter:  13  16:44:21  -5.81  -3.95  -451.276807    2      1      
iter:  14  16:48:05  -6.03  -4.09  -451.276122    2      1      
iter:  15  16:51:45  -6.37  -4.23  -451.276795    2      1      
iter:  16  16:55:22  -6.72  -4.07  -451.276347    2      1      
iter:  17  16:59:00  -6.88  -4.39  -451.276518    2      1      
iter:  18  17:02:33  -6.97  -4.36  -451.276278    2      1      
iter:  19  17:05:55  -6.87  -4.22  -451.276267    2      1      
iter:  20  17:09:18  -6.96  -4.61  -451.276047    2      1      
iter:  21  17:12:40  -7.26  -4.67  -451.276320    2      1      
iter:  22  17:16:04  -7.37  -4.54  -451.276064    2      1      
iter:  23  17:19:27  -7.33  -4.70  -451.276158    2      1      
iter:  24  17:22:49  -7.64  -4.80  -451.276080    2      1      

Converged after 24 iterations.

Dipole moment: (-59.372112, -37.525351, -0.308757) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +93.341027
Potential:     -247.418602
External:        +0.000000
XC:            -319.050895
Entropy (-ST):   -1.750787
Local:          +22.727783
--------------------------
Free energy:   -452.151473
Extrapolated:  -451.276080

Fermi level: -6.63761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74316    0.16485
  0   328     -6.64639    0.11599
  0   329     -6.58499    0.08254
  0   330     -6.53155    0.05715

  1   327     -6.77275    0.35305
  1   328     -6.71217    0.30144
  1   329     -6.65412    0.24052
  1   330     -6.61036    0.19214



Forces in eV/Ang:
  0 O     0.00005   -0.01893    1.19153
  1 Rh    0.00153   -0.01911   -0.95922
  2 Rh    0.00045   -0.00064    1.09549
  3 O    -1.20420   -0.00010   -0.62890
  4 O     1.20346    0.00004   -0.62940
  5 O     0.00023   -0.01949   -0.65824
  6 O    -0.00263   -0.01714    0.66500
  7 Rh   -0.00003    0.01322   -0.04535
  8 Rh    0.00115    0.00584    0.33406
  9 O    -1.00754    0.00833    0.04031
 10 O     1.00960    0.00453    0.04427
 11 O    -0.00340   -0.02835   -0.27797
 12 O     0.00879   -0.00353    0.07574
 13 Rh   -0.00797    0.37267   -0.09762
 14 Rh    0.01715    0.00634    0.00235
 15 O     0.02609    0.00801    0.01407
 16 O    -0.04083    0.01470    0.01587
 17 O     0.05391   -0.31150   -1.02373
 18 O    -0.07131    0.00212   -0.03224
 19 Rh    0.00135    0.00137    0.15251
 20 Rh   -0.18637   -0.45006    0.48667
 21 O    -0.15274    0.23617    0.07682
 22 O     0.21869    0.28177    0.23167
 23 O    -0.07820    0.03484   -0.16226
 24 O    -0.00118   -0.00586    1.20942
 25 Rh    0.00083    0.01641   -0.94417
 26 Rh    0.00049   -0.00021    1.08505
 27 O    -1.23372    0.01424   -0.63310
 28 O     1.23391    0.01392   -0.63474
 29 O    -0.00533    0.00770   -0.69073
 30 O    -0.00053    0.00654    0.74573
 31 Rh    0.00540   -0.01111   -0.02125
 32 Rh    0.00862   -0.05021    0.27716
 33 O    -1.04688    0.00644    0.02053
 34 O     1.04547    0.00609    0.02463
 35 O    -0.00354   -0.02071   -0.33211
 36 O    -0.00880    0.07965    0.04447
 37 Rh   -0.04636   -0.09210   -0.26380
 38 Rh    0.01414   -0.00617    0.01212
 39 O    -0.00667   -0.01189   -0.03820
 40 O    -0.03831   -0.00402    0.00065
 41 O    -0.01164    0.13598   -0.32025
 42 O    -0.04075    0.00000   -0.04029
 43 Rh    1.00985   -0.03743    0.16362
 44 Rh   -1.28280    0.99184    0.67133
 45 O     1.15036    0.12923   -0.98554
 46 O    -1.09682   -0.28624   -1.39997
 47 O    -0.01278    0.01549   -0.12575
 48 O    -0.00049    0.02604    1.18436
 49 Rh    0.00592    0.00092   -0.95254
 50 Rh   -0.00018    0.00059    1.09604
 51 O    -1.23334   -0.01427   -0.63166
 52 O     1.23214   -0.01400   -0.63217
 53 O    -0.00148    0.01673   -0.71571
 54 O    -0.00078    0.01196    0.66583
 55 Rh    0.00537   -0.00241   -0.02782
 56 Rh   -0.00339    0.02666    0.35714
 57 O    -1.06484   -0.01541    0.03812
 58 O     1.06372   -0.01354    0.04275
 59 O    -0.00162    0.05363   -0.31010
 60 O     0.00206   -0.13925   -0.06177
 61 Rh    0.03248   -0.18504   -0.14737
 62 Rh    0.00967   -0.01746   -0.00343
 63 O     0.02326    0.01216    0.00469
 64 O    -0.01247    0.00258    0.00986
 65 O    -0.00432    0.05292   -0.00230
 66 O     0.00368    0.00662   -0.00581
 67 Rh    0.03440   -0.00302    0.13478
 68 Rh    0.03907   -0.07808    0.03420
 69 O     0.03064    0.13159   -0.10615
 70 O     0.03910   -0.05083    0.00413
 71 O    -0.00078   -0.01676   -0.09057
 72 N     0.61921    6.25778    0.71043
 73 N    -0.11807   -7.13004    2.01597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.426491    2.231839   22.881383    ( 0.0000,  0.0000,  0.0000)
  73 N      3.725777    3.653738   22.691130    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:31:03  -2.84   +inf  -451.576436    2      1      
iter:   2  17:34:44  -2.69  -2.48  -456.761624    3      1      
iter:   3  17:38:24  -3.02  -1.71  -451.506565    3      1      
iter:   4  17:42:05  -3.58  -2.73  -451.454660    3      1      
iter:   5  17:45:47  -4.21  -3.16  -451.452236    3      1      
iter:   6  17:49:27  -4.25  -3.22  -451.445209    2      1      
iter:   7  17:53:09  -4.75  -3.46  -451.447384    2      1      
iter:   8  17:56:50  -5.08  -3.46  -451.444748    2      1      
iter:   9  18:00:32  -5.12  -3.30  -451.445445    2      1      
iter:  10  18:04:14  -4.79  -3.69  -451.443194    3      1      
iter:  11  18:07:55  -4.98  -3.53  -451.444101    3      1      
iter:  12  18:11:32  -5.38  -3.95  -451.443275    2      1      
iter:  13  18:15:08  -5.50  -3.95  -451.445167    2      1      
iter:  14  18:18:52  -5.90  -3.69  -451.443312    2      1      
iter:  15  18:22:37  -6.08  -4.10  -451.443985    2      1      
iter:  16  18:26:14  -6.63  -4.24  -451.443728    2      1      
iter:  17  18:29:51  -6.62  -4.18  -451.444007    2      1      
iter:  18  18:33:27  -6.72  -4.27  -451.443600    2      1      
iter:  19  18:37:06  -6.66  -4.48  -451.444000    2      1      
iter:  20  18:40:40  -6.77  -4.21  -451.443446    2      1      
iter:  21  18:44:03  -6.95  -4.42  -451.443622    2      1      
iter:  22  18:47:24  -6.75  -4.73  -451.443472    2      1      
iter:  23  18:50:47  -7.00  -4.61  -451.443593    2      1      
iter:  24  18:54:08  -7.41  -4.84  -451.443463    2      1      

Converged after 24 iterations.

Dipole moment: (-59.373246, -37.525602, -0.306400) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +93.177741
Potential:     -247.326016
External:        +0.000000
XC:            -319.150677
Entropy (-ST):   -1.754686
Local:          +22.732831
--------------------------
Free energy:   -452.320806
Extrapolated:  -451.443463

Fermi level: -6.63497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74765    0.16783
  0   328     -6.64169    0.11484
  0   329     -6.58291    0.08282
  0   330     -6.52630    0.05605

  1   327     -6.77088    0.35360
  1   328     -6.70781    0.29976
  1   329     -6.65235    0.24149
  1   330     -6.61061    0.19528



Forces in eV/Ang:
  0 O     0.00004   -0.01929    1.19294
  1 Rh    0.00143   -0.01879   -0.95694
  2 Rh    0.00046   -0.00105    1.09615
  3 O    -1.20417   -0.00018   -0.62846
  4 O     1.20348    0.00000   -0.62900
  5 O     0.00030   -0.01946   -0.65894
  6 O    -0.00257   -0.01730    0.66538
  7 Rh    0.00003    0.01296   -0.04428
  8 Rh    0.00162    0.00439    0.33610
  9 O    -1.00730    0.00838    0.04077
 10 O     1.00932    0.00459    0.04481
 11 O    -0.00350   -0.02882   -0.27752
 12 O     0.00834   -0.00584    0.07220
 13 Rh   -0.01093    0.36225   -0.08563
 14 Rh    0.01592    0.00713    0.00178
 15 O     0.02505    0.00740    0.01346
 16 O    -0.04035    0.01373    0.01589
 17 O     0.04535   -0.30423   -0.99695
 18 O    -0.06372   -0.00057   -0.03200
 19 Rh    0.00017    0.00472    0.15901
 20 Rh   -0.12682   -0.43723    0.37479
 21 O    -0.15266    0.23661    0.07613
 22 O     0.21467    0.27059    0.22563
 23 O    -0.07119    0.03219   -0.16300
 24 O    -0.00121   -0.00561    1.21093
 25 Rh    0.00072    0.01591   -0.94161
 26 Rh    0.00049   -0.00003    1.08568
 27 O    -1.23367    0.01417   -0.63281
 28 O     1.23389    0.01386   -0.63442
 29 O    -0.00514    0.00823   -0.69171
 30 O    -0.00053    0.00653    0.74606
 31 Rh    0.00508   -0.01142   -0.02013
 32 Rh    0.00781   -0.05016    0.27857
 33 O    -1.04658    0.00612    0.02123
 34 O     1.04561    0.00620    0.02515
 35 O    -0.00330   -0.02057   -0.33074
 36 O    -0.00645    0.07657    0.04403
 37 Rh   -0.04140   -0.09285   -0.24808
 38 Rh    0.01313   -0.00628    0.01160
 39 O    -0.00432   -0.01123   -0.03784
 40 O    -0.03948   -0.00328   -0.00180
 41 O    -0.01371    0.12840   -0.28507
 42 O    -0.03170    0.00571   -0.04300
 43 Rh    0.88598   -0.03857    0.17947
 44 Rh   -1.18467    0.94856    0.64488
 45 O     1.30484    0.07356   -1.39157
 46 O    -1.08330   -0.31948   -1.39916
 47 O    -0.01190    0.01423   -0.12417
 48 O    -0.00045    0.02619    1.18625
 49 Rh    0.00588    0.00104   -0.95007
 50 Rh   -0.00012    0.00080    1.09677
 51 O    -1.23333   -0.01411   -0.63140
 52 O     1.23215   -0.01389   -0.63188
 53 O    -0.00144    0.01635   -0.71527
 54 O    -0.00080    0.01211    0.66594
 55 Rh    0.00496   -0.00172   -0.02668
 56 Rh   -0.00359    0.02760    0.35564
 57 O    -1.06433   -0.01519    0.03841
 58 O     1.06342   -0.01351    0.04328
 59 O    -0.00164    0.05388   -0.30857
 60 O     0.00336   -0.13325   -0.06009
 61 Rh    0.02629   -0.17471   -0.13942
 62 Rh    0.00884   -0.01808   -0.00333
 63 O     0.02221    0.01174    0.00489
 64 O    -0.01306    0.00284    0.01051
 65 O    -0.00200    0.05010    0.00600
 66 O     0.00390    0.00544   -0.00743
 67 Rh    0.03762   -0.00062    0.13503
 68 Rh    0.02944   -0.06845    0.03357
 69 O     0.02831    0.12198   -0.10663
 70 O     0.03085   -0.03831   -0.00337
 71 O    -0.00141   -0.01751   -0.09440
 72 N     0.43689    6.86997    0.77538
 73 N    -0.14588   -7.60279    2.49929

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.440482    2.245240   22.886986    ( 0.0000,  0.0000,  0.0000)
  73 N      3.702489    3.648873   22.707519    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:02:25  -2.73   +inf  -451.693700    3      1      
iter:   2  19:06:12  -3.04  -2.70  -453.129812    3      1      
iter:   3  19:09:54  -3.35  -2.00  -451.716126    3      1      
iter:   4  19:13:39  -3.76  -2.63  -451.647204    3      1      
iter:   5  19:17:24  -4.19  -3.09  -451.640669    3      1      
iter:   6  19:21:11  -4.22  -3.33  -451.634022    2      1      
iter:   7  19:24:58  -4.74  -3.36  -451.635747    2      1      
iter:   8  19:28:44  -4.95  -3.58  -451.632812    2      1      
iter:   9  19:32:32  -4.90  -3.63  -451.634689    3      1      
iter:  10  19:36:18  -4.87  -3.43  -451.633517    3      1      
iter:  11  19:40:03  -4.93  -3.64  -451.633682    2      1      
iter:  12  19:43:47  -5.26  -3.95  -451.632126    2      1      
iter:  13  19:47:33  -5.54  -3.74  -451.633798    2      1      
iter:  14  19:51:17  -5.92  -3.97  -451.633170    2      1      
iter:  15  19:55:01  -5.99  -4.17  -451.633166    2      1      
iter:  16  19:58:43  -6.43  -4.08  -451.633127    2      1      
iter:  17  20:02:20  -6.70  -4.29  -451.633333    2      1      
iter:  18  20:05:55  -6.89  -4.34  -451.632745    2      1      
iter:  19  20:09:31  -6.99  -4.24  -451.633173    2      1      
iter:  20  20:12:55  -6.76  -4.54  -451.633007    2      1      
iter:  21  20:16:16  -6.64  -4.75  -451.632992    2      1      
iter:  22  20:19:37  -6.95  -4.54  -451.633017    2      1      
iter:  23  20:22:58  -7.11  -4.58  -451.633118    2      1      
iter:  24  20:26:17  -7.28  -4.78  -451.632789    2      1      
iter:  25  20:29:37  -7.43  -4.54  -451.633031    2      1      

Converged after 25 iterations.

Dipole moment: (-59.374188, -37.527573, -0.301603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +92.785770
Potential:     -247.045834
External:        +0.000000
XC:            -319.231857
Entropy (-ST):   -1.759009
Local:          +22.738395
--------------------------
Free energy:   -452.512535
Extrapolated:  -451.633031

Fermi level: -6.63091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75303    0.17162
  0   328     -6.63536    0.11358
  0   329     -6.57944    0.08313
  0   330     -6.52008    0.05515

  1   327     -6.76740    0.35402
  1   328     -6.70191    0.29795
  1   329     -6.65026    0.24365
  1   330     -6.60927    0.19827



Forces in eV/Ang:
  0 O     0.00002   -0.01951    1.19323
  1 Rh    0.00135   -0.01814   -0.95732
  2 Rh    0.00046   -0.00108    1.09602
  3 O    -1.20372   -0.00018   -0.62830
  4 O     1.20310    0.00004   -0.62886
  5 O     0.00041   -0.01910   -0.65940
  6 O    -0.00249   -0.01720    0.66498
  7 Rh    0.00009    0.01287   -0.04450
  8 Rh    0.00194    0.00327    0.33652
  9 O    -1.00711    0.00854    0.04042
 10 O     1.00907    0.00479    0.04457
 11 O    -0.00367   -0.02898   -0.27754
 12 O     0.00796   -0.00806    0.06873
 13 Rh   -0.01474    0.34854   -0.07528
 14 Rh    0.01469    0.00847   -0.00001
 15 O     0.02404    0.00693    0.01171
 16 O    -0.03953    0.01292    0.01473
 17 O     0.03574   -0.29527   -0.97168
 18 O    -0.05496   -0.00299   -0.03050
 19 Rh    0.00034    0.00892    0.16540
 20 Rh   -0.06443   -0.41579    0.25862
 21 O    -0.15318    0.23701    0.07661
 22 O     0.20788    0.25826    0.22111
 23 O    -0.06076    0.02865   -0.16235
 24 O    -0.00122   -0.00546    1.21148
 25 Rh    0.00061    0.01554   -0.94159
 26 Rh    0.00049    0.00001    1.08565
 27 O    -1.23319    0.01421   -0.63260
 28 O     1.23343    0.01391   -0.63415
 29 O    -0.00482    0.00872   -0.69224
 30 O    -0.00051    0.00640    0.74555
 31 Rh    0.00462   -0.01129   -0.02022
 32 Rh    0.00689   -0.05043    0.27837
 33 O    -1.04617    0.00593    0.02127
 34 O     1.04574    0.00646    0.02503
 35 O    -0.00305   -0.02062   -0.32992
 36 O    -0.00391    0.07288    0.04325
 37 Rh   -0.03592   -0.09082   -0.23246
 38 Rh    0.01213   -0.00639    0.00945
 39 O    -0.00151   -0.01062   -0.03821
 40 O    -0.04024   -0.00256   -0.00589
 41 O    -0.01659    0.12487   -0.25789
 42 O    -0.02224    0.01125   -0.04426
 43 Rh    0.75251   -0.03867    0.19264
 44 Rh   -1.05530    0.87189    0.63615
 45 O     1.45358    0.02511   -1.77125
 46 O    -1.06601   -0.34954   -1.39388
 47 O    -0.01139    0.01327   -0.12156
 48 O    -0.00042    0.02627    1.18690
 49 Rh    0.00570    0.00073   -0.95020
 50 Rh   -0.00005    0.00079    1.09663
 51 O    -1.23288   -0.01414   -0.63128
 52 O     1.23175   -0.01397   -0.63173
 53 O    -0.00142    0.01564   -0.71433
 54 O    -0.00083    0.01208    0.66539
 55 Rh    0.00450   -0.00167   -0.02680
 56 Rh   -0.00357    0.02875    0.35208
 57 O    -1.06378   -0.01517    0.03809
 58 O     1.06311   -0.01374    0.04321
 59 O    -0.00171    0.05398   -0.30740
 60 O     0.00455   -0.12499   -0.05844
 61 Rh    0.01924   -0.16673   -0.13178
 62 Rh    0.00790   -0.01922   -0.00427
 63 O     0.02078    0.01104    0.00413
 64 O    -0.01357    0.00297    0.01002
 65 O     0.00064    0.04662    0.01130
 66 O     0.00438    0.00423   -0.00863
 67 Rh    0.03965    0.00024    0.13526
 68 Rh    0.01874   -0.05898    0.03334
 69 O     0.02660    0.11104   -0.10579
 70 O     0.02279   -0.02589   -0.01043
 71 O    -0.00209   -0.01782   -0.09713
 72 N     0.35251    7.35236    0.82401
 73 N    -0.28400   -7.97294    2.81024

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.454976    2.258234   22.892901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.676667    3.644338   22.724660    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:37:53  -2.62   +inf  -451.971145    3      1      
iter:   2  20:41:37  -2.63  -2.49  -456.593940    3      1      
iter:   3  20:45:22  -2.98  -1.75  -451.975375    3      1      
iter:   4  20:49:06  -3.46  -2.52  -451.850328    3      1      
iter:   5  20:52:52  -3.95  -3.22  -451.842687    3      1      
iter:   6  20:56:37  -4.03  -3.27  -451.835459    2      1      
iter:   7  21:00:23  -4.52  -3.33  -451.840302    2      1      
iter:   8  21:04:08  -4.73  -3.33  -451.834862    2      1      
iter:   9  21:07:53  -4.82  -3.50  -451.836976    2      1      
iter:  10  21:11:36  -4.80  -3.50  -451.835842    3      1      
iter:  11  21:15:20  -4.79  -3.39  -451.834300    3      1      
iter:  12  21:19:05  -5.01  -3.88  -451.834144    2      1      
iter:  13  21:22:50  -5.15  -3.89  -451.836893    2      1      
iter:  14  21:26:34  -5.47  -3.62  -451.834357    2      1      
iter:  15  21:30:20  -5.76  -4.19  -451.834796    2      1      
iter:  16  21:34:03  -6.26  -4.28  -451.834596    2      1      
iter:  17  21:37:44  -6.44  -4.12  -451.834646    2      1      
iter:  18  21:41:11  -6.56  -4.41  -451.834500    2      1      
iter:  19  21:44:33  -6.46  -4.49  -451.835090    2      1      
iter:  20  21:47:52  -6.81  -4.10  -451.834309    2      1      
iter:  21  21:51:13  -6.92  -4.52  -451.834521    2      1      
iter:  22  21:54:34  -6.79  -4.73  -451.834410    2      1      
iter:  23  21:57:55  -6.97  -4.48  -451.834478    2      1      
iter:  24  22:01:14  -7.30  -4.87  -451.834432    2      1      
iter:  25  22:04:33  -7.62  -5.05  -451.834530    2      1      

Converged after 25 iterations.

Dipole moment: (-59.375355, -37.531526, -0.294173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +92.492754
Potential:     -246.856056
External:        +0.000000
XC:            -319.332368
Entropy (-ST):   -1.763450
Local:          +22.742865
--------------------------
Free energy:   -452.716255
Extrapolated:  -451.834530

Fermi level: -6.62474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75752    0.17566
  0   328     -6.62683    0.11227
  0   329     -6.57392    0.08347
  0   330     -6.51223    0.05446

  1   327     -6.76165    0.35433
  1   328     -6.69376    0.29601
  1   329     -6.64734    0.24723
  1   330     -6.60515    0.20052



Forces in eV/Ang:
  0 O    -0.00001   -0.01970    1.19261
  1 Rh    0.00127   -0.01729   -0.95763
  2 Rh    0.00044   -0.00084    1.09560
  3 O    -1.20360   -0.00018   -0.62834
  4 O     1.20304    0.00007   -0.62890
  5 O     0.00050   -0.01864   -0.65984
  6 O    -0.00234   -0.01706    0.66465
  7 Rh    0.00017    0.01291   -0.04481
  8 Rh    0.00210    0.00247    0.33695
  9 O    -1.00685    0.00860    0.04012
 10 O     1.00875    0.00498    0.04438
 11 O    -0.00389   -0.02893   -0.27725
 12 O     0.00770   -0.01031    0.06590
 13 Rh   -0.01817    0.33232   -0.06474
 14 Rh    0.01338    0.01038   -0.00167
 15 O     0.02332    0.00659    0.01029
 16 O    -0.03835    0.01218    0.01360
 17 O     0.02390   -0.28413   -0.93639
 18 O    -0.04613   -0.00503   -0.02783
 19 Rh    0.00021    0.01337    0.17026
 20 Rh   -0.00129   -0.39683    0.14345
 21 O    -0.15364    0.23645    0.07695
 22 O     0.19898    0.24588    0.21567
 23 O    -0.05010    0.02500   -0.16154
 24 O    -0.00122   -0.00534    1.21112
 25 Rh    0.00051    0.01536   -0.94156
 26 Rh    0.00047   -0.00006    1.08529
 27 O    -1.23307    0.01426   -0.63250
 28 O     1.23333    0.01398   -0.63396
 29 O    -0.00441    0.00919   -0.69274
 30 O    -0.00049    0.00625    0.74500
 31 Rh    0.00407   -0.01086   -0.02035
 32 Rh    0.00587   -0.05095    0.27830
 33 O    -1.04568    0.00574    0.02145
 34 O     1.04583    0.00670    0.02507
 35 O    -0.00293   -0.02078   -0.32890
 36 O    -0.00134    0.06914    0.04230
 37 Rh   -0.03021   -0.08719   -0.21548
 38 Rh    0.01106   -0.00664    0.00735
 39 O     0.00149   -0.01025   -0.03825
 40 O    -0.04045   -0.00213   -0.00951
 41 O    -0.02011    0.12580   -0.23461
 42 O    -0.01304    0.01601   -0.04392
 43 Rh    0.62036   -0.03702    0.20128
 44 Rh   -0.91015    0.77612    0.64098
 45 O     1.59867   -0.02734   -2.16488
 46 O    -1.04743   -0.37943   -1.38601
 47 O    -0.00999    0.01243   -0.11900
 48 O    -0.00038    0.02631    1.18656
 49 Rh    0.00538    0.00006   -0.95026
 50 Rh    0.00002    0.00063    1.09612
 51 O    -1.23277   -0.01418   -0.63131
 52 O     1.23171   -0.01406   -0.63173
 53 O    -0.00138    0.01476   -0.71296
 54 O    -0.00084    0.01207    0.66502
 55 Rh    0.00397   -0.00209   -0.02703
 56 Rh   -0.00329    0.03013    0.34839
 57 O    -1.06311   -0.01506    0.03792
 58 O     1.06276   -0.01394    0.04327
 59 O    -0.00184    0.05401   -0.30587
 60 O     0.00574   -0.11484   -0.05602
 61 Rh    0.01125   -0.16097   -0.12322
 62 Rh    0.00696   -0.02070   -0.00498
 63 O     0.01926    0.01040    0.00367
 64 O    -0.01410    0.00305    0.00974
 65 O     0.00269    0.04296    0.01658
 66 O     0.00502    0.00329   -0.00919
 67 Rh    0.04011   -0.00037    0.13467
 68 Rh    0.00926   -0.05034    0.03290
 69 O     0.02564    0.10027   -0.10521
 70 O     0.01439   -0.01265   -0.01744
 71 O    -0.00267   -0.01795   -0.09920
 72 N     0.21426    7.88821    0.87633
 73 N    -0.37664   -8.35782    3.09572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469265    2.270877   22.899106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.648640    3.641407   22.742366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:12:50  -2.57   +inf  -452.309208    3      1      
iter:   2  22:16:36  -2.31  -2.32  -463.168682    4      1      
iter:   3  22:20:20  -2.70  -1.58  -452.358600    3      1      
iter:   4  22:24:05  -3.21  -2.35  -452.058456    3      1      
iter:   5  22:27:49  -3.74  -3.12  -452.049461    3      1      
iter:   6  22:31:33  -3.81  -3.14  -452.036492    2      1      
iter:   7  22:35:16  -4.26  -3.22  -452.041606    3      1      
iter:   8  22:39:00  -4.51  -3.29  -452.035650    2      1      
iter:   9  22:42:42  -4.76  -3.51  -452.038468    2      1      
iter:  10  22:46:25  -4.62  -3.42  -452.034392    2      1      
iter:  11  22:50:09  -4.81  -3.82  -452.035518    2      1      
iter:  12  22:53:53  -5.05  -3.83  -452.034518    2      1      
iter:  13  22:57:37  -5.35  -3.96  -452.035428    2      1      
iter:  14  23:01:18  -5.63  -4.07  -452.034317    2      1      
iter:  15  23:05:01  -5.91  -4.02  -452.035049    2      1      
iter:  16  23:08:42  -6.25  -4.18  -452.034820    2      1      
iter:  17  23:12:21  -6.46  -4.40  -452.034922    2      1      
iter:  18  23:15:56  -6.64  -4.43  -452.034746    2      1      
iter:  19  23:19:31  -6.63  -4.27  -452.034905    2      1      
iter:  20  23:23:00  -6.88  -4.50  -452.034438    2      1      
iter:  21  23:26:22  -6.95  -4.42  -452.034806    2      1      
iter:  22  23:29:45  -7.16  -4.60  -452.034657    1      1      
iter:  23  23:33:06  -7.30  -4.80  -452.034689    1      1      
iter:  24  23:36:26  -7.52  -4.88  -452.034639    2      1      

Converged after 24 iterations.

Dipole moment: (-59.376375, -37.537354, -0.285256) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +92.119650
Potential:     -246.597519
External:        +0.000000
XC:            -319.419156
Entropy (-ST):   -1.768188
Local:          +22.746480
--------------------------
Free energy:   -452.918733
Extrapolated:  -452.034639

Fermi level: -6.61727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.76085    0.17951
  0   328     -6.61703    0.11097
  0   329     -6.56711    0.08381
  0   330     -6.50362    0.05399

  1   327     -6.75448    0.35454
  1   328     -6.68433    0.29406
  1   329     -6.64425    0.25202
  1   330     -6.59892    0.20189



Forces in eV/Ang:
  0 O    -0.00004   -0.01996    1.19137
  1 Rh    0.00119   -0.01644   -0.95904
  2 Rh    0.00041   -0.00075    1.09508
  3 O    -1.20342   -0.00018   -0.62883
  4 O     1.20292    0.00009   -0.62937
  5 O     0.00056   -0.01821   -0.66097
  6 O    -0.00210   -0.01697    0.66489
  7 Rh    0.00025    0.01286   -0.04505
  8 Rh    0.00211    0.00133    0.33731
  9 O    -1.00705    0.00866    0.03963
 10 O     1.00885    0.00522    0.04397
 11 O    -0.00412   -0.02893   -0.27711
 12 O     0.00753   -0.01231    0.06413
 13 Rh   -0.02045    0.31335   -0.05597
 14 Rh    0.01209    0.01206   -0.00210
 15 O     0.02287    0.00639    0.00936
 16 O    -0.03696    0.01153    0.01248
 17 O     0.00977   -0.27123   -0.90307
 18 O    -0.03721   -0.00710   -0.02529
 19 Rh    0.00024    0.01730    0.17817
 20 Rh    0.05811   -0.37508    0.03491
 21 O    -0.15459    0.23461    0.07956
 22 O     0.19095    0.23692    0.21270
 23 O    -0.03859    0.02118   -0.15790
 24 O    -0.00119   -0.00525    1.21000
 25 Rh    0.00044    0.01497   -0.94256
 26 Rh    0.00044   -0.00011    1.08476
 27 O    -1.23288    0.01430   -0.63291
 28 O     1.23315    0.01404   -0.63424
 29 O    -0.00387    0.00968   -0.69378
 30 O    -0.00044    0.00610    0.74512
 31 Rh    0.00345   -0.01061   -0.02034
 32 Rh    0.00471   -0.05143    0.27829
 33 O    -1.04557    0.00559    0.02131
 34 O     1.04629    0.00697    0.02483
 35 O    -0.00293   -0.02100   -0.32807
 36 O     0.00127    0.06589    0.04110
 37 Rh   -0.02466   -0.08164   -0.19979
 38 Rh    0.01010   -0.00677    0.00648
 39 O     0.00481   -0.01003   -0.03773
 40 O    -0.04027   -0.00205   -0.01294
 41 O    -0.02247    0.13041   -0.21799
 42 O    -0.00447    0.02044   -0.04339
 43 Rh    0.49370   -0.03414    0.20991
 44 Rh   -0.75587    0.66147    0.66552
 45 O     1.71993   -0.07156   -2.48863
 46 O    -1.03345   -0.40809   -1.37708
 47 O    -0.00760    0.01209   -0.11392
 48 O    -0.00035    0.02642    1.18557
 49 Rh    0.00497   -0.00038   -0.95135
 50 Rh    0.00008    0.00059    1.09552
 51 O    -1.23258   -0.01419   -0.63182
 52 O     1.23162   -0.01412   -0.63219
 53 O    -0.00131    0.01384   -0.71230
 54 O    -0.00083    0.01210    0.66518
 55 Rh    0.00339   -0.00230   -0.02713
 56 Rh   -0.00283    0.03213    0.34474
 57 O    -1.06281   -0.01496    0.03757
 58 O     1.06285   -0.01419    0.04311
 59 O    -0.00213    0.05415   -0.30451
 60 O     0.00637   -0.10416   -0.05373
 61 Rh    0.00322   -0.15721   -0.11428
 62 Rh    0.00612   -0.02194   -0.00428
 63 O     0.01787    0.00977    0.00346
 64 O    -0.01462    0.00313    0.00941
 65 O     0.00438    0.03945    0.02229
 66 O     0.00592    0.00258   -0.01002
 67 Rh    0.03918   -0.00147    0.13874
 68 Rh    0.00179   -0.04317    0.03438
 69 O     0.02464    0.09093   -0.10209
 70 O     0.00807   -0.00185   -0.02242
 71 O    -0.00325   -0.01782   -0.09907
 72 N    -0.00674    8.33989    0.93531
 73 N    -0.34576   -8.67670    3.36359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O         RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480635    2.282181   22.905858    ( 0.0000,  0.0000,  0.0000)
  73 N      3.618638    3.640554   22.762574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:43  -2.57   +inf  -452.336583    3      1      
iter:   2  23:48:29  -2.65  -2.51  -457.122664    3      1      
iter:   3  23:52:14  -2.99  -1.73  -452.286449    3      1      
iter:   4  23:55:58  -3.44  -2.75  -452.234198    3      1      
iter:   5  23:59:43  -3.84  -3.27  -452.230508    3      1      
iter:   6  00:03:28  -3.96  -3.30  -452.225144    2      1      
iter:   7  00:07:14  -4.35  -3.63  -452.226254    2      1      
iter:   8  00:10:58  -4.55  -3.53  -452.224769    2      1      
iter:   9  00:14:41  -4.72  -3.24  -452.225642    2      1      
iter:  10  00:18:28  -4.68  -3.73  -452.223001    3      1      
iter:  11  00:22:14  -4.86  -3.53  -452.223713    2      1      
iter:  12  00:25:59  -5.25  -3.89  -452.223569    2      1      
iter:  13  00:29:43  -5.45  -4.04  -452.224260    2      1      
iter:  14  00:33:29  -5.84  -4.19  -452.223699    2      1      
iter:  15  00:37:14  -5.99  -4.15  -452.224277    2      1      
iter:  16  00:40:59  -6.36  -4.33  -452.223870    2      1      
iter:  17  00:44:41  -6.46  -4.24  -452.224160    2      1      
iter:  18  00:48:19  -6.48  -4.41  -452.223954    2      1      
iter:  19  00:51:46  -6.55  -4.68  -452.224200    2      1      
iter:  20  00:55:06  -6.78  -4.48  -452.223850    2      1      
iter:  21  00:58:27  -7.21  -4.56  -452.223996    2      1      
iter:  22  01:01:49  -7.39  -4.99  -452.223917    2      1      
iter:  23  01:05:10  -7.86  -4.94  -452.223993    2      1      

Converged after 23 iterations.

Dipole moment: (-59.378261, -37.544345, -0.276462) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +91.676495
Potential:     -246.306340
External:        +0.000000
XC:            -319.457219
Entropy (-ST):   -1.772109
Local:          +22.749125
--------------------------
Free energy:   -453.110047
Extrapolated:  -452.223993

Fermi level: -6.60897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.76324    0.18308
  0   328     -6.60632    0.10964
  0   329     -6.55940    0.08412
  0   330     -6.49452    0.05366

  1   327     -6.74636    0.35467
  1   328     -6.67398    0.29201
  1   329     -6.64079    0.25728
  1   330     -6.59097    0.20228



Forces in eV/Ang:
  0 O    -0.00007   -0.02033    1.19215
  1 Rh    0.00111   -0.01583   -0.95694
  2 Rh    0.00037   -0.00094    1.09654
  3 O    -1.20326   -0.00021   -0.62870
  4 O     1.20282    0.00006   -0.62920
  5 O     0.00061   -0.01792   -0.66185
  6 O    -0.00184   -0.01706    0.66589
  7 Rh    0.00030    0.01251   -0.04375
  8 Rh    0.00194   -0.00030    0.33961
  9 O    -1.00697    0.00862    0.04009
 10 O     1.00869    0.00541    0.04446
 11 O    -0.00441   -0.02923   -0.27626
 12 O     0.00747   -0.01504    0.06211
 13 Rh   -0.02157    0.29300   -0.04994
 14 Rh    0.01047    0.01321   -0.00310
 15 O     0.02308    0.00616    0.00878
 16 O    -0.03572    0.01101    0.01182
 17 O    -0.00415   -0.25700   -0.86206
 18 O    -0.02893   -0.00916   -0.02352
 19 Rh   -0.00073    0.02075    0.18054
 20 Rh    0.11147   -0.34343   -0.04610
 21 O    -0.15593    0.23263    0.08040
 22 O     0.18359    0.23054    0.20622
 23 O    -0.02770    0.01707   -0.15726
 24 O    -0.00114   -0.00510    1.21078
 25 Rh    0.00038    0.01444   -0.94008
 26 Rh    0.00040    0.00002    1.08607
 27 O    -1.23271    0.01427   -0.63286
 28 O     1.23298    0.01404   -0.63406
 29 O    -0.00335    0.01023   -0.69441
 30 O    -0.00040    0.00607    0.74605
 31 Rh    0.00283   -0.01056   -0.01877
 32 Rh    0.00364   -0.05169    0.28022
 33 O    -1.04520    0.00535    0.02202
 34 O     1.04641    0.00711    0.02545
 35 O    -0.00302   -0.02108   -0.32672
 36 O     0.00357    0.06330    0.03885
 37 Rh   -0.01873   -0.07433   -0.18653
 38 Rh    0.00906   -0.00668    0.00493
 39 O     0.00833   -0.00995   -0.03689
 40 O    -0.03992   -0.00251   -0.01517
 41 O    -0.02472    0.13686   -0.20825
 42 O     0.00332    0.02366   -0.04293
 43 Rh    0.37601   -0.03058    0.21076
 44 Rh   -0.60413    0.53148    0.71195
 45 O     1.82000   -0.11869   -2.77732
 46 O    -1.01956   -0.43081   -1.37109
 47 O    -0.00331    0.01230   -0.11200
 48 O    -0.00031    0.02657    1.18671
 49 Rh    0.00446   -0.00042   -0.94893
 50 Rh    0.00013    0.00065    1.09692
 51 O    -1.23241   -0.01410   -0.63176
 52 O     1.23155   -0.01407   -0.63209
 53 O    -0.00123    0.01290   -0.71133
 54 O    -0.00081    0.01221    0.66597
 55 Rh    0.00282   -0.00206   -0.02577
 56 Rh   -0.00226    0.03469    0.34351
 57 O    -1.06223   -0.01468    0.03813
 58 O     1.06268   -0.01428    0.04382
 59 O    -0.00246    0.05450   -0.30270
 60 O     0.00696   -0.09231   -0.05188
 61 Rh   -0.00386   -0.15535   -0.10718
 62 Rh    0.00543   -0.02281   -0.00443
 63 O     0.01685    0.00940    0.00360
 64 O    -0.01530    0.00342    0.00952
 65 O     0.00537    0.03637    0.02806
 66 O     0.00672    0.00265   -0.01148
 67 Rh    0.03686   -0.00261    0.13926
 68 Rh   -0.00296   -0.03859    0.03356
 69 O     0.02399    0.08276   -0.10202
 70 O     0.00251    0.00795   -0.02983
 71 O    -0.00329   -0.01766   -0.10111
 72 N    -0.25720    8.77275    0.96677
 73 N    -0.34492   -8.92911    3.58597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.491791    2.293353   22.912610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.588420    3.639944   22.782927    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:27  -2.57   +inf  -452.462851    3      1      
iter:   2  01:17:11  -2.92  -2.71  -453.823317    3      1      
iter:   3  01:20:56  -3.21  -2.01  -452.497568    3      1      
iter:   4  01:24:40  -3.55  -2.64  -452.426579    3      1      
iter:   5  01:28:24  -3.86  -3.15  -452.417766    3      1      
iter:   6  01:32:09  -3.95  -3.46  -452.413048    3      1      
iter:   7  01:35:54  -4.34  -3.43  -452.415600    2      1      
iter:   8  01:39:39  -4.59  -3.53  -452.412615    2      1      
iter:   9  01:43:23  -4.82  -3.66  -452.414937    3      1      
iter:  10  01:47:07  -4.90  -3.46  -452.413082    3      1      
iter:  11  01:50:50  -4.83  -3.71  -452.413055    2      1      
iter:  12  01:54:38  -5.02  -4.04  -452.412355    2      1      
iter:  13  01:58:23  -5.36  -3.83  -452.413787    2      1      
iter:  14  02:02:07  -5.68  -3.97  -452.412938    2      1      
iter:  15  02:05:52  -5.88  -4.30  -452.413333    2      1      
iter:  16  02:09:34  -6.25  -4.10  -452.413045    2      1      
iter:  17  02:13:18  -6.61  -4.39  -452.413207    2      1      
iter:  18  02:16:47  -6.70  -4.40  -452.412859    2      1      
iter:  19  02:20:08  -6.72  -4.38  -452.413291    2      1      
iter:  20  02:23:31  -6.72  -4.43  -452.412967    2      1      
iter:  21  02:26:53  -6.97  -4.84  -452.413067    2      1      
iter:  22  02:30:16  -7.24  -4.76  -452.412976    2      1      
iter:  23  02:33:39  -7.36  -4.74  -452.413076    2      1      
iter:  24  02:37:00  -7.66  -4.97  -452.412947    2      1      

Converged after 24 iterations.

Dipole moment: (-59.379810, -37.552542, -0.265969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +91.254035
Potential:     -246.034889
External:        +0.000000
XC:            -319.497616
Entropy (-ST):   -1.775815
Local:          +22.753431
--------------------------
Free energy:   -453.300854
Extrapolated:  -452.412947

Fermi level: -6.59980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.76394    0.18616
  0   328     -6.59490    0.10839
  0   329     -6.55075    0.08439
  0   330     -6.48493    0.05349

  1   327     -6.73729    0.35474
  1   328     -6.66301    0.29020
  1   329     -6.63655    0.26260
  1   330     -6.58185    0.20233



Forces in eV/Ang:
  0 O    -0.00008   -0.02065    1.19187
  1 Rh    0.00102   -0.01517   -0.95688
  2 Rh    0.00032   -0.00101    1.09683
  3 O    -1.20315   -0.00024   -0.62859
  4 O     1.20276    0.00002   -0.62904
  5 O     0.00064   -0.01759   -0.66306
  6 O    -0.00154   -0.01705    0.66621
  7 Rh    0.00037    0.01223   -0.04371
  8 Rh    0.00169   -0.00161    0.34058
  9 O    -1.00720    0.00855    0.03993
 10 O     1.00880    0.00560    0.04428
 11 O    -0.00467   -0.02935   -0.27588
 12 O     0.00727   -0.01709    0.06146
 13 Rh   -0.02117    0.27131   -0.04551
 14 Rh    0.00907    0.01437   -0.00297
 15 O     0.02332    0.00614    0.00892
 16 O    -0.03424    0.01058    0.01138
 17 O    -0.01887   -0.24287   -0.82189
 18 O    -0.02128   -0.01111   -0.02102
 19 Rh   -0.00268    0.02396    0.18336
 20 Rh    0.16016   -0.31152   -0.11858
 21 O    -0.15663    0.22939    0.08345
 22 O     0.17863    0.22889    0.20208
 23 O    -0.01889    0.01326   -0.15419
 24 O    -0.00109   -0.00500    1.21053
 25 Rh    0.00034    0.01394   -0.93967
 26 Rh    0.00034    0.00010    1.08620
 27 O    -1.23259    0.01429   -0.63281
 28 O     1.23284    0.01408   -0.63386
 29 O    -0.00282    0.01071   -0.69528
 30 O    -0.00033    0.00600    0.74638
 31 Rh    0.00221   -0.01040   -0.01847
 32 Rh    0.00258   -0.05200    0.28095
 33 O    -1.04513    0.00523    0.02209
 34 O     1.04676    0.00733    0.02546
 35 O    -0.00317   -0.02121   -0.32583
 36 O     0.00569    0.06090    0.03705
 37 Rh   -0.01375   -0.06522   -0.17488
 38 Rh    0.00816   -0.00654    0.00452
 39 O     0.01154   -0.00986   -0.03546
 40 O    -0.03898   -0.00318   -0.01671
 41 O    -0.02564    0.14395   -0.20198
 42 O     0.00944    0.02643   -0.04140
 43 Rh    0.27423   -0.02652    0.21164
 44 Rh   -0.46278    0.40123    0.76658
 45 O     1.88603   -0.15395   -2.98582
 46 O    -1.00503   -0.44961   -1.36026
 47 O     0.00069    0.01269   -0.10821
 48 O    -0.00029    0.02671    1.18673
 49 Rh    0.00396   -0.00051   -0.94852
 50 Rh    0.00017    0.00066    1.09714
 51 O    -1.23229   -0.01406   -0.63172
 52 O     1.23153   -0.01406   -0.63199
 53 O    -0.00113    0.01192   -0.71080
 54 O    -0.00078    0.01224    0.66617
 55 Rh    0.00226   -0.00204   -0.02563
 56 Rh   -0.00166    0.03718    0.34111
 57 O    -1.06192   -0.01451    0.03813
 58 O     1.06280   -0.01447    0.04393
 59 O    -0.00286    0.05475   -0.30140
 60 O     0.00724   -0.08145   -0.04972
 61 Rh   -0.01037   -0.15445   -0.09984
 62 Rh    0.00489   -0.02365   -0.00341
 63 O     0.01584    0.00907    0.00403
 64 O    -0.01565    0.00364    0.00968
 65 O     0.00570    0.03380    0.03339
 66 O     0.00768    0.00268   -0.01226
 67 Rh    0.03327   -0.00434    0.14153
 68 Rh   -0.00509   -0.03606    0.03425
 69 O     0.02355    0.07566   -0.10010
 70 O    -0.00141    0.01566   -0.03530
 71 O    -0.00322   -0.01751   -0.10073
 72 N    -0.43837    9.08955    0.97045
 73 N    -0.30814   -9.08285    3.63997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     RhO             
         Rh   O     O             
            Oh  RhO               
       Rh     O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.502834    2.304297   22.919095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.557425    3.640051   22.802512    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:18  -2.58   +inf  -452.608219    3      1      
iter:   2  02:49:03  -3.19  -2.97  -452.673308    3      1      
iter:   3  02:52:48  -3.48  -2.69  -452.628642    3      1      
iter:   4  02:56:34  -3.69  -2.70  -452.613982    3      1      
iter:   5  03:00:21  -3.87  -2.92  -452.598881    3      1      
iter:   6  03:04:07  -4.01  -3.23  -452.591674    2      1      
iter:   7  03:07:53  -4.37  -3.67  -452.591245    2      1      
iter:   8  03:11:36  -4.62  -3.70  -452.591037    2      1      
iter:   9  03:15:19  -4.62  -3.76  -452.588406    2      1      
iter:  10  03:19:04  -5.02  -3.48  -452.592308    2      1      
iter:  11  03:22:51  -5.03  -3.46  -452.590212    3      1      
iter:  12  03:26:36  -5.20  -3.94  -452.588983    2      1      
iter:  13  03:30:21  -5.51  -3.93  -452.589623    2      1      
iter:  14  03:34:06  -5.78  -4.37  -452.589813    2      1      
iter:  15  03:37:51  -6.23  -4.46  -452.589610    2      1      
iter:  16  03:41:35  -6.39  -4.49  -452.590142    2      1      
iter:  17  03:45:19  -6.58  -4.12  -452.589801    2      1      
iter:  18  03:49:02  -6.67  -4.34  -452.589405    2      1      
iter:  19  03:52:38  -6.76  -4.41  -452.589830    2      1      
iter:  20  03:56:14  -7.00  -4.70  -452.589724    2      1      
iter:  21  03:59:41  -7.14  -4.91  -452.589662    2      1      
iter:  22  04:03:03  -7.59  -5.05  -452.589749    2      1      

Converged after 22 iterations.

Dipole moment: (-59.381222, -37.561282, -0.253998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.899635
Potential:     -245.822471
External:        +0.000000
XC:            -319.535786
Entropy (-ST):   -1.778612
Local:          +22.758180
--------------------------
Free energy:   -453.479055
Extrapolated:  -452.589749

Fermi level: -6.58988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.76260    0.18868
  0   328     -6.58287    0.10722
  0   329     -6.54124    0.08461
  0   330     -6.47472    0.05338

  1   327     -6.72738    0.35475
  1   328     -6.65141    0.28851
  1   329     -6.63114    0.26742
  1   330     -6.57177    0.20216



Forces in eV/Ang:
  0 O    -0.00007   -0.02090    1.19145
  1 Rh    0.00092   -0.01458   -0.95794
  2 Rh    0.00026   -0.00095    1.09592
  3 O    -1.20283   -0.00026   -0.62866
  4 O     1.20250   -0.00002   -0.62906
  5 O     0.00068   -0.01729   -0.66336
  6 O    -0.00124   -0.01707    0.66513
  7 Rh    0.00045    0.01196   -0.04472
  8 Rh    0.00139   -0.00262    0.34047
  9 O    -1.00710    0.00841    0.03935
 10 O     1.00855    0.00573    0.04362
 11 O    -0.00494   -0.02940   -0.27607
 12 O     0.00680   -0.01871    0.06028
 13 Rh   -0.01933    0.24984   -0.04457
 14 Rh    0.00780    0.01565   -0.00458
 15 O     0.02369    0.00623    0.00830
 16 O    -0.03276    0.01024    0.01010
 17 O    -0.03520   -0.22968   -0.78287
 18 O    -0.01464   -0.01270   -0.01841
 19 Rh   -0.00548    0.02665    0.18089
 20 Rh    0.20476   -0.28226   -0.17875
 21 O    -0.15680    0.22564    0.08579
 22 O     0.17609    0.23251    0.19774
 23 O    -0.01092    0.01003   -0.15201
 24 O    -0.00105   -0.00490    1.21012
 25 Rh    0.00032    0.01361   -0.94044
 26 Rh    0.00028    0.00014    1.08519
 27 O    -1.23228    0.01433   -0.63283
 28 O     1.23253    0.01413   -0.63375
 29 O    -0.00232    0.01114   -0.69518
 30 O    -0.00027    0.00599    0.74527
 31 Rh    0.00163   -0.01013   -0.01927
 32 Rh    0.00158   -0.05231    0.28066
 33 O    -1.04477    0.00510    0.02160
 34 O     1.04672    0.00750    0.02493
 35 O    -0.00337   -0.02136   -0.32562
 36 O     0.00793    0.05858    0.03454
 37 Rh   -0.00943   -0.05482   -0.16682
 38 Rh    0.00752   -0.00644    0.00228
 39 O     0.01430   -0.00970   -0.03494
 40 O    -0.03762   -0.00421   -0.01854
 41 O    -0.02569    0.15060   -0.20152
 42 O     0.01457    0.02815   -0.03933
 43 Rh    0.18861   -0.02183    0.20640
 44 Rh   -0.33721    0.27934    0.82385
 45 O     1.92649   -0.17806   -3.13458
 46 O    -0.99421   -0.46673   -1.35203
 47 O     0.00533    0.01322   -0.10553
 48 O    -0.00028    0.02678    1.18654
 49 Rh    0.00348   -0.00069   -0.94925
 50 Rh    0.00020    0.00059    1.09616
 51 O    -1.23197   -0.01403   -0.63177
 52 O     1.23131   -0.01406   -0.63199
 53 O    -0.00104    0.01098   -0.70951
 54 O    -0.00074    0.01226    0.66503
 55 Rh    0.00175   -0.00216   -0.02662
 56 Rh   -0.00110    0.03948    0.33796
 57 O    -1.06128   -0.01428    0.03760
 58 O     1.06261   -0.01458    0.04352
 59 O    -0.00324    0.05495   -0.30077
 60 O     0.00748   -0.07154   -0.04873
 61 Rh   -0.01604   -0.15420   -0.09528
 62 Rh    0.00449   -0.02448   -0.00450
 63 O     0.01499    0.00885    0.00344
 64 O    -0.01578    0.00392    0.00860
 65 O     0.00570    0.03192    0.03569
 66 O     0.00870    0.00296   -0.01243
 67 Rh    0.02908   -0.00641    0.13911
 68 Rh   -0.00469   -0.03581    0.03243
 69 O     0.02368    0.06982   -0.09996
 70 O    -0.00468    0.02142   -0.04221
 71 O    -0.00276   -0.01751   -0.10114
 72 N    -0.68926    9.30704    1.02918
 73 N    -0.11215   -9.14132    3.72324

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.513009    2.314749   22.926250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.527411    3.640742   22.822461    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:21  -2.61   +inf  -452.831565    3      1      
iter:   2  04:15:06  -2.73  -2.57  -456.374805    3      1      
iter:   3  04:18:52  -3.08  -1.79  -452.809389    3      1      
iter:   4  04:22:35  -3.52  -2.75  -452.763952    3      1      
iter:   5  04:26:18  -3.84  -3.28  -452.758114    3      1      
iter:   6  04:30:03  -3.99  -3.46  -452.754560    3      1      
iter:   7  04:33:48  -4.31  -3.73  -452.755695    2      1      
iter:   8  04:37:33  -4.53  -3.63  -452.753742    2      1      
iter:   9  04:41:17  -4.71  -3.53  -452.755495    2      1      
iter:  10  04:45:02  -4.81  -3.82  -452.753336    2      1      
iter:  11  04:48:46  -4.99  -3.68  -452.754115    2      1      
iter:  12  04:52:30  -5.25  -3.91  -452.754483    2      1      
iter:  13  04:56:15  -5.57  -4.28  -452.754481    2      1      
iter:  14  04:59:58  -5.90  -4.41  -452.754067    2      1      
iter:  15  05:03:42  -6.14  -4.23  -452.754547    2      1      
iter:  16  05:07:27  -6.44  -4.39  -452.754125    2      1      
iter:  17  05:11:07  -6.60  -4.36  -452.754341    2      1      
iter:  18  05:14:46  -6.84  -4.51  -452.754228    2      1      
iter:  19  05:18:28  -6.88  -4.78  -452.754275    2      1      
iter:  20  05:22:03  -7.09  -4.86  -452.754059    2      1      
iter:  21  05:25:28  -7.47  -4.53  -452.754306    2      1      

Converged after 21 iterations.

Dipole moment: (-59.382534, -37.569840, -0.242506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.470864
Potential:     -245.550273
External:        +0.000000
XC:            -319.546636
Entropy (-ST):   -1.781129
Local:          +22.762304
--------------------------
Free energy:   -453.644870
Extrapolated:  -452.754306

Fermi level: -6.58002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75992    0.19067
  0   328     -6.57106    0.10614
  0   329     -6.53177    0.08481
  0   330     -6.46464    0.05329

  1   327     -6.71748    0.35472
  1   328     -6.64005    0.28699
  1   329     -6.62515    0.27153
  1   330     -6.56158    0.20180



Forces in eV/Ang:
  0 O    -0.00005   -0.02111    1.19070
  1 Rh    0.00083   -0.01390   -0.95814
  2 Rh    0.00020   -0.00093    1.09609
  3 O    -1.20280   -0.00024   -0.62889
  4 O     1.20250   -0.00001   -0.62923
  5 O     0.00071   -0.01701   -0.66394
  6 O    -0.00091   -0.01704    0.66513
  7 Rh    0.00054    0.01193   -0.04502
  8 Rh    0.00108   -0.00351    0.34105
  9 O    -1.00719    0.00833    0.03912
 10 O     1.00849    0.00591    0.04326
 11 O    -0.00515   -0.02939   -0.27596
 12 O     0.00626   -0.02003    0.05946
 13 Rh   -0.01666    0.22915   -0.04438
 14 Rh    0.00680    0.01675   -0.00529
 15 O     0.02415    0.00642    0.00817
 16 O    -0.03141    0.00993    0.00895
 17 O    -0.05173   -0.21712   -0.74599
 18 O    -0.00869   -0.01412   -0.01652
 19 Rh   -0.00839    0.02920    0.17991
 20 Rh    0.24427   -0.25148   -0.21292
 21 O    -0.15740    0.22196    0.08982
 22 O     0.17624    0.23985    0.19568
 23 O    -0.00361    0.00674   -0.14912
 24 O    -0.00102   -0.00490    1.20932
 25 Rh    0.00033    0.01313   -0.94045
 26 Rh    0.00022    0.00007    1.08514
 27 O    -1.23225    0.01431   -0.63308
 28 O     1.23247    0.01412   -0.63387
 29 O    -0.00184    0.01141   -0.69536
 30 O    -0.00020    0.00585    0.74536
 31 Rh    0.00113   -0.01009   -0.01937
 32 Rh    0.00068   -0.05281    0.28111
 33 O    -1.04464    0.00499    0.02147
 34 O     1.04682    0.00767    0.02478
 35 O    -0.00362   -0.02161   -0.32514
 36 O     0.01000    0.05658    0.03189
 37 Rh   -0.00581   -0.04373   -0.15998
 38 Rh    0.00703   -0.00646    0.00099
 39 O     0.01659   -0.00958   -0.03416
 40 O    -0.03602   -0.00541   -0.01980
 41 O    -0.02482    0.15443   -0.20233
 42 O     0.01843    0.02920   -0.03756
 43 Rh    0.11963   -0.01738    0.20195
 44 Rh   -0.22959    0.16876    0.88770
 45 O     1.93306   -0.18831   -3.20654
 46 O    -0.98237   -0.48028   -1.34187
 47 O     0.00879    0.01396   -0.10239
 48 O    -0.00029    0.02691    1.18593
 49 Rh    0.00306   -0.00081   -0.94918
 50 Rh    0.00022    0.00065    1.09623
 51 O    -1.23194   -0.01402   -0.63208
 52 O     1.23136   -0.01407   -0.63224
 53 O    -0.00090    0.01019   -0.70877
 54 O    -0.00070    0.01234    0.66504
 55 Rh    0.00130   -0.00230   -0.02685
 56 Rh   -0.00063    0.04182    0.33584
 57 O    -1.06084   -0.01417    0.03743
 58 O     1.06258   -0.01476    0.04343
 59 O    -0.00367    0.05521   -0.29995
 60 O     0.00752   -0.06324   -0.04788
 61 Rh   -0.02059   -0.15387   -0.09080
 62 Rh    0.00425   -0.02498   -0.00482
 63 O     0.01439    0.00871    0.00303
 64 O    -0.01577    0.00427    0.00755
 65 O     0.00536    0.03069    0.03822
 66 O     0.00970    0.00336   -0.01307
 67 Rh    0.02433   -0.00862    0.13885
 68 Rh   -0.00282   -0.03659    0.03238
 69 O     0.02326    0.06443   -0.09798
 70 O    -0.00642    0.02568   -0.04740
 71 O    -0.00224   -0.01740   -0.10007
 72 N    -0.96621    9.44172    1.02192
 73 N     0.05851   -9.21657    3.65376

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.521500    2.324771   22.932967    ( 0.0000,  0.0000,  0.0000)
  73 N      3.497382    3.641013   22.841316    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:42  -2.63   +inf  -453.009580    3      1      
iter:   2  05:37:27  -2.65  -2.52  -457.683484    3      1      
iter:   3  05:41:12  -3.00  -1.74  -452.986796    3      1      
iter:   4  05:44:59  -3.44  -2.68  -452.920121    3      1      
iter:   5  05:48:43  -3.81  -3.26  -452.914002    3      1      
iter:   6  05:52:29  -3.98  -3.43  -452.909482    3      1      
iter:   7  05:56:14  -4.28  -3.74  -452.910366    2      1      
iter:   8  05:59:58  -4.54  -3.71  -452.908942    2      1      
iter:   9  06:03:44  -4.74  -3.64  -452.909874    2      1      
iter:  10  06:07:27  -4.81  -3.96  -452.909167    2      1      
iter:  11  06:11:13  -5.07  -3.87  -452.909299    2      1      
iter:  12  06:14:59  -5.39  -4.06  -452.909672    2      1      
iter:  13  06:18:44  -5.76  -4.28  -452.909240    2      1      
iter:  14  06:22:32  -5.99  -4.47  -452.909393    2      1      
iter:  15  06:26:17  -6.31  -4.55  -452.909568    2      1      
iter:  16  06:29:59  -6.50  -4.31  -452.909083    2      1      
iter:  17  06:33:40  -6.73  -4.33  -452.909261    2      1      
iter:  18  06:37:22  -6.86  -4.62  -452.909405    2      1      
iter:  19  06:41:05  -7.07  -4.61  -452.909179    2      1      
iter:  20  06:44:45  -7.22  -4.80  -452.909245    2      1      
iter:  21  06:48:09  -7.51  -4.98  -452.909299    2      1      

Converged after 21 iterations.

Dipole moment: (-59.383685, -37.578184, -0.231516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.192366
Potential:     -245.403328
External:        +0.000000
XC:            -319.569819
Entropy (-ST):   -1.783218
Local:          +22.763090
--------------------------
Free energy:   -453.800908
Extrapolated:  -452.909299

Fermi level: -6.57044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75613    0.19221
  0   328     -6.55982    0.10522
  0   329     -6.52256    0.08501
  0   330     -6.45487    0.05321

  1   327     -6.70786    0.35469
  1   328     -6.62906    0.28556
  1   329     -6.61865    0.27477
  1   330     -6.55174    0.20150



Forces in eV/Ang:
  0 O    -0.00002   -0.02118    1.19027
  1 Rh    0.00074   -0.01343   -0.95798
  2 Rh    0.00016   -0.00064    1.09626
  3 O    -1.20277   -0.00024   -0.62909
  4 O     1.20252   -0.00004   -0.62938
  5 O     0.00071   -0.01667   -0.66443
  6 O    -0.00069   -0.01693    0.66538
  7 Rh    0.00063    0.01175   -0.04500
  8 Rh    0.00084   -0.00380    0.34180
  9 O    -1.00730    0.00820    0.03912
 10 O     1.00845    0.00602    0.04310
 11 O    -0.00534   -0.02919   -0.27583
 12 O     0.00564   -0.02109    0.05856
 13 Rh   -0.01326    0.21024   -0.04394
 14 Rh    0.00581    0.01810   -0.00498
 15 O     0.02461    0.00662    0.00853
 16 O    -0.03027    0.00966    0.00850
 17 O    -0.06350   -0.20617   -0.70511
 18 O    -0.00389   -0.01504   -0.01491
 19 Rh   -0.01184    0.03101    0.17754
 20 Rh    0.27857   -0.22486   -0.24263
 21 O    -0.15683    0.21818    0.09328
 22 O     0.17671    0.24700    0.19327
 23 O     0.00110    0.00438   -0.14671
 24 O    -0.00099   -0.00484    1.20905
 25 Rh    0.00034    0.01313   -0.94012
 26 Rh    0.00016    0.00009    1.08529
 27 O    -1.23224    0.01441   -0.63316
 28 O     1.23243    0.01422   -0.63386
 29 O    -0.00147    0.01170   -0.69546
 30 O    -0.00014    0.00580    0.74551
 31 Rh    0.00069   -0.00949   -0.01924
 32 Rh   -0.00005   -0.05312    0.28170
 33 O    -1.04460    0.00495    0.02160
 34 O     1.04692    0.00788    0.02489
 35 O    -0.00383   -0.02174   -0.32468
 36 O     0.01138    0.05479    0.02937
 37 Rh   -0.00278   -0.03213   -0.15288
 38 Rh    0.00647   -0.00640    0.00081
 39 O     0.01827   -0.00927   -0.03299
 40 O    -0.03439   -0.00659   -0.02011
 41 O    -0.02263    0.15572   -0.20087
 42 O     0.02067    0.02951   -0.03566
 43 Rh    0.06709   -0.01294    0.19716
 44 Rh   -0.15020    0.08109    0.93930
 45 O     1.92454   -0.19875   -3.24671
 46 O    -0.96966   -0.48943   -1.33041
 47 O     0.01248    0.01452   -0.09996
 48 O    -0.00029    0.02686    1.18565
 49 Rh    0.00271   -0.00121   -0.94877
 50 Rh    0.00024    0.00035    1.09631
 51 O    -1.23192   -0.01409   -0.63218
 52 O     1.23141   -0.01415   -0.63229
 53 O    -0.00082    0.00934   -0.70805
 54 O    -0.00066    0.01227    0.66530
 55 Rh    0.00092   -0.00285   -0.02680
 56 Rh   -0.00024    0.04326    0.33412
 57 O    -1.06048   -0.01410    0.03756
 58 O     1.06258   -0.01493    0.04362
 59 O    -0.00403    0.05516   -0.29924
 60 O     0.00751   -0.05642   -0.04692
 61 Rh   -0.02397   -0.15346   -0.08618
 62 Rh    0.00405   -0.02585   -0.00450
 63 O     0.01392    0.00866    0.00305
 64 O    -0.01564    0.00453    0.00710
 65 O     0.00468    0.02980    0.04081
 66 O     0.01050    0.00360   -0.01343
 67 Rh    0.01987   -0.01087    0.13807
 68 Rh   -0.00003   -0.03866    0.03189
 69 O     0.02287    0.05988   -0.09605
 70 O    -0.00813    0.02985   -0.05142
 71 O    -0.00167   -0.01783   -0.09913
 72 N    -1.23315    9.52124    1.01793
 73 N     0.25265   -9.22201    3.59219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.528203    2.334858   22.939123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.468026    3.640801   22.859277    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:26  -2.67   +inf  -453.139896    3      1      
iter:   2  07:00:12  -2.73  -2.56  -456.912077    3      1      
iter:   3  07:03:57  -3.08  -1.78  -453.114872    3      1      
iter:   4  07:07:43  -3.55  -2.76  -453.068336    3      1      
iter:   5  07:11:28  -3.89  -3.31  -453.063019    3      1      
iter:   6  07:15:16  -4.04  -3.47  -453.059726    3      1      
iter:   7  07:19:01  -4.35  -3.79  -453.060017    2      1      
iter:   8  07:22:48  -4.57  -3.77  -453.058726    2      1      
iter:   9  07:26:34  -4.77  -3.62  -453.060104    2      1      
iter:  10  07:30:20  -4.90  -3.94  -453.058312    2      1      
iter:  11  07:34:06  -5.17  -3.91  -453.059186    2      1      
iter:  12  07:37:53  -5.41  -3.98  -453.059378    2      1      
iter:  13  07:41:41  -5.81  -4.39  -453.059278    2      1      
iter:  14  07:45:26  -6.08  -4.49  -453.059147    2      1      
iter:  15  07:49:13  -6.30  -4.64  -453.059489    2      1      
iter:  16  07:52:56  -6.61  -4.30  -453.058980    2      1      
iter:  17  07:56:35  -6.89  -4.65  -453.059127    2      1      
iter:  18  08:00:16  -7.05  -4.55  -453.059082    2      1      
iter:  19  08:03:57  -7.13  -4.74  -453.059130    2      1      
iter:  20  08:07:37  -7.32  -5.05  -453.059080    2      1      
iter:  21  08:11:04  -7.72  -4.99  -453.059195    2      1      

Converged after 21 iterations.

Dipole moment: (-59.384580, -37.586505, -0.219963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.012291
Potential:     -245.332648
External:        +0.000000
XC:            -319.609396
Entropy (-ST):   -1.784791
Local:          +22.762954
--------------------------
Free energy:   -453.951591
Extrapolated:  -453.059195

Fermi level: -6.56039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75072    0.19339
  0   328     -6.54835    0.10443
  0   329     -6.51283    0.08518
  0   330     -6.44470    0.05316

  1   327     -6.69773    0.35464
  1   328     -6.61778    0.28429
  1   329     -6.61087    0.27715
  1   330     -6.54149    0.20128



Forces in eV/Ang:
  0 O     0.00002   -0.02138    1.19017
  1 Rh    0.00065   -0.01301   -0.95790
  2 Rh    0.00012   -0.00072    1.09629
  3 O    -1.20260   -0.00024   -0.62914
  4 O     1.20237   -0.00006   -0.62939
  5 O     0.00072   -0.01653   -0.66480
  6 O    -0.00051   -0.01699    0.66527
  7 Rh    0.00071    0.01158   -0.04503
  8 Rh    0.00064   -0.00458    0.34244
  9 O    -1.00739    0.00807    0.03916
 10 O     1.00840    0.00608    0.04296
 11 O    -0.00550   -0.02929   -0.27576
 12 O     0.00494   -0.02220    0.05759
 13 Rh   -0.00979    0.19264   -0.04404
 14 Rh    0.00504    0.01868   -0.00472
 15 O     0.02495    0.00683    0.00897
 16 O    -0.02920    0.00939    0.00814
 17 O    -0.07383   -0.19745   -0.66679
 18 O     0.00010   -0.01577   -0.01348
 19 Rh   -0.01486    0.03248    0.17390
 20 Rh    0.30768   -0.20212   -0.26922
 21 O    -0.15567    0.21438    0.09673
 22 O     0.17761    0.25433    0.19140
 23 O     0.00468    0.00210   -0.14469
 24 O    -0.00097   -0.00479    1.20886
 25 Rh    0.00036    0.01272   -0.93993
 26 Rh    0.00010    0.00010    1.08515
 27 O    -1.23206    0.01439   -0.63325
 28 O     1.23223    0.01420   -0.63386
 29 O    -0.00117    0.01195   -0.69544
 30 O    -0.00009    0.00575    0.74558
 31 Rh    0.00033   -0.00955   -0.01918
 32 Rh   -0.00061   -0.05344    0.28208
 33 O    -1.04460    0.00482    0.02160
 34 O     1.04701    0.00798    0.02489
 35 O    -0.00403   -0.02184   -0.32437
 36 O     0.01254    0.05300    0.02682
 37 Rh   -0.00051   -0.02099   -0.14624
 38 Rh    0.00601   -0.00633    0.00073
 39 O     0.01955   -0.00895   -0.03179
 40 O    -0.03276   -0.00781   -0.02019
 41 O    -0.01949    0.15445   -0.19897
 42 O     0.02190    0.02928   -0.03379
 43 Rh    0.02752   -0.00950    0.19089
 44 Rh   -0.09010    0.01169    0.98083
 45 O     1.89861   -0.20080   -3.24379
 46 O    -0.95807   -0.49501   -1.32158
 47 O     0.01521    0.01503   -0.09797
 48 O    -0.00029    0.02696    1.18567
 49 Rh    0.00241   -0.00114   -0.94845
 50 Rh    0.00024    0.00045    1.09628
 51 O    -1.23176   -0.01404   -0.63229
 52 O     1.23130   -0.01412   -0.63235
 53 O    -0.00074    0.00874   -0.70738
 54 O    -0.00063    0.01237    0.66523
 55 Rh    0.00061   -0.00273   -0.02676
 56 Rh    0.00007    0.04506    0.33242
 57 O    -1.06019   -0.01394    0.03758
 58 O     1.06258   -0.01497    0.04369
 59 O    -0.00436    0.05539   -0.29871
 60 O     0.00740   -0.05071   -0.04608
 61 Rh   -0.02631   -0.15165   -0.08198
 62 Rh    0.00393   -0.02601   -0.00444
 63 O     0.01359    0.00875    0.00305
 64 O    -0.01542    0.00490    0.00660
 65 O     0.00391    0.02945    0.04282
 66 O     0.01121    0.00398   -0.01365
 67 Rh    0.01565   -0.01247    0.13580
 68 Rh    0.00285   -0.04071    0.03064
 69 O     0.02296    0.05619   -0.09405
 70 O    -0.00976    0.03379   -0.05516
 71 O    -0.00114   -0.01812   -0.09829
 72 N    -1.49571    9.56975    1.04673
 73 N     0.40428   -9.17533    3.48849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.532584    2.345525   22.945582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.437082    3.641123   22.876690    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:19:21  -2.68   +inf  -453.278552    3      1      
iter:   2  08:23:07  -2.74  -2.57  -456.979610    3      1      
iter:   3  08:26:54  -3.10  -1.78  -453.254166    3      1      
iter:   4  08:30:42  -3.58  -2.77  -453.209578    3      1      
iter:   5  08:34:29  -3.92  -3.32  -453.204621    3      1      
iter:   6  08:38:10  -4.07  -3.50  -453.201500    3      1      
iter:   7  08:41:56  -4.36  -3.82  -453.201781    2      1      
iter:   8  08:45:41  -4.60  -3.80  -453.200628    2      1      
iter:   9  08:49:27  -4.82  -3.70  -453.201842    2      1      
iter:  10  08:53:12  -4.94  -3.99  -453.200187    2      1      
iter:  11  08:56:56  -5.22  -3.89  -453.201113    2      1      
iter:  12  09:00:39  -5.47  -4.08  -453.201221    2      1      
iter:  13  09:04:23  -5.87  -4.42  -453.201112    2      1      
iter:  14  09:08:08  -6.13  -4.46  -453.201088    2      1      
iter:  15  09:11:51  -6.41  -4.61  -453.201195    2      1      
iter:  16  09:15:33  -6.64  -4.47  -453.200713    2      1      
iter:  17  09:19:17  -6.93  -4.44  -453.201031    2      1      
iter:  18  09:22:58  -7.12  -4.77  -453.200972    2      1      
iter:  19  09:26:38  -7.14  -4.71  -453.200930    2      1      
iter:  20  09:30:12  -7.41  -4.76  -453.200938    2      1      

Converged after 20 iterations.

Dipole moment: (-59.385490, -37.594458, -0.209070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +89.853343
Potential:     -245.278218
External:        +0.000000
XC:            -319.644774
Entropy (-ST):   -1.786412
Local:          +22.761917
--------------------------
Free energy:   -454.094144
Extrapolated:  -453.200938

Fermi level: -6.55071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74466    0.19429
  0   328     -6.53740    0.10373
  0   329     -6.50348    0.08535
  0   330     -6.43492    0.05312

  1   327     -6.68795    0.35457
  1   328     -6.60725    0.28343
  1   329     -6.60271    0.27874
  1   330     -6.53165    0.20111



Forces in eV/Ang:
  0 O     0.00005   -0.02158    1.19006
  1 Rh    0.00057   -0.01260   -0.95744
  2 Rh    0.00010   -0.00081    1.09672
  3 O    -1.20262   -0.00023   -0.62930
  4 O     1.20242   -0.00007   -0.62951
  5 O     0.00070   -0.01643   -0.66558
  6 O    -0.00035   -0.01708    0.66570
  7 Rh    0.00080    0.01152   -0.04461
  8 Rh    0.00048   -0.00532    0.34339
  9 O    -1.00773    0.00798    0.03930
 10 O     1.00858    0.00616    0.04289
 11 O    -0.00563   -0.02942   -0.27540
 12 O     0.00424   -0.02329    0.05676
 13 Rh   -0.00609    0.17634   -0.04290
 14 Rh    0.00427    0.01921   -0.00352
 15 O     0.02521    0.00698    0.00967
 16 O    -0.02821    0.00912    0.00813
 17 O    -0.08219   -0.18983   -0.62730
 18 O     0.00350   -0.01618   -0.01259
 19 Rh   -0.01741    0.03362    0.17245
 20 Rh    0.33231   -0.18004   -0.28329
 21 O    -0.15492    0.21117    0.10119
 22 O     0.17917    0.26173    0.19056
 23 O     0.00831   -0.00015   -0.14233
 24 O    -0.00095   -0.00475    1.20860
 25 Rh    0.00039    0.01227   -0.93942
 26 Rh    0.00006    0.00006    1.08534
 27 O    -1.23210    0.01434   -0.63348
 28 O     1.23223    0.01414   -0.63401
 29 O    -0.00092    0.01216   -0.69586
 30 O    -0.00005    0.00566    0.74619
 31 Rh    0.00002   -0.00973   -0.01871
 32 Rh   -0.00103   -0.05387    0.28277
 33 O    -1.04486    0.00463    0.02165
 34 O     1.04730    0.00801    0.02496
 35 O    -0.00419   -0.02197   -0.32372
 36 O     0.01337    0.05120    0.02448
 37 Rh    0.00147   -0.00965   -0.13842
 38 Rh    0.00565   -0.00640    0.00167
 39 O     0.02041   -0.00858   -0.03039
 40 O    -0.03101   -0.00912   -0.01984
 41 O    -0.01551    0.15057   -0.19528
 42 O     0.02262    0.02858   -0.03231
 43 Rh   -0.00350   -0.00641    0.18614
 44 Rh   -0.04499   -0.04170    1.01695
 45 O     1.85809   -0.19991   -3.20247
 46 O    -0.94990   -0.49905   -1.31824
 47 O     0.01776    0.01559   -0.09557
 48 O    -0.00030    0.02708    1.18563
 49 Rh    0.00215   -0.00105   -0.94781
 50 Rh    0.00025    0.00058    1.09663
 51 O    -1.23180   -0.01399   -0.63256
 52 O     1.23139   -0.01408   -0.63257
 53 O    -0.00067    0.00828   -0.70723
 54 O    -0.00060    0.01251    0.66572
 55 Rh    0.00035   -0.00260   -0.02630
 56 Rh    0.00032    0.04679    0.33121
 57 O    -1.06013   -0.01377    0.03765
 58 O     1.06279   -0.01497    0.04381
 59 O    -0.00466    0.05567   -0.29797
 60 O     0.00722   -0.04587   -0.04502
 61 Rh   -0.02790   -0.14937   -0.07690
 62 Rh    0.00386   -0.02600   -0.00357
 63 O     0.01335    0.00893    0.00330
 64 O    -0.01511    0.00539    0.00635
 65 O     0.00308    0.02941    0.04585
 66 O     0.01175    0.00440   -0.01407
 67 Rh    0.01164   -0.01390    0.13603
 68 Rh    0.00578   -0.04281    0.03058
 69 O     0.02238    0.05280   -0.09057
 70 O    -0.01084    0.03763   -0.05754
 71 O    -0.00055   -0.01848   -0.09650
 72 N    -1.76760    9.53517    1.06150
 73 N     0.69441   -9.12899    3.37648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.535668    2.357219   22.952050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.406486    3.640501   22.893830    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:38:39  -2.67   +inf  -453.369941    3      1      
iter:   2  09:42:24  -3.16  -2.93  -453.958827    3      1      
iter:   3  09:46:09  -3.47  -2.19  -453.371706    3      1      
iter:   4  09:49:54  -3.79  -2.96  -453.356896    3      1      
iter:   5  09:53:37  -4.01  -3.31  -453.355837    3      1      
iter:   6  09:57:22  -4.10  -3.44  -453.350698    3      1      
iter:   7  10:01:07  -4.45  -3.66  -453.351797    2      1      
iter:   8  10:04:51  -4.67  -3.82  -453.350360    2      1      
iter:   9  10:08:36  -4.93  -3.92  -453.351077    2      1      
iter:  10  10:12:19  -5.06  -3.92  -453.350663    2      1      
iter:  11  10:16:04  -5.12  -3.87  -453.350972    2      1      
iter:  12  10:19:49  -5.32  -4.19  -453.349996    2      1      
iter:  13  10:23:35  -5.65  -3.86  -453.350898    2      1      
iter:  14  10:27:19  -6.02  -4.35  -453.350738    2      1      
iter:  15  10:31:03  -6.35  -4.56  -453.350845    2      1      
iter:  16  10:34:49  -6.82  -4.62  -453.350795    2      1      
iter:  17  10:38:31  -6.94  -4.49  -453.350904    2      1      
iter:  18  10:42:08  -7.07  -4.64  -453.350402    2      1      
iter:  19  10:45:42  -7.06  -4.26  -453.350907    2      1      
iter:  20  10:49:17  -7.11  -4.65  -453.350806    2      1      
iter:  21  10:52:42  -7.43  -5.00  -453.350804    2      1      

Converged after 21 iterations.

Dipole moment: (-59.386164, -37.602933, -0.196416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +89.865667
Potential:     -245.366799
External:        +0.000000
XC:            -319.717678
Entropy (-ST):   -1.787318
Local:          +22.761664
--------------------------
Free energy:   -454.244463
Extrapolated:  -453.350804

Fermi level: -6.53955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.73651    0.19501
  0   328     -6.52510    0.10310
  0   329     -6.49268    0.08554
  0   330     -6.42358    0.05305

  1   327     -6.67662    0.35444
  1   328     -6.59606    0.28339
  1   329     -6.59157    0.27875
  1   330     -6.52038    0.20099



Forces in eV/Ang:
  0 O     0.00009   -0.02170    1.18973
  1 Rh    0.00051   -0.01240   -0.95637
  2 Rh    0.00009   -0.00078    1.09731
  3 O    -1.20260   -0.00024   -0.62913
  4 O     1.20243   -0.00010   -0.62930
  5 O     0.00069   -0.01629   -0.66566
  6 O    -0.00023   -0.01706    0.66597
  7 Rh    0.00089    0.01120   -0.04428
  8 Rh    0.00038   -0.00575    0.34416
  9 O    -1.00765    0.00787    0.03952
 10 O     1.00837    0.00619    0.04291
 11 O    -0.00576   -0.02937   -0.27523
 12 O     0.00349   -0.02417    0.05490
 13 Rh   -0.00279    0.16014   -0.04260
 14 Rh    0.00363    0.01979   -0.00358
 15 O     0.02524    0.00707    0.01000
 16 O    -0.02714    0.00884    0.00786
 17 O    -0.08915   -0.18404   -0.58741
 18 O     0.00622   -0.01595   -0.01119
 19 Rh   -0.01943    0.03433    0.16648
 20 Rh    0.35384   -0.15937   -0.29787
 21 O    -0.15340    0.20871    0.10457
 22 O     0.18014    0.26858    0.18896
 23 O     0.01083   -0.00149   -0.13983
 24 O    -0.00094   -0.00462    1.20838
 25 Rh    0.00042    0.01217   -0.93833
 26 Rh    0.00002    0.00017    1.08587
 27 O    -1.23206    0.01440   -0.63330
 28 O     1.23215    0.01419   -0.63376
 29 O    -0.00072    0.01244   -0.69559
 30 O    -0.00001    0.00565    0.74652
 31 Rh   -0.00024   -0.00944   -0.01836
 32 Rh   -0.00130   -0.05405    0.28325
 33 O    -1.04474    0.00462    0.02190
 34 O     1.04718    0.00820    0.02524
 35 O    -0.00433   -0.02195   -0.32336
 36 O     0.01406    0.04920    0.02164
 37 Rh    0.00282    0.00238   -0.13086
 38 Rh    0.00532   -0.00619    0.00126
 39 O     0.02079   -0.00797   -0.02932
 40 O    -0.02912   -0.01023   -0.01975
 41 O    -0.01085    0.14462   -0.18946
 42 O     0.02271    0.02734   -0.03024
 43 Rh   -0.02578   -0.00384    0.17719
 44 Rh   -0.01510   -0.07799    1.03853
 45 O     1.80650   -0.19544   -3.13719
 46 O    -0.94051   -0.50052   -1.31633
 47 O     0.01951    0.01554   -0.09331
 48 O    -0.00030    0.02705    1.18547
 49 Rh    0.00192   -0.00112   -0.94656
 50 Rh    0.00025    0.00045    1.09723
 51 O    -1.23179   -0.01402   -0.63233
 52 O     1.23142   -0.01411   -0.63231
 53 O    -0.00060    0.00773   -0.70645
 54 O    -0.00057    0.01248    0.66597
 55 Rh    0.00014   -0.00267   -0.02594
 56 Rh    0.00054    0.04787    0.32967
 57 O    -1.05972   -0.01375    0.03792
 58 O     1.06260   -0.01510    0.04411
 59 O    -0.00492    0.05563   -0.29753
 60 O     0.00703   -0.04215   -0.04451
 61 Rh   -0.02866   -0.14614   -0.07252
 62 Rh    0.00381   -0.02636   -0.00426
 63 O     0.01299    0.00904    0.00325
 64 O    -0.01454    0.00579    0.00582
 65 O     0.00224    0.02938    0.04695
 66 O     0.01219    0.00464   -0.01365
 67 Rh    0.00808   -0.01527    0.13103
 68 Rh    0.00827   -0.04528    0.02847
 69 O     0.02241    0.04974   -0.08886
 70 O    -0.01217    0.04101   -0.06179
 71 O    -0.00005   -0.01895   -0.09512
 72 N    -2.01364    9.42930    1.10424
 73 N     0.91080   -9.01548    3.25525

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.535554    2.368499   22.959118    ( 0.0000,  0.0000,  0.0000)
  73 N      3.375707    3.640609   22.911033    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:01:07  -2.68   +inf  -453.507771    3      1      
iter:   2  11:04:54  -3.09  -2.81  -454.481062    3      1      
iter:   3  11:08:40  -3.41  -2.09  -453.520671    3      1      
iter:   4  11:12:23  -3.81  -2.83  -453.489209    3      1      
iter:   5  11:16:08  -4.09  -3.45  -453.486438    3      1      
iter:   6  11:19:52  -4.19  -3.67  -453.483608    3      1      
iter:   7  11:23:37  -4.49  -3.63  -453.485015    2      1      
iter:   8  11:27:23  -4.76  -3.80  -453.483556    2      1      
iter:   9  11:31:07  -5.06  -3.91  -453.484585    2      1      
iter:  10  11:34:52  -5.22  -3.82  -453.483886    2      1      
iter:  11  11:38:37  -5.20  -3.90  -453.483757    2      1      
iter:  12  11:42:18  -5.31  -4.16  -453.483429    2      1      
iter:  13  11:46:04  -5.64  -3.97  -453.484472    2      1      
iter:  14  11:49:48  -5.93  -4.09  -453.483805    2      1      
iter:  15  11:53:33  -6.12  -4.43  -453.484202    2      1      
iter:  16  11:57:18  -6.55  -4.34  -453.483926    2      1      
iter:  17  12:01:04  -6.95  -4.50  -453.484010    2      1      
iter:  18  12:04:44  -7.08  -4.75  -453.483873    2      1      
iter:  19  12:08:18  -7.11  -4.62  -453.484261    2      1      
iter:  20  12:11:51  -7.24  -4.37  -453.483969    2      1      
iter:  21  12:15:12  -7.44  -5.00  -453.484031    2      1      

Converged after 21 iterations.

Dipole moment: (-59.387007, -37.610565, -0.184646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +89.746404
Potential:     -245.341164
External:        +0.000000
XC:            -319.757921
Entropy (-ST):   -1.788177
Local:          +22.762737
--------------------------
Free energy:   -454.378120
Extrapolated:  -453.484031

Fermi level: -6.52937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.72836    0.19550
  0   328     -6.51391    0.10254
  0   329     -6.48277    0.08568
  0   330     -6.41322    0.05298

  1   327     -6.66620    0.35427
  1   328     -6.58659    0.28412
  1   329     -6.58067    0.27800
  1   330     -6.51011    0.20089



Forces in eV/Ang:
  0 O     0.00013   -0.02181    1.18920
  1 Rh    0.00045   -0.01220   -0.95603
  2 Rh    0.00008   -0.00080    1.09761
  3 O    -1.20264   -0.00025   -0.62916
  4 O     1.20248   -0.00013   -0.62931
  5 O     0.00066   -0.01620   -0.66568
  6 O    -0.00012   -0.01710    0.66604
  7 Rh    0.00097    0.01093   -0.04445
  8 Rh    0.00032   -0.00622    0.34440
  9 O    -1.00764    0.00776    0.03964
 10 O     1.00822    0.00620    0.04280
 11 O    -0.00586   -0.02942   -0.27499
 12 O     0.00273   -0.02497    0.05331
 13 Rh    0.00020    0.14530   -0.04273
 14 Rh    0.00312    0.02012   -0.00350
 15 O     0.02516    0.00711    0.01009
 16 O    -0.02609    0.00852    0.00734
 17 O    -0.09555   -0.17895   -0.55468
 18 O     0.00836   -0.01547   -0.00990
 19 Rh   -0.02061    0.03511    0.16283
 20 Rh    0.37033   -0.13755   -0.30148
 21 O    -0.15302    0.20738    0.10929
 22 O     0.18208    0.27578    0.18859
 23 O     0.01329   -0.00325   -0.13704
 24 O    -0.00094   -0.00453    1.20786
 25 Rh    0.00046    0.01196   -0.93797
 26 Rh   -0.00002    0.00025    1.08606
 27 O    -1.23209    0.01441   -0.63337
 28 O     1.23214    0.01419   -0.63376
 29 O    -0.00055    0.01267   -0.69527
 30 O     0.00003    0.00562    0.74669
 31 Rh   -0.00044   -0.00931   -0.01860
 32 Rh   -0.00143   -0.05430    0.28315
 33 O    -1.04473    0.00453    0.02204
 34 O     1.04714    0.00829    0.02541
 35 O    -0.00446   -0.02196   -0.32295
 36 O     0.01463    0.04737    0.01909
 37 Rh    0.00365    0.01409   -0.12397
 38 Rh    0.00512   -0.00599    0.00098
 39 O     0.02085   -0.00744   -0.02860
 40 O    -0.02720   -0.01136   -0.01987
 41 O    -0.00690    0.13610   -0.18532
 42 O     0.02267    0.02580   -0.02824
 43 Rh   -0.04166   -0.00218    0.17058
 44 Rh    0.00754   -0.10322    1.05829
 45 O     1.73944   -0.18342   -3.03866
 46 O    -0.93396   -0.49957   -1.31973
 47 O     0.02034    0.01582   -0.09085
 48 O    -0.00031    0.02706    1.18505
 49 Rh    0.00173   -0.00110   -0.94605
 50 Rh    0.00025    0.00041    1.09750
 51 O    -1.23184   -0.01400   -0.63238
 52 O     1.23150   -0.01410   -0.63231
 53 O    -0.00051    0.00732   -0.70582
 54 O    -0.00056    0.01252    0.66606
 55 Rh   -0.00002   -0.00260   -0.02608
 56 Rh    0.00070    0.04890    0.32781
 57 O    -1.05944   -0.01365    0.03806
 58 O     1.06248   -0.01510    0.04426
 59 O    -0.00518    0.05570   -0.29700
 60 O     0.00690   -0.03935   -0.04425
 61 Rh   -0.02864   -0.14258   -0.06868
 62 Rh    0.00382   -0.02653   -0.00504
 63 O     0.01261    0.00929    0.00295
 64 O    -0.01382    0.00637    0.00494
 65 O     0.00150    0.02963    0.04770
 66 O     0.01251    0.00495   -0.01330
 67 Rh    0.00488   -0.01647    0.12825
 68 Rh    0.01023   -0.04726    0.02813
 69 O     0.02175    0.04658   -0.08602
 70 O    -0.01252    0.04314   -0.06466
 71 O     0.00040   -0.01921   -0.09272
 72 N    -2.20987    9.24378    1.11564
 73 N     1.23529   -8.87661    3.00734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.535585    2.381822   22.966416    ( 0.0000,  0.0000,  0.0000)
  73 N      3.345670    3.638876   22.926090    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:31  -2.66   +inf  -453.751867    3      1      
iter:   2  12:27:15  -2.65  -2.51  -458.184252    3      1      
iter:   3  12:31:02  -3.00  -1.76  -453.761216    3      1      
iter:   4  12:34:49  -3.47  -2.54  -453.650468    3      1      
iter:   5  12:38:35  -3.91  -3.19  -453.641406    3      1      
iter:   6  12:42:20  -3.99  -3.43  -453.634517    3      1      
iter:   7  12:46:05  -4.31  -3.60  -453.637322    3      1      
iter:   8  12:49:50  -4.60  -3.52  -453.634336    2      1      
iter:   9  12:53:32  -4.86  -3.84  -453.635055    2      1      
iter:  10  12:57:15  -4.91  -3.98  -453.634202    2      1      
iter:  11  13:01:01  -5.08  -3.95  -453.634435    2      1      
iter:  12  13:04:46  -5.33  -4.06  -453.634741    2      1      
iter:  13  13:08:34  -5.71  -4.10  -453.634629    2      1      
iter:  14  13:12:18  -5.97  -4.22  -453.634051    2      1      
iter:  15  13:16:03  -6.27  -4.19  -453.634531    2      1      
iter:  16  13:19:48  -6.56  -4.52  -453.634344    2      1      
iter:  17  13:23:30  -6.82  -4.71  -453.634307    2      1      
iter:  18  13:27:07  -7.06  -4.73  -453.634361    2      1      
iter:  19  13:30:39  -7.24  -4.65  -453.634335    2      1      
iter:  20  13:34:13  -7.32  -4.63  -453.634042    2      1      
iter:  21  13:37:47  -7.57  -4.44  -453.634316    2      1      

Converged after 21 iterations.

Dipole moment: (-59.387449, -37.619417, -0.169041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.043979
Potential:     -245.658139
External:        +0.000000
XC:            -319.890942
Entropy (-ST):   -1.788984
Local:          +22.765277
--------------------------
Free energy:   -454.528808
Extrapolated:  -453.634316

Fermi level: -6.51592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.71649    0.19587
  0   328     -6.49961    0.10207
  0   329     -6.46971    0.08589
  0   330     -6.39968    0.05294

  1   327     -6.65255    0.35413
  1   328     -6.57401    0.28501
  1   329     -6.56592    0.27665
  1   330     -6.49676    0.20100



Forces in eV/Ang:
  0 O     0.00016   -0.02189    1.18836
  1 Rh    0.00041   -0.01165   -0.95604
  2 Rh    0.00009   -0.00068    1.09771
  3 O    -1.20276   -0.00020   -0.62936
  4 O     1.20261   -0.00010   -0.62948
  5 O     0.00063   -0.01612   -0.66594
  6 O    -0.00006   -0.01711    0.66599
  7 Rh    0.00105    0.01116   -0.04475
  8 Rh    0.00029   -0.00631    0.34427
  9 O    -1.00777    0.00767    0.03941
 10 O     1.00824    0.00620    0.04236
 11 O    -0.00595   -0.02939   -0.27501
 12 O     0.00202   -0.02542    0.05121
 13 Rh    0.00252    0.13087   -0.04114
 14 Rh    0.00273    0.02082   -0.00325
 15 O     0.02480    0.00711    0.00987
 16 O    -0.02492    0.00819    0.00665
 17 O    -0.09926   -0.17513   -0.51709
 18 O     0.01003   -0.01472   -0.00867
 19 Rh   -0.02158    0.03591    0.15945
 20 Rh    0.38580   -0.12682   -0.32105
 21 O    -0.15182    0.20613    0.11447
 22 O     0.18234    0.27980    0.18898
 23 O     0.01442   -0.00421   -0.13244
 24 O    -0.00094   -0.00452    1.20698
 25 Rh    0.00049    0.01164   -0.93805
 26 Rh   -0.00004    0.00004    1.08600
 27 O    -1.23222    0.01438   -0.63349
 28 O     1.23223    0.01415   -0.63381
 29 O    -0.00043    0.01284   -0.69529
 30 O     0.00007    0.00549    0.74682
 31 Rh   -0.00059   -0.00940   -0.01896
 32 Rh   -0.00144   -0.05511    0.28270
 33 O    -1.04493    0.00442    0.02175
 34 O     1.04730    0.00834    0.02517
 35 O    -0.00453   -0.02212   -0.32277
 36 O     0.01485    0.04502    0.01624
 37 Rh    0.00414    0.02539   -0.11449
 38 Rh    0.00486   -0.00637    0.00105
 39 O     0.02038   -0.00696   -0.02798
 40 O    -0.02505   -0.01232   -0.01997
 41 O    -0.00265    0.12675   -0.17733
 42 O     0.02203    0.02417   -0.02644
 43 Rh   -0.05324   -0.00084    0.16214
 44 Rh    0.01720   -0.10994    1.05280
 45 O     1.67327   -0.17273   -2.93766
 46 O    -0.92541   -0.49804   -1.32427
 47 O     0.01929    0.01552   -0.08661
 48 O    -0.00032    0.02712    1.18416
 49 Rh    0.00156   -0.00131   -0.94591
 50 Rh    0.00025    0.00050    1.09747
 51 O    -1.23198   -0.01401   -0.63262
 52 O     1.23165   -0.01411   -0.63251
 53 O    -0.00044    0.00700   -0.70537
 54 O    -0.00054    0.01265    0.66627
 55 Rh   -0.00015   -0.00281   -0.02633
 56 Rh    0.00086    0.05003    0.32532
 57 O    -1.05932   -0.01356    0.03779
 58 O     1.06248   -0.01510    0.04401
 59 O    -0.00540    0.05584   -0.29676
 60 O     0.00669   -0.03669   -0.04381
 61 Rh   -0.02808   -0.13756   -0.06384
 62 Rh    0.00382   -0.02654   -0.00561
 63 O     0.01214    0.00952    0.00232
 64 O    -0.01298    0.00690    0.00381
 65 O     0.00071    0.02997    0.04851
 66 O     0.01275    0.00502   -0.01306
 67 Rh    0.00177   -0.01795    0.12522
 68 Rh    0.01168   -0.04836    0.02774
 69 O     0.02215    0.04405   -0.08160
 70 O    -0.01369    0.04677   -0.06618
 71 O     0.00060   -0.01949   -0.08869
 72 N    -2.39398    8.94671    1.08970
 73 N     1.43035   -8.59003    2.88286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.531567    2.394165   22.973304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.316675    3.638044   22.941467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:49:53  -2.71   +inf  -453.856360    3      1      
iter:   2  13:53:37  -2.75  -2.56  -457.486157    3      1      
iter:   3  13:57:23  -3.10  -1.80  -453.845899    3      1      
iter:   4  14:01:10  -3.57  -2.66  -453.780657    3      1      
iter:   5  14:04:55  -4.01  -3.27  -453.773921    3      1      
iter:   6  14:08:38  -4.08  -3.49  -453.768550    3      1      
iter:   7  14:12:23  -4.41  -3.73  -453.770450    2      1      
iter:   8  14:16:09  -4.72  -3.61  -453.768223    2      1      
iter:   9  14:19:53  -4.98  -3.85  -453.769056    2      1      
iter:  10  14:23:38  -5.03  -4.06  -453.767948    2      1      
iter:  11  14:27:23  -5.29  -4.02  -453.768559    2      1      
iter:  12  14:31:09  -5.45  -3.98  -453.768707    2      1      
iter:  13  14:34:55  -5.81  -4.28  -453.768574    2      1      
iter:  14  14:38:39  -6.03  -4.49  -453.768262    2      1      
iter:  15  14:42:21  -6.27  -4.46  -453.768714    2      1      
iter:  16  14:45:41  -6.63  -4.36  -453.768331    2      1      
iter:  17  14:48:39  -6.87  -4.59  -453.768398    2      1      
iter:  18  14:51:34  -7.15  -4.68  -453.768357    2      1      
iter:  19  14:54:27  -7.27  -4.82  -453.768351    2      1      
iter:  20  14:57:17  -7.34  -4.92  -453.768205    2      1      
iter:  21  15:00:07  -7.68  -4.71  -453.768446    2      1      

Converged after 21 iterations.

Dipole moment: (-59.387926, -37.627232, -0.155720) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +90.318658
Potential:     -245.960725
External:        +0.000000
XC:            -319.999374
Entropy (-ST):   -1.789371
Local:          +22.767680
--------------------------
Free energy:   -454.663131
Extrapolated:  -453.768446

Fermi level: -6.50460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.70620    0.19610
  0   328     -6.48759    0.10168
  0   329     -6.45867    0.08603
  0   330     -6.38827    0.05290

  1   327     -6.64098    0.35395
  1   328     -6.56343    0.28576
  1   329     -6.55343    0.27542
  1   330     -6.48554    0.20110



Forces in eV/Ang:
  0 O     0.00018   -0.02196    1.18800
  1 Rh    0.00038   -0.01151   -0.95643
  2 Rh    0.00011   -0.00064    1.09712
  3 O    -1.20255   -0.00020   -0.62945
  4 O     1.20242   -0.00012   -0.62954
  5 O     0.00060   -0.01603   -0.66575
  6 O    -0.00005   -0.01709    0.66521
  7 Rh    0.00111    0.01092   -0.04532
  8 Rh    0.00030   -0.00651    0.34389
  9 O    -1.00766    0.00759    0.03921
 10 O     1.00805    0.00618    0.04199
 11 O    -0.00604   -0.02937   -0.27519
 12 O     0.00140   -0.02591    0.04892
 13 Rh    0.00434    0.11804   -0.04036
 14 Rh    0.00237    0.02122   -0.00329
 15 O     0.02452    0.00705    0.00996
 16 O    -0.02402    0.00793    0.00652
 17 O    -0.10008   -0.17244   -0.48222
 18 O     0.01094   -0.01380   -0.00733
 19 Rh   -0.02156    0.03575    0.15325
 20 Rh    0.39285   -0.10782   -0.33716
 21 O    -0.15025    0.20489    0.11676
 22 O     0.18188    0.28203    0.18730
 23 O     0.01578   -0.00506   -0.13045
 24 O    -0.00093   -0.00441    1.20668
 25 Rh    0.00053    0.01157   -0.93851
 26 Rh   -0.00006    0.00012    1.08538
 27 O    -1.23201    0.01441   -0.63355
 28 O     1.23198    0.01417   -0.63383
 29 O    -0.00036    0.01310   -0.69480
 30 O     0.00007    0.00550    0.74608
 31 Rh   -0.00070   -0.00915   -0.01965
 32 Rh   -0.00132   -0.05540    0.28186
 33 O    -1.04490    0.00440    0.02155
 34 O     1.04720    0.00845    0.02502
 35 O    -0.00457   -0.02208   -0.32283
 36 O     0.01476    0.04266    0.01377
 37 Rh    0.00415    0.03627   -0.10645
 38 Rh    0.00465   -0.00634    0.00083
 39 O     0.01985   -0.00638   -0.02693
 40 O    -0.02327   -0.01308   -0.01949
 41 O     0.00309    0.11604   -0.16947
 42 O     0.02115    0.02248   -0.02449
 43 Rh   -0.05876   -0.00048    0.15336
 44 Rh    0.01577   -0.10721    1.03690
 45 O     1.60265   -0.16546   -2.82408
 46 O    -0.91903   -0.49190   -1.33258
 47 O     0.02030    0.01553   -0.08511
 48 O    -0.00031    0.02708    1.18389
 49 Rh    0.00142   -0.00140   -0.94615
 50 Rh    0.00025    0.00040    1.09689
 51 O    -1.23180   -0.01403   -0.63268
 52 O     1.23148   -0.01414   -0.63254
 53 O    -0.00040    0.00664   -0.70455
 54 O    -0.00054    0.01261    0.66551
 55 Rh   -0.00024   -0.00286   -0.02691
 56 Rh    0.00098    0.05060    0.32281
 57 O    -1.05905   -0.01354    0.03766
 58 O     1.06227   -0.01514    0.04388
 59 O    -0.00554    0.05580   -0.29680
 60 O     0.00635   -0.03456   -0.04341
 61 Rh   -0.02682   -0.13282   -0.05993
 62 Rh    0.00385   -0.02675   -0.00654
 63 O     0.01177    0.00970    0.00217
 64 O    -0.01230    0.00738    0.00332
 65 O     0.00010    0.03024    0.04881
 66 O     0.01269    0.00509   -0.01236
 67 Rh    0.00013   -0.01854    0.11970
 68 Rh    0.01252   -0.04962    0.02462
 69 O     0.02241    0.04259   -0.07999
 70 O    -0.01484    0.04911   -0.06894
 71 O     0.00089   -0.01990   -0.08752
 72 N    -2.54676    8.72647    1.12060
 73 N     1.58473   -8.40972    2.71624

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O      N  Rh            
           Rh   ON    O           
        O   O     Rh              
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.527092    2.407729   22.980540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288261    3.635479   22.955047    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.476845    0.000000    0.000000    36     0.1799
  2. axis:    yes   -0.000000    9.496650    0.000000    52     0.1826
  3. axis:    no     0.000000    0.000000   32.953689   184     0.1791

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1805

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:07:13  -2.67   +inf  -454.257423    3      1      
iter:   2  15:10:38  -2.22  -2.27  -468.167761    3      1      
iter:   3  15:14:02  -2.63  -1.53  -454.362777    3      1      
iter:   4  15:17:25  -3.10  -2.29  -453.944657    3      1      
iter:   5  15:20:49  -3.74  -3.04  -453.934519    3      1      
iter:   6  15:24:12  -3.80  -3.12  -453.918018    2      1      
iter:   7  15:27:36  -4.18  -3.38  -453.920127    3      1      
iter:   8  15:31:01  -4.42  -3.42  -453.915405    2      1      
iter:   9  15:34:25  -4.83  -3.84  -453.916331    2      1      
iter:  10  15:37:50  -5.10  -3.65  -453.914544    2      1      
iter:  11  15:41:15  -5.29  -3.89  -453.915855    2      1      
iter:  12  15:44:41  -5.25  -3.88  -453.914143    2      1      
iter:  13  15:48:07  -5.33  -4.00  -453.915065    2      1      
iter:  14  15:51:32  -5.55  -4.14  -453.914001    2      1      
iter:  15  15:54:55  -5.89  -4.03  -453.914616    2      1      
iter:  16  15:58:19  -6.28  -4.20  -453.914372    2      1      
iter:  17  16:01:43  -6.65  -4.54  -453.914578    2      1      
iter:  18  16:05:04  -7.12  -4.59  -453.914378    2      1      
iter:  19  16:08:20  -7.13  -4.63  -453.914608    2      1      
iter:  20  16:11:37  -7.25  -4.61  -453.914256    2      1      
