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

User:   hao@node035.cluster
Date:   Fri Dec  3 20:20:23 2021
Arch:   x86_64
Pid:    34558
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: -3226499.794934

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: 89.94 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 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: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 403
Bands to converge: occupied states only
Number of valence electrons: 664

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
            O                     
                   O              
          O         Rh            
           Rh   O Rh  O           
        O           O             
         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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.913162    4.584607   25.156309    ( 0.0000,  0.0000,  0.0000)
  73 O      3.595306    5.144111   23.023554    ( 0.0000,  0.0000,  0.0000)
  74 N      3.174651    3.889794   26.016067    ( 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  20:25:20  +0.78   +inf  -584.091923    3      1      
iter:   2  20:29:05  -0.13  -1.03  -537.872379    36     1      
iter:   3  20:32:50  +0.64  -1.09  -1147.872069    35     1      
iter:   4  20:36:35  -0.24  -0.80  -613.460342    36     1      
iter:   5  20:40:21  -0.40  -1.12  -480.680781    39     1      
iter:   6  20:44:07  -1.07  -1.36  -465.226700    3      1      
iter:   7  20:47:42  -0.80  -1.46  -472.725768    3      1      
iter:   8  20:51:16  -1.31  -1.37  -465.976982    4      1      
iter:   9  20:55:05  -1.76  -1.47  -463.867690    36     1      
iter:  10  20:58:54  -1.83  -1.48  -463.069444    3      1      
iter:  11  21:02:43  -1.73  -1.51  -460.848442    36     1      
iter:  12  21:06:34  -1.98  -1.60  -460.545023    3      1      
iter:  13  21:10:24  -1.96  -1.66  -461.843057    3      1      
iter:  14  21:14:13  -1.92  -1.68  -461.569164    37     1      
iter:  15  21:18:02  -1.85  -1.86  -464.083376    37     1      
iter:  16  21:21:50  -1.80  -1.71  -464.859440    36     1      
iter:  17  21:25:38  -2.42  -1.71  -464.310433    3      1      
iter:  18  21:29:23  -2.60  -1.74  -461.862412    3      1      
iter:  19  21:33:12  -2.59  -1.92  -460.566351    2      1      
iter:  20  21:37:00  -2.70  -2.23  -460.245953    3      1      
iter:  21  21:40:48  -3.05  -2.43  -460.243486    3      1      
iter:  22  21:44:36  -3.31  -2.43  -460.231795    3      1      
iter:  23  21:48:22  -3.41  -2.53  -460.241318    3      1      
iter:  24  21:51:59  -3.35  -2.53  -460.238384    3      1      
iter:  25  21:55:45  -3.52  -2.70  -460.283185    3      1      
iter:  26  21:59:31  -3.54  -2.57  -460.231235    3      1      
iter:  27  22:03:20  -3.70  -2.88  -460.242023    3      1      
iter:  28  22:07:08  -3.89  -2.93  -460.230655    3      1      
iter:  29  22:10:50  -4.06  -3.09  -460.230626    2      1      
iter:  30  22:14:27  -4.32  -3.33  -460.229649    2      1      
iter:  31  22:18:03  -4.59  -3.40  -460.229772    2      1      
iter:  32  22:21:40  -4.71  -3.40  -460.229009    3      1      
iter:  33  22:25:12  -4.81  -3.48  -460.232046    3      1      
iter:  34  22:28:51  -5.01  -3.42  -460.229541    2      1      
iter:  35  22:32:31  -5.10  -3.68  -460.229360    2      1      
iter:  36  22:36:11  -5.28  -3.71  -460.230454    2      1      
iter:  37  22:39:43  -5.43  -3.73  -460.230002    2      1      
iter:  38  22:43:16  -5.62  -3.93  -460.229826    2      1      
iter:  39  22:46:50  -5.75  -3.94  -460.229900    2      1      
iter:  40  22:50:31  -5.90  -3.98  -460.229940    2      1      
iter:  41  22:54:11  -5.91  -4.07  -460.229639    2      1      
iter:  42  22:57:50  -6.18  -4.12  -460.229860    2      1      
iter:  43  23:01:25  -6.23  -4.30  -460.229854    2      1      
iter:  44  23:05:03  -6.37  -4.47  -460.229692    2      1      
iter:  45  23:08:37  -6.55  -4.48  -460.229768    2      1      
iter:  46  23:12:12  -6.68  -4.61  -460.229882    2      1      
iter:  47  23:15:45  -6.93  -4.60  -460.229810    2      1      
iter:  48  23:19:21  -7.03  -4.80  -460.229791    2      1      
iter:  49  23:22:57  -7.15  -4.87  -460.229899    2      1      
iter:  50  23:26:33  -7.27  -4.81  -460.229867    2      1      
iter:  51  23:30:10  -7.34  -4.93  -460.229856    2      1      
iter:  52  23:33:38  -7.55  -5.26  -460.229875    2      1      

Converged after 52 iterations.

Dipole moment: (-93.914011, -51.902249, -0.314946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +91.962686
Potential:     -251.895703
External:        +0.000000
XC:            -322.681129
Entropy (-ST):   -1.869605
Local:          +23.319074
--------------------------
Free energy:   -461.164677
Extrapolated:  -460.229875

Fermi level: -6.64220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.71387    0.14931
  0   331     -6.67637    0.12991
  0   332     -6.63976    0.10976
  0   333     -6.58618    0.08078

  1   330     -6.72019    0.30474
  1   331     -6.70722    0.29203
  1   332     -6.67596    0.25938
  1   333     -6.56949    0.14482



Forces in eV/Ang:
  0 O    -0.00248   -0.02531    1.18775
  1 Rh    0.01135    0.01252   -0.96349
  2 Rh   -0.00612    0.00018    1.09967
  3 O    -1.20666    0.00100   -0.62868
  4 O     1.20362    0.00098   -0.63028
  5 O    -0.01987   -0.02271   -0.71227
  6 O     0.00617   -0.01056    0.66612
  7 Rh    0.01050   -0.03191   -0.05066
  8 Rh    0.05370    0.01431    0.18204
  9 O    -1.00484    0.00370    0.00584
 10 O     1.02582    0.00520    0.07110
 11 O     0.02797   -0.04948   -0.30400
 12 O    -0.04012   -0.09083    0.23217
 13 Rh    0.06917   -0.31469    0.05845
 14 Rh   -0.04147    0.26668   -0.03112
 15 O    -0.10244   -0.04962   -0.04503
 16 O     0.01551   -0.07641   -0.05967
 17 O     0.00081    0.15492   -0.08412
 18 O    -0.01118    0.02562   -0.01556
 19 Rh    0.24706   -0.15028    0.05166
 20 Rh   -0.12880   -0.16416   -0.08488
 21 O     0.09732    0.13630    0.06272
 22 O     0.05254   -0.15375   -0.04708
 23 O    -0.05755    0.12540   -0.05436
 24 O    -0.00121   -0.00066    1.21168
 25 Rh    0.00856   -0.01694   -0.94942
 26 Rh   -0.00654   -0.00100    1.08292
 27 O    -1.23407    0.01467   -0.63335
 28 O     1.23170    0.01511   -0.63511
 29 O    -0.01722   -0.00122   -0.64360
 30 O     0.00680   -0.00110    0.74550
 31 Rh    0.02117    0.02391   -0.02969
 32 Rh    0.05214    0.00444    0.18105
 33 O    -1.03200    0.02430   -0.02009
 34 O     1.05035    0.01548    0.03820
 35 O     0.00625    0.02248   -0.29189
 36 O     0.05530    0.16722    0.08948
 37 Rh    0.11225    0.05355    0.08630
 38 Rh    0.00966   -0.04833   -0.14624
 39 O    -0.03642    0.08968    0.07518
 40 O    -0.03612    0.26603   -0.10925
 41 O    -0.15219   -0.08579    0.09733
 42 O     0.01914    0.15126   -0.07502
 43 Rh   -0.05077   -0.05996   -0.02015
 44 Rh    0.15259    0.73174    0.51326
 45 O     0.02915   -0.26738    0.37319
 46 O     0.12149    0.29264    0.64296
 47 O     0.09090   -0.09616    0.09512
 48 O    -0.00187    0.01815    1.18923
 49 Rh    0.00978    0.02015   -0.94882
 50 Rh   -0.00605   -0.00100    1.10020
 51 O    -1.23471   -0.01456   -0.63288
 52 O     1.23270   -0.01472   -0.63525
 53 O    -0.01915   -0.01793   -0.70495
 54 O     0.00659    0.02101    0.66532
 55 Rh    0.01886   -0.01902   -0.01182
 56 Rh    0.05338    0.08691    0.37613
 57 O    -1.04518   -0.00337    0.00805
 58 O     1.05943   -0.00029    0.06282
 59 O     0.02979    0.09459   -0.26451
 60 O     0.00034   -0.18856   -0.14879
 61 Rh   -0.00588    0.06055   -0.05284
 62 Rh   -0.01564   -0.23521   -0.13788
 63 O    -0.00251    0.05592   -0.00898
 64 O    -0.04090   -0.06830   -0.01483
 65 O     0.00209   -0.02683    0.05713
 66 O    -0.02113   -0.10111   -0.11282
 67 Rh   -0.25848    0.05211    0.03381
 68 Rh   -0.09051   -0.14046    0.12619
 69 O     0.54301    0.79060   -0.65164
 70 O    -0.10234   -0.08974    0.04252
 71 O    -0.01237   -0.04956    0.18093
 72 N     0.47243   -2.37334    3.55215
 73 O    -0.32288   -1.01997   -1.61204
 74 N    -0.73997    2.13742   -2.80580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
            O                     
                   O              
          O         Rh            
           Rh   O Rh  O           
        O           O             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O                 
            O    Rh   O           
        RhO         Oh            
          ORh  Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.926656    4.583054   25.180556    ( 0.0000,  0.0000,  0.0000)
  73 O      3.593597    5.143244   23.030620    ( 0.0000,  0.0000,  0.0000)
  74 N      3.166328    3.897099   25.977631    ( 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  23:44:50  -1.89   +inf  -467.586778    36     1      
iter:   2  23:48:30  -0.93  -1.65  -630.431654    38     1      
iter:   3  23:52:06  -1.27  -1.09  -476.189984    38     1      
iter:   4  23:55:45  -2.02  -1.55  -461.296676    37     1      
iter:   5  23:59:23  -2.54  -2.15  -460.621663    3      1      
iter:   6  00:02:57  -3.12  -2.48  -460.638148    3      1      
iter:   7  00:06:25  -3.04  -2.39  -460.406637    3      1      
iter:   8  00:10:00  -3.37  -2.65  -460.388100    3      1      
iter:   9  00:13:33  -3.74  -2.59  -460.377966    3      1      
iter:  10  00:17:07  -3.81  -2.69  -460.296428    3      1      
iter:  11  00:20:36  -3.49  -2.90  -460.264312    3      1      
iter:  12  00:24:04  -3.72  -2.99  -460.248198    3      1      
iter:  13  00:27:41  -4.16  -3.34  -460.243883    3      1      
iter:  14  00:31:20  -4.40  -3.29  -460.242200    3      1      
iter:  15  00:34:58  -4.56  -3.28  -460.244554    3      1      
iter:  16  00:38:36  -4.47  -2.95  -460.235787    3      1      
iter:  17  00:42:15  -4.39  -3.44  -460.234305    3      1      
iter:  18  00:45:53  -4.87  -3.38  -460.233220    3      1      
iter:  19  00:49:31  -4.80  -3.23  -460.231747    3      1      
iter:  20  00:53:06  -4.97  -3.50  -460.230782    3      1      
iter:  21  00:56:44  -5.35  -3.54  -460.231257    3      1      
iter:  22  01:00:23  -5.80  -3.77  -460.230884    2      1      
iter:  23  01:03:57  -5.80  -3.57  -460.231247    3      1      
iter:  24  01:07:19  -6.14  -3.88  -460.230933    2      1      
iter:  25  01:10:44  -6.45  -3.62  -460.231147    2      1      
iter:  26  01:14:09  -6.82  -3.74  -460.231047    2      1      
iter:  27  01:17:32  -6.59  -3.69  -460.230974    3      1      
iter:  28  01:20:55  -6.06  -3.79  -460.231015    3      1      
iter:  29  01:24:18  -5.96  -3.80  -460.231519    2      1      
iter:  30  01:27:43  -6.08  -3.98  -460.231325    2      1      
iter:  31  01:31:09  -6.44  -4.14  -460.231297    2      1      
iter:  32  01:34:34  -6.24  -4.18  -460.232066    2      1      
iter:  33  01:37:56  -6.61  -3.98  -460.231492    2      1      
iter:  34  01:41:19  -6.48  -4.08  -460.231184    2      1      
iter:  35  01:44:44  -6.14  -3.98  -460.231429    3      1      
iter:  36  01:48:10  -6.57  -4.42  -460.231849    2      1      
iter:  37  01:51:30  -6.33  -4.22  -460.231572    2      1      
iter:  38  01:54:50  -6.50  -4.47  -460.231569    2      1      
iter:  39  01:58:11  -6.84  -4.58  -460.231691    2      1      
iter:  40  02:01:34  -6.82  -4.11  -460.231280    2      1      
iter:  41  02:04:57  -7.08  -4.26  -460.231417    2      1      
iter:  42  02:08:20  -7.56  -4.78  -460.231603    2      1      

Converged after 42 iterations.

Dipole moment: (-93.914962, -51.900798, -0.311300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +101.019404
Potential:     -259.155134
External:        +0.000000
XC:            -324.492665
Entropy (-ST):   -1.869643
Local:          +23.331614
--------------------------
Free energy:   -461.166424
Extrapolated:  -460.231603

Fermi level: -6.63912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.71055    0.14919
  0   331     -6.67363    0.13010
  0   332     -6.63722    0.11006
  0   333     -6.58335    0.08091

  1   330     -6.71686    0.30450
  1   331     -6.70396    0.29185
  1   332     -6.67293    0.25944
  1   333     -6.56633    0.14474



Forces in eV/Ang:
  0 O    -0.00248   -0.02529    1.18999
  1 Rh    0.01136    0.01249   -0.95984
  2 Rh   -0.00610    0.00023    1.10278
  3 O    -1.20723    0.00100   -0.62368
  4 O     1.20418    0.00097   -0.62532
  5 O    -0.01980   -0.02260   -0.71238
  6 O     0.00611   -0.01048    0.66325
  7 Rh    0.01045   -0.03189   -0.05223
  8 Rh    0.05366    0.01426    0.18175
  9 O    -1.00479    0.00368    0.00553
 10 O     1.02576    0.00518    0.07073
 11 O     0.02806   -0.04940   -0.30384
 12 O    -0.03992   -0.09099    0.23174
 13 Rh    0.06926   -0.31462    0.05882
 14 Rh   -0.04146    0.26667   -0.03138
 15 O    -0.10179   -0.04963   -0.04476
 16 O     0.01487   -0.07646   -0.05967
 17 O     0.00101    0.15545   -0.08083
 18 O    -0.01113    0.02588   -0.01788
 19 Rh    0.24718   -0.15183    0.04277
 20 Rh   -0.12960   -0.16199   -0.08829
 21 O     0.10072    0.13668    0.05312
 22 O     0.04906   -0.15411   -0.05661
 23 O    -0.05816    0.12625   -0.05649
 24 O    -0.00122   -0.00066    1.21394
 25 Rh    0.00859   -0.01688   -0.94576
 26 Rh   -0.00652   -0.00100    1.08601
 27 O    -1.23468    0.01470   -0.62831
 28 O     1.23230    0.01514   -0.63013
 29 O    -0.01719   -0.00122   -0.64361
 30 O     0.00676   -0.00111    0.74260
 31 Rh    0.02113    0.02398   -0.03121
 32 Rh    0.05210    0.00442    0.18076
 33 O    -1.03190    0.02434   -0.02035
 34 O     1.05027    0.01551    0.03787
 35 O     0.00637    0.02246   -0.29186
 36 O     0.05544    0.16726    0.08918
 37 Rh    0.11096    0.05444    0.08717
 38 Rh    0.00972   -0.04839   -0.14658
 39 O    -0.03571    0.08962    0.07547
 40 O    -0.03668    0.26610   -0.10948
 41 O    -0.15221   -0.08739    0.09281
 42 O     0.01903    0.15093   -0.07730
 43 Rh   -0.05003   -0.06041   -0.02510
 44 Rh    0.17190    0.76327    0.62081
 45 O     0.03359   -0.26564    0.36595
 46 O     0.11513    0.28743    0.63536
 47 O     0.09014   -0.09710    0.09175
 48 O    -0.00188    0.01812    1.19149
 49 Rh    0.00977    0.02010   -0.94515
 50 Rh   -0.00603   -0.00105    1.10330
 51 O    -1.23532   -0.01458   -0.62784
 52 O     1.23330   -0.01474   -0.63025
 53 O    -0.01912   -0.01797   -0.70505
 54 O     0.00655    0.02094    0.66244
 55 Rh    0.01875   -0.01910   -0.01337
 56 Rh    0.05347    0.08688    0.37593
 57 O    -1.04505   -0.00339    0.00782
 58 O     1.05936   -0.00030    0.06252
 59 O     0.02988    0.09452   -0.26436
 60 O     0.00013   -0.18870   -0.14891
 61 Rh   -0.00654    0.06017   -0.05198
 62 Rh   -0.01572   -0.23507   -0.13821
 63 O    -0.00178    0.05601   -0.00880
 64 O    -0.04151   -0.06839   -0.01477
 65 O     0.00244   -0.02743    0.05992
 66 O    -0.02129   -0.10139   -0.11498
 67 Rh   -0.25735    0.05410    0.02869
 68 Rh   -0.09111   -0.14284    0.12590
 69 O     0.53720    0.77867   -0.64931
 70 O    -0.10210   -0.09216    0.03682
 71 O    -0.01244   -0.04939    0.17540
 72 N    -1.31649    2.60097   -2.30540
 73 O    -0.33243   -1.03164   -1.75095
 74 N     0.99671   -2.81852    3.13064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
            O                     
                   O              
          O         Rh            
           Rh   O Rh  O           
        O           O             
         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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.921132    4.594629   25.177406    ( 0.0000,  0.0000,  0.0000)
  73 O      3.590330    5.133821   23.016230    ( 0.0000,  0.0000,  0.0000)
  74 N      3.169895    3.884374   25.985842    ( 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  02:16:19  -2.49   +inf  -460.634885    37     1      
iter:   2  02:19:56  -2.66  -2.42  -463.603266    35     1      
iter:   3  02:23:33  -2.86  -1.80  -461.168560    3      1      
iter:   4  02:27:05  -3.42  -2.09  -460.401528    3      1      
iter:   5  02:30:40  -3.95  -3.09  -460.384921    3      1      
iter:   6  02:34:19  -4.25  -3.00  -460.367986    3      1      
iter:   7  02:37:55  -4.14  -3.26  -460.375272    3      1      
iter:   8  02:41:29  -4.93  -2.75  -460.371905    3      1      
iter:   9  02:45:00  -4.65  -2.79  -460.358665    3      1      
iter:  10  02:48:31  -4.44  -2.86  -460.370388    3      1      
iter:  11  02:52:03  -4.18  -2.71  -460.335715    3      1      
iter:  12  02:55:34  -3.96  -2.99  -460.327768    3      1      
iter:  13  02:59:05  -4.85  -3.48  -460.327980    2      1      
iter:  14  03:02:38  -4.73  -3.25  -460.325093    3      1      
iter:  15  03:06:09  -4.59  -3.38  -460.325182    3      1      
iter:  16  03:09:41  -5.25  -3.67  -460.324776    3      1      
iter:  17  03:13:10  -5.42  -3.43  -460.323968    2      1      
iter:  18  03:16:39  -5.31  -3.48  -460.323137    3      1      
iter:  19  03:20:08  -5.48  -3.92  -460.324067    2      1      
iter:  20  03:23:38  -5.56  -3.71  -460.322697    2      1      
iter:  21  03:27:08  -5.89  -4.17  -460.322603    2      1      
iter:  22  03:30:31  -6.29  -4.24  -460.322408    2      1      
iter:  23  03:33:55  -6.70  -4.38  -460.322374    2      1      
iter:  24  03:37:18  -7.05  -4.39  -460.322479    2      1      
iter:  25  03:40:41  -7.06  -4.55  -460.322397    2      1      
iter:  26  03:44:03  -7.21  -4.55  -460.322376    2      1      
iter:  27  03:47:15  -7.23  -4.45  -460.322543    2      1      
iter:  28  03:50:35  -7.68  -4.71  -460.322499    2      1      

Converged after 28 iterations.

Dipole moment: (-93.912996, -51.899481, -0.310431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.174476
Potential:     -256.116255
External:        +0.000000
XC:            -323.761753
Entropy (-ST):   -1.868601
Local:          +23.315333
--------------------------
Free energy:   -461.256799
Extrapolated:  -460.322499

Fermi level: -6.63867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.70864    0.14847
  0   331     -6.67317    0.13009
  0   332     -6.63654    0.10992
  0   333     -6.58315    0.08103

  1   330     -6.71644    0.30452
  1   331     -6.70348    0.29181
  1   332     -6.67297    0.25996
  1   333     -6.56501    0.14388



Forces in eV/Ang:
  0 O    -0.00248   -0.02540    1.18857
  1 Rh    0.01135    0.01246   -0.96196
  2 Rh   -0.00613    0.00007    1.09881
  3 O    -1.20685    0.00100   -0.62794
  4 O     1.20381    0.00097   -0.62952
  5 O    -0.01992   -0.02262   -0.71210
  6 O     0.00607   -0.01056    0.66556
  7 Rh    0.01054   -0.03191   -0.05066
  8 Rh    0.05363    0.01396    0.18249
  9 O    -1.00505    0.00368    0.00637
 10 O     1.02601    0.00518    0.07170
 11 O     0.02816   -0.04952   -0.30333
 12 O    -0.04000   -0.09166    0.23362
 13 Rh    0.06923   -0.31478    0.05752
 14 Rh   -0.04157    0.26661   -0.03228
 15 O    -0.10199   -0.04966   -0.04518
 16 O     0.01509   -0.07640   -0.05998
 17 O     0.00130    0.15607   -0.08230
 18 O    -0.01127    0.02589   -0.01579
 19 Rh    0.24724   -0.15024    0.04954
 20 Rh   -0.12955   -0.17101   -0.08250
 21 O     0.09775    0.13711    0.06298
 22 O     0.05145   -0.15379   -0.04687
 23 O    -0.05777    0.12520   -0.05816
 24 O    -0.00122   -0.00067    1.21236
 25 Rh    0.00860   -0.01711   -0.94780
 26 Rh   -0.00654   -0.00099    1.08203
 27 O    -1.23429    0.01468   -0.63266
 28 O     1.23192    0.01512   -0.63443
 29 O    -0.01723   -0.00120   -0.64316
 30 O     0.00667   -0.00109    0.74500
 31 Rh    0.02121    0.02384   -0.02961
 32 Rh    0.05221    0.00443    0.18190
 33 O    -1.03210    0.02429   -0.01959
 34 O     1.05045    0.01547    0.03880
 35 O     0.00642    0.02249   -0.29115
 36 O     0.05521    0.16734    0.08889
 37 Rh    0.11126    0.05758    0.08478
 38 Rh    0.00954   -0.04819   -0.14708
 39 O    -0.03610    0.08967    0.07492
 40 O    -0.03652    0.26609   -0.10947
 41 O    -0.15072   -0.08403    0.09171
 42 O     0.01896    0.15180   -0.07602
 43 Rh   -0.04958   -0.05695   -0.02404
 44 Rh    0.13488    0.69347    0.38904
 45 O     0.02986   -0.26570    0.36372
 46 O     0.12300    0.29610    0.63611
 47 O     0.08972   -0.09708    0.09227
 48 O    -0.00188    0.01823    1.19007
 49 Rh    0.00976    0.02037   -0.94721
 50 Rh   -0.00605   -0.00090    1.09934
 51 O    -1.23491   -0.01456   -0.63220
 52 O     1.23290   -0.01472   -0.63454
 53 O    -0.01916   -0.01801   -0.70485
 54 O     0.00648    0.02101    0.66473
 55 Rh    0.01875   -0.01894   -0.01177
 56 Rh    0.05350    0.08726    0.37674
 57 O    -1.04521   -0.00337    0.00857
 58 O     1.05953   -0.00026    0.06345
 59 O     0.02998    0.09463   -0.26392
 60 O    -0.00001   -0.18742   -0.14749
 61 Rh   -0.00545    0.05592   -0.05464
 62 Rh   -0.01571   -0.23528   -0.13889
 63 O    -0.00216    0.05595   -0.00873
 64 O    -0.04118   -0.06846   -0.01500
 65 O     0.00225   -0.02791    0.05926
 66 O    -0.02126   -0.10241   -0.11282
 67 Rh   -0.25800    0.05101    0.02769
 68 Rh   -0.08992   -0.13167    0.12338
 69 O     0.53677    0.78272   -0.65089
 70 O    -0.10029   -0.09275    0.03923
 71 O    -0.01250   -0.04957    0.17721
 72 N    -0.40901    0.06465    0.61326
 73 O    -0.32446   -0.97608   -1.45660
 74 N     0.13679   -0.27790    0.17277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
            O                     
                   O              
          O         Rh            
           Rh   O Rh  O           
        O           O             
         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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.917555    4.610673   25.182326    ( 0.0000,  0.0000,  0.0000)
  73 O      3.584436    5.118687   22.998784    ( 0.0000,  0.0000,  0.0000)
  74 N      3.172483    3.868938   25.984035    ( 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  04:06:41  -2.48   +inf  -460.515240    37     1      
iter:   2  04:10:12  -2.87  -2.59  -462.722304    3      1      
iter:   3  04:13:44  -3.16  -1.85  -460.432611    3      1      
iter:   4  04:17:21  -3.60  -2.70  -460.415643    3      1      
iter:   5  04:20:56  -4.01  -2.77  -460.379312    3      1      
iter:   6  04:24:33  -4.30  -3.25  -460.372875    3      1      
iter:   7  04:28:09  -4.27  -3.03  -460.365255    3      1      
iter:   8  04:31:42  -4.34  -3.03  -460.358546    3      1      
iter:   9  04:35:14  -4.26  -3.34  -460.351566    3      1      
iter:  10  04:38:45  -4.85  -3.60  -460.353204    2      1      
iter:  11  04:42:07  -5.42  -3.72  -460.351998    2      1      
iter:  12  04:45:29  -4.99  -3.65  -460.352238    3      1      
iter:  13  04:48:51  -5.29  -3.76  -460.352743    2      1      
iter:  14  04:52:19  -5.72  -3.86  -460.352950    2      1      
iter:  15  04:55:54  -5.83  -3.69  -460.351721    2      1      
iter:  16  04:59:28  -5.76  -3.89  -460.352004    3      1      
iter:  17  05:03:00  -5.86  -4.20  -460.351882    3      1      
iter:  18  05:06:31  -6.40  -4.27  -460.351590    2      1      
iter:  19  05:10:07  -6.53  -4.24  -460.351944    2      1      
iter:  20  05:13:42  -6.64  -4.37  -460.352139    2      1      
iter:  21  05:17:15  -7.11  -4.19  -460.351858    2      1      
iter:  22  05:20:47  -7.10  -4.61  -460.351909    2      1      
iter:  23  05:24:20  -7.11  -4.64  -460.351947    2      1      
iter:  24  05:27:47  -7.18  -4.56  -460.351743    2      1      
iter:  25  05:31:09  -7.20  -4.79  -460.351906    2      1      
iter:  26  05:34:30  -7.49  -4.74  -460.351876    2      1      

Converged after 26 iterations.

Dipole moment: (-93.910476, -51.896527, -0.313502) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +95.473782
Potential:     -254.780737
External:        +0.000000
XC:            -323.420211
Entropy (-ST):   -1.866714
Local:          +23.308647
--------------------------
Free energy:   -461.285233
Extrapolated:  -460.351876

Fermi level: -6.64143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.70955    0.14756
  0   331     -6.67642    0.13035
  0   332     -6.63951    0.11005
  0   333     -6.58632    0.08124

  1   330     -6.71897    0.30431
  1   331     -6.70608    0.29165
  1   332     -6.67637    0.26065
  1   333     -6.56690    0.14305



Forces in eV/Ang:
  0 O    -0.00247   -0.02533    1.18907
  1 Rh    0.01136    0.01245   -0.96284
  2 Rh   -0.00611    0.00019    1.09864
  3 O    -1.20638    0.00100   -0.62729
  4 O     1.20334    0.00096   -0.62895
  5 O    -0.01989   -0.02244   -0.71195
  6 O     0.00626   -0.01041    0.66458
  7 Rh    0.01061   -0.03190   -0.05125
  8 Rh    0.05346    0.01386    0.18126
  9 O    -1.00484    0.00365    0.00581
 10 O     1.02577    0.00517    0.07097
 11 O     0.02803   -0.04950   -0.30425
 12 O    -0.03971   -0.09253    0.23499
 13 Rh    0.06922   -0.31501    0.05651
 14 Rh   -0.04173    0.26638   -0.03208
 15 O    -0.10203   -0.04959   -0.04515
 16 O     0.01510   -0.07642   -0.06005
 17 O     0.00158    0.15729   -0.08082
 18 O    -0.01123    0.02633   -0.01515
 19 Rh    0.24824   -0.14922    0.04494
 20 Rh   -0.13037   -0.18473   -0.08581
 21 O     0.09682    0.13804    0.06251
 22 O     0.05100   -0.15358   -0.04726
 23 O    -0.05847    0.12485   -0.05850
 24 O    -0.00123   -0.00071    1.21291
 25 Rh    0.00864   -0.01706   -0.94868
 26 Rh   -0.00652   -0.00100    1.08181
 27 O    -1.23383    0.01472   -0.63200
 28 O     1.23147    0.01516   -0.63385
 29 O    -0.01724   -0.00121   -0.64281
 30 O     0.00689   -0.00114    0.74371
 31 Rh    0.02128    0.02395   -0.03023
 32 Rh    0.05224    0.00430    0.18119
 33 O    -1.03177    0.02428   -0.02021
 34 O     1.05008    0.01545    0.03799
 35 O     0.00636    0.02247   -0.29213
 36 O     0.05522    0.16741    0.08722
 37 Rh    0.11047    0.06262    0.08196
 38 Rh    0.00960   -0.04824   -0.14747
 39 O    -0.03660    0.08959    0.07480
 40 O    -0.03585    0.26600   -0.11019
 41 O    -0.15390   -0.08104    0.08850
 42 O     0.01915    0.15219   -0.07638
 43 Rh   -0.04908   -0.05427   -0.02839
 44 Rh    0.08282    0.59761    0.03759
 45 O     0.02895   -0.26592    0.34916
 46 O     0.12821    0.30186    0.62622
 47 O     0.08874   -0.09837    0.09352
 48 O    -0.00188    0.01820    1.19055
 49 Rh    0.00971    0.02036   -0.94811
 50 Rh   -0.00603   -0.00100    1.09913
 51 O    -1.23445   -0.01460   -0.63154
 52 O     1.23244   -0.01477   -0.63394
 53 O    -0.01915   -0.01818   -0.70472
 54 O     0.00666    0.02092    0.66380
 55 Rh    0.01869   -0.01904   -0.01240
 56 Rh    0.05354    0.08749    0.37576
 57 O    -1.04480   -0.00335    0.00793
 58 O     1.05917   -0.00022    0.06267
 59 O     0.02984    0.09459   -0.26484
 60 O    -0.00017   -0.18618   -0.14596
 61 Rh   -0.00452    0.04920   -0.05789
 62 Rh   -0.01596   -0.23504   -0.13860
 63 O    -0.00243    0.05592   -0.00864
 64 O    -0.04077   -0.06837   -0.01556
 65 O     0.00266   -0.02874    0.06152
 66 O    -0.02141   -0.10395   -0.11165
 67 Rh   -0.25777    0.05027    0.01768
 68 Rh   -0.08926   -0.11464    0.11325
 69 O     0.53369    0.78517   -0.65504
 70 O    -0.09577   -0.09597    0.03479
 71 O    -0.01270   -0.04934    0.17840
 72 N     0.13520   -1.42589    2.22709
 73 O    -0.29164   -0.93864   -1.01623
 74 N    -0.41814    1.21618   -1.48932

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
            O                     
                   O              
          O         Rh            
           Rh   O Rh  O           
        O           O             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O                 
            O    Rh   O           
        RhO         Oh            
          ORh  Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.919409    4.635524   25.206226    ( 0.0000,  0.0000,  0.0000)
  73 O      3.573018    5.090697   22.976425    ( 0.0000,  0.0000,  0.0000)
  74 N      3.171340    3.848654   25.958016    ( 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  05:42:26  -2.00   +inf  -461.976538    3      1      
iter:   2  05:45:58  -1.58  -2.00  -507.546827    36     1      
iter:   3  05:49:30  -1.83  -1.31  -464.539594    3      1      
iter:   4  05:52:59  -2.57  -1.83  -460.541007    37     1      
iter:   5  05:56:31  -3.18  -2.61  -460.486846    2      1      
iter:   6  06:00:05  -3.34  -2.75  -460.435918    3      1      
iter:   7  06:03:39  -3.83  -3.18  -460.440141    2      1      
iter:   8  06:07:10  -4.27  -2.99  -460.448455    3      1      
iter:   9  06:10:45  -4.52  -2.92  -460.432721    3      1      
iter:  10  06:14:20  -4.66  -3.13  -460.425189    3      1      
iter:  11  06:17:52  -4.91  -3.48  -460.423757    2      1      
iter:  12  06:21:24  -4.70  -3.52  -460.422235    3      1      
iter:  13  06:24:58  -4.76  -3.57  -460.421713    2      1      
iter:  14  06:28:30  -5.15  -3.78  -460.421908    2      1      
iter:  15  06:32:01  -5.58  -3.80  -460.422286    2      1      
iter:  16  06:35:25  -6.03  -4.10  -460.421886    2      1      
iter:  17  06:38:57  -6.21  -3.96  -460.422259    2      1      
iter:  18  06:42:18  -6.23  -4.19  -460.421794    2      1      
iter:  19  06:45:39  -6.10  -4.04  -460.422313    2      1      
iter:  20  06:48:56  -6.34  -4.30  -460.422086    2      1      
iter:  21  06:52:17  -6.41  -4.25  -460.422497    2      1      
iter:  22  06:55:38  -6.91  -4.31  -460.422428    2      1      
iter:  23  06:58:57  -6.91  -4.64  -460.422333    2      1      
iter:  24  07:02:18  -7.38  -4.89  -460.422358    2      1      
iter:  25  07:05:32  -7.36  -4.94  -460.422303    2      1      
iter:  26  07:08:55  -7.52  -4.91  -460.422442    2      1      

Converged after 26 iterations.

Dipole moment: (-93.906750, -51.892123, -0.307961) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.652904
Potential:     -256.574890
External:        +0.000000
XC:            -323.866451
Entropy (-ST):   -1.863824
Local:          +23.297907
--------------------------
Free energy:   -461.354354
Extrapolated:  -460.422442

Fermi level: -6.63645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.70189    0.14622
  0   331     -6.67184    0.13057
  0   332     -6.63468    0.11013
  0   333     -6.58238    0.08179

  1   330     -6.71354    0.30388
  1   331     -6.70079    0.29135
  1   332     -6.67249    0.26185
  1   333     -6.55994    0.14113



Forces in eV/Ang:
  0 O    -0.00248   -0.02537    1.18755
  1 Rh    0.01137    0.01239   -0.96292
  2 Rh   -0.00613    0.00024    1.09635
  3 O    -1.20549    0.00101   -0.62832
  4 O     1.20246    0.00096   -0.62992
  5 O    -0.01988   -0.02215   -0.71028
  6 O     0.00633   -0.01031    0.66411
  7 Rh    0.01072   -0.03180   -0.05110
  8 Rh    0.05333    0.01361    0.18071
  9 O    -1.00474    0.00364    0.00590
 10 O     1.02560    0.00516    0.07114
 11 O     0.02794   -0.04957   -0.30463
 12 O    -0.03927   -0.09394    0.23757
 13 Rh    0.06934   -0.31515    0.05444
 14 Rh   -0.04198    0.26633   -0.03337
 15 O    -0.10164   -0.04951   -0.04563
 16 O     0.01470   -0.07633   -0.06050
 17 O     0.00250    0.15925   -0.07708
 18 O    -0.01111    0.02707   -0.01373
 19 Rh    0.24893   -0.14799    0.04191
 20 Rh   -0.13192   -0.20412   -0.08744
 21 O     0.09514    0.13983    0.06325
 22 O     0.05085   -0.15353   -0.04674
 23 O    -0.05882    0.12616   -0.05536
 24 O    -0.00126   -0.00082    1.21134
 25 Rh    0.00873   -0.01715   -0.94867
 26 Rh   -0.00652   -0.00103    1.07949
 27 O    -1.23299    0.01477   -0.63303
 28 O     1.23064    0.01520   -0.63485
 29 O    -0.01717   -0.00117   -0.64077
 30 O     0.00695   -0.00118    0.74295
 31 Rh    0.02135    0.02401   -0.03006
 32 Rh    0.05234    0.00397    0.18151
 33 O    -1.03151    0.02421   -0.02026
 34 O     1.04979    0.01539    0.03800
 35 O     0.00630    0.02243   -0.29242
 36 O     0.05498    0.16712    0.08492
 37 Rh    0.10822    0.07238    0.07768
 38 Rh    0.00963   -0.04821   -0.14877
 39 O    -0.03691    0.08937    0.07398
 40 O    -0.03544    0.26591   -0.11085
 41 O    -0.15375   -0.07649    0.07802
 42 O     0.01906    0.15278   -0.07609
 43 Rh   -0.04811   -0.04734   -0.02957
 44 Rh    0.00676    0.45879   -0.49536
 45 O     0.03119   -0.26492    0.32692
 46 O     0.13279    0.30936    0.61099
 47 O     0.08612   -0.10159    0.10147
 48 O    -0.00190    0.01831    1.18898
 49 Rh    0.00966    0.02050   -0.94810
 50 Rh   -0.00602   -0.00101    1.09680
 51 O    -1.23358   -0.01465   -0.63258
 52 O     1.23156   -0.01482   -0.63491
 53 O    -0.01910   -0.01843   -0.70327
 54 O     0.00670    0.02087    0.66337
 55 Rh    0.01846   -0.01917   -0.01229
 56 Rh    0.05377    0.08800    0.37585
 57 O    -1.04438   -0.00332    0.00790
 58 O     1.05889   -0.00012    0.06278
 59 O     0.02978    0.09465   -0.26518
 60 O    -0.00079   -0.18369   -0.14354
 61 Rh   -0.00327    0.03714   -0.06336
 62 Rh   -0.01612   -0.23493   -0.13989
 63 O    -0.00231    0.05591   -0.00874
 64 O    -0.04063   -0.06857   -0.01632
 65 O     0.00336   -0.03057    0.06533
 66 O    -0.02179   -0.10689   -0.10909
 67 Rh   -0.25670    0.04713    0.00588
 68 Rh   -0.08841   -0.08463    0.10082
 69 O     0.51882    0.76919   -0.64440
 70 O    -0.08646   -0.10672    0.03400
 71 O    -0.01268   -0.04953    0.18115
 72 N     0.05941   -1.15042    1.70271
 73 O    -0.22897   -0.82670   -0.35181
 74 N    -0.25126    0.95006   -1.00738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.920006    4.656265   25.231164    ( 0.0000,  0.0000,  0.0000)
  73 O      3.561303    5.059096   22.962602    ( 0.0000,  0.0000,  0.0000)
  74 N      3.171051    3.831319   25.935288    ( 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  07:16:59  -2.08   +inf  -461.581254    3      1      
iter:   2  07:20:34  -1.71  -2.07  -496.124135    37     1      
iter:   3  07:24:04  -1.99  -1.37  -463.316024    3      1      
iter:   4  07:27:34  -2.64  -1.89  -460.541523    36     1      
iter:   5  07:31:09  -3.31  -2.75  -460.529086    3      1      
iter:   6  07:34:42  -3.48  -2.78  -460.482988    3      1      
iter:   7  07:38:14  -3.98  -3.30  -460.485885    2      1      
iter:   8  07:41:44  -4.39  -3.12  -460.488992    2      1      
iter:   9  07:45:17  -4.70  -3.07  -460.479846    2      1      
iter:  10  07:48:49  -4.86  -3.29  -460.476110    3      1      
iter:  11  07:52:21  -5.09  -3.54  -460.475680    2      1      
iter:  12  07:55:51  -4.82  -3.63  -460.474210    3      1      
iter:  13  07:59:13  -4.94  -3.88  -460.474325    2      1      
iter:  14  08:02:46  -5.37  -4.08  -460.474131    2      1      
iter:  15  08:06:21  -5.78  -3.83  -460.474834    2      1      
iter:  16  08:09:53  -6.18  -4.11  -460.474344    2      1      
iter:  17  08:13:19  -6.41  -4.22  -460.474422    2      1      
iter:  18  08:16:49  -6.41  -4.10  -460.474291    2      1      
iter:  19  08:20:20  -6.29  -4.18  -460.474708    2      1      
iter:  20  08:23:52  -6.46  -4.49  -460.474610    2      1      
iter:  21  08:27:23  -6.61  -4.55  -460.474876    2      1      
iter:  22  08:30:54  -7.26  -4.56  -460.474772    2      1      
iter:  23  08:34:25  -7.15  -4.67  -460.474707    2      1      
iter:  24  08:37:56  -7.53  -4.62  -460.474702    2      1      

Converged after 24 iterations.

Dipole moment: (-93.903896, -51.888293, -0.306087) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +99.357553
Potential:     -257.984748
External:        +0.000000
XC:            -324.208351
Entropy (-ST):   -1.861457
Local:          +23.291572
--------------------------
Free energy:   -461.405431
Extrapolated:  -460.474702

Fermi level: -6.63490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69868    0.14539
  0   331     -6.67063    0.13075
  0   332     -6.63282    0.10996
  0   333     -6.58208    0.08243

  1   330     -6.71156    0.30347
  1   331     -6.69915    0.29125
  1   332     -6.67220    0.26320
  1   333     -6.55602    0.13886



Forces in eV/Ang:
  0 O    -0.00247   -0.02538    1.18701
  1 Rh    0.01135    0.01223   -0.96423
  2 Rh   -0.00614    0.00018    1.09553
  3 O    -1.20585    0.00100   -0.62952
  4 O     1.20282    0.00093   -0.63112
  5 O    -0.01999   -0.02193   -0.71072
  6 O     0.00620   -0.01027    0.66537
  7 Rh    0.01093   -0.03167   -0.05056
  8 Rh    0.05330    0.01313    0.17997
  9 O    -1.00517    0.00359    0.00606
 10 O     1.02592    0.00513    0.07136
 11 O     0.02807   -0.04977   -0.30455
 12 O    -0.03887   -0.09459    0.24107
 13 Rh    0.06957   -0.31509    0.05386
 14 Rh   -0.04214    0.26589   -0.03269
 15 O    -0.10127   -0.04942   -0.04545
 16 O     0.01433   -0.07629   -0.06018
 17 O     0.00301    0.15998   -0.07287
 18 O    -0.01104    0.02625   -0.01306
 19 Rh    0.24881   -0.14709    0.04430
 20 Rh   -0.13367   -0.21590   -0.08541
 21 O     0.09362    0.14086    0.06758
 22 O     0.05174   -0.15459   -0.04142
 23 O    -0.05893    0.12669   -0.05223
 24 O    -0.00127   -0.00096    1.21065
 25 Rh    0.00880   -0.01732   -0.94989
 26 Rh   -0.00650   -0.00101    1.07860
 27 O    -1.23339    0.01478   -0.63430
 28 O     1.23104    0.01520   -0.63614
 29 O    -0.01721   -0.00102   -0.64099
 30 O     0.00680   -0.00118    0.74407
 31 Rh    0.02151    0.02385   -0.02948
 32 Rh    0.05245    0.00340    0.18174
 33 O    -1.03177    0.02419   -0.02035
 34 O     1.05002    0.01538    0.03796
 35 O     0.00647    0.02233   -0.29214
 36 O     0.05474    0.16612    0.08350
 37 Rh    0.10518    0.08174    0.07636
 38 Rh    0.00978   -0.04808   -0.14825
 39 O    -0.03732    0.08896    0.07295
 40 O    -0.03482    0.26568   -0.11150
 41 O    -0.15185   -0.07205    0.06993
 42 O     0.01897    0.15310   -0.07681
 43 Rh   -0.04713   -0.04204   -0.02517
 44 Rh   -0.05136    0.35424   -0.94635
 45 O     0.03672   -0.26696    0.30221
 46 O     0.13237    0.31036    0.59232
 47 O     0.08381   -0.10467    0.10805
 48 O    -0.00190    0.01843    1.18840
 49 Rh    0.00958    0.02078   -0.94926
 50 Rh   -0.00600   -0.00094    1.09590
 51 O    -1.23393   -0.01464   -0.63385
 52 O     1.23189   -0.01482   -0.63613
 53 O    -0.01918   -0.01863   -0.70425
 54 O     0.00652    0.02083    0.66467
 55 Rh    0.01828   -0.01906   -0.01182
 56 Rh    0.05411    0.08884    0.37626
 57 O    -1.04444   -0.00328    0.00790
 58 O     1.05909   -0.00000    0.06293
 59 O     0.02993    0.09479   -0.26494
 60 O    -0.00155   -0.18082   -0.14113
 61 Rh   -0.00241    0.02635   -0.06603
 62 Rh   -0.01623   -0.23434   -0.13929
 63 O    -0.00198    0.05588   -0.00837
 64 O    -0.04069   -0.06884   -0.01639
 65 O     0.00404   -0.03290    0.06764
 66 O    -0.02231   -0.10917   -0.10750
 67 Rh   -0.25360    0.04582   -0.00213
 68 Rh   -0.08876   -0.05467    0.09593
 69 O     0.48778    0.73341   -0.61319
 70 O    -0.07119   -0.12273    0.04086
 71 O    -0.01246   -0.04843    0.18535
 72 N    -0.02625   -0.76114    1.32823
 73 O    -0.19935   -0.69833    0.17334
 74 N    -0.20089    0.65999   -0.61824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.918920    4.670107   25.262172    ( 0.0000,  0.0000,  0.0000)
  73 O      3.548328    5.023480   22.949828    ( 0.0000,  0.0000,  0.0000)
  74 N      3.170031    3.819026   25.913428    ( 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  08:49:35  -2.07   +inf  -461.983848    36     1      
iter:   2  08:53:06  -1.61  -2.01  -502.792060    37     1      
iter:   3  08:56:36  -1.88  -1.34  -464.743582    3      1      
iter:   4  09:00:07  -2.52  -1.82  -460.619446    37     1      
iter:   5  09:03:37  -3.17  -2.65  -460.573163    2      1      
iter:   6  09:07:09  -3.36  -2.80  -460.538314    3      1      
iter:   7  09:10:45  -3.75  -3.14  -460.535365    2      1      
iter:   8  09:14:21  -4.31  -3.03  -460.544350    3      1      
iter:   9  09:17:54  -4.36  -2.96  -460.555324    3      1      
iter:  10  09:21:36  -4.43  -2.80  -460.524210    3      1      
iter:  11  09:25:18  -4.55  -3.51  -460.520796    3      1      
iter:  12  09:29:00  -4.94  -3.43  -460.520411    3      1      
iter:  13  09:32:42  -4.70  -3.42  -460.518546    3      1      
iter:  14  09:36:25  -5.06  -3.50  -460.519090    3      1      
iter:  15  09:40:06  -5.47  -3.87  -460.518255    2      1      
iter:  16  09:43:49  -5.82  -3.71  -460.518784    2      1      
iter:  17  09:47:23  -5.64  -3.90  -460.519656    2      1      
iter:  18  09:50:53  -5.85  -3.66  -460.518409    2      1      
iter:  19  09:54:22  -5.90  -3.83  -460.519486    2      1      
iter:  20  09:57:51  -6.13  -4.01  -460.518677    2      1      
iter:  21  10:01:14  -6.41  -4.35  -460.519089    2      1      
iter:  22  10:04:42  -6.68  -4.29  -460.518953    2      1      
iter:  23  10:08:12  -7.11  -4.51  -460.518884    2      1      
iter:  24  10:11:42  -7.21  -4.53  -460.518870    2      1      
iter:  25  10:15:11  -7.33  -4.65  -460.518875    2      1      
iter:  26  10:18:40  -7.13  -4.67  -460.518692    2      1      
iter:  27  10:22:09  -7.53  -4.48  -460.518887    2      1      

Converged after 27 iterations.

Dipole moment: (-93.901352, -51.884619, -0.301911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +102.404176
Potential:     -260.441534
External:        +0.000000
XC:            -324.837483
Entropy (-ST):   -1.858535
Local:          +23.285222
--------------------------
Free energy:   -461.448155
Extrapolated:  -460.518887

Fermi level: -6.63075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69337    0.14480
  0   331     -6.66687    0.13096
  0   332     -6.62837    0.10979
  0   333     -6.57919    0.08308

  1   330     -6.70675    0.30283
  1   331     -6.69484    0.29109
  1   332     -6.66910    0.26432
  1   333     -6.54960    0.13670



Forces in eV/Ang:
  0 O    -0.00244   -0.02530    1.18800
  1 Rh    0.01133    0.01202   -0.96175
  2 Rh   -0.00613    0.00033    1.09757
  3 O    -1.20590    0.00099   -0.62747
  4 O     1.20287    0.00090   -0.62909
  5 O    -0.02001   -0.02159   -0.71076
  6 O     0.00627   -0.01015    0.66357
  7 Rh    0.01104   -0.03149   -0.05091
  8 Rh    0.05331    0.01305    0.17883
  9 O    -1.00506    0.00355    0.00600
 10 O     1.02570    0.00509    0.07128
 11 O     0.02788   -0.04971   -0.30460
 12 O    -0.03830   -0.09466    0.24460
 13 Rh    0.06983   -0.31491    0.05168
 14 Rh   -0.04233    0.26627   -0.03295
 15 O    -0.10101   -0.04935   -0.04520
 16 O     0.01411   -0.07626   -0.06007
 17 O     0.00336    0.16299   -0.06836
 18 O    -0.01086    0.02648   -0.01297
 19 Rh    0.24852   -0.14691    0.03890
 20 Rh   -0.13541   -0.22614   -0.09365
 21 O     0.09345    0.14136    0.06767
 22 O     0.05150   -0.15610   -0.04080
 23 O    -0.05900    0.12679   -0.05019
 24 O    -0.00129   -0.00115    1.21162
 25 Rh    0.00890   -0.01724   -0.94739
 26 Rh   -0.00649   -0.00098    1.08063
 27 O    -1.23350    0.01486   -0.63225
 28 O     1.23116    0.01527   -0.63413
 29 O    -0.01713   -0.00082   -0.64116
 30 O     0.00686   -0.00118    0.74202
 31 Rh    0.02156    0.02404   -0.02966
 32 Rh    0.05246    0.00265    0.18200
 33 O    -1.03148    0.02425   -0.02045
 34 O     1.04973    0.01547    0.03781
 35 O     0.00636    0.02219   -0.29207
 36 O     0.05470    0.16469    0.08123
 37 Rh    0.10141    0.09101    0.07572
 38 Rh    0.01005   -0.04803   -0.14804
 39 O    -0.03787    0.08855    0.07276
 40 O    -0.03392    0.26550   -0.11119
 41 O    -0.14979   -0.06818    0.06443
 42 O     0.01890    0.15270   -0.07835
 43 Rh   -0.04639   -0.03724   -0.02904
 44 Rh   -0.10905    0.26102   -1.45179
 45 O     0.04573   -0.27177    0.26486
 46 O     0.13003    0.30904    0.56109
 47 O     0.08120   -0.10686    0.11307
 48 O    -0.00189    0.01850    1.18936
 49 Rh    0.00952    0.02085   -0.94667
 50 Rh   -0.00597   -0.00106    1.09787
 51 O    -1.23397   -0.01470   -0.63179
 52 O     1.23192   -0.01489   -0.63404
 53 O    -0.01912   -0.01893   -0.70502
 54 O     0.00655    0.02072    0.66291
 55 Rh    0.01795   -0.01932   -0.01216
 56 Rh    0.05447    0.08933    0.37649
 57 O    -1.04396   -0.00332    0.00794
 58 O     1.05879    0.00004    0.06304
 59 O     0.02977    0.09467   -0.26481
 60 O    -0.00217   -0.17764   -0.13887
 61 Rh   -0.00205    0.01619   -0.06872
 62 Rh   -0.01628   -0.23437   -0.13963
 63 O    -0.00170    0.05580   -0.00690
 64 O    -0.04066   -0.06927   -0.01548
 65 O     0.00437   -0.03776    0.06842
 66 O    -0.02286   -0.11234   -0.10680
 67 Rh   -0.24913    0.04554   -0.01875
 68 Rh   -0.08990   -0.02285    0.08642
 69 O     0.44830    0.68822   -0.57506
 70 O    -0.05085   -0.14013    0.04741
 71 O    -0.01304   -0.04712    0.18878
 72 N    -0.42684    0.59727    0.16651
 73 O    -0.15905   -0.59256    0.72973
 74 N     0.16425   -0.62894    0.45212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.915496    4.691399   25.292804    ( 0.0000,  0.0000,  0.0000)
  73 O      3.535166    4.986095   22.944433    ( 0.0000,  0.0000,  0.0000)
  74 N      3.170133    3.800194   25.893544    ( 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  10:30:20  -2.00   +inf  -460.707354    3      1      
iter:   2  10:33:57  -2.35  -2.52  -465.954282    3      1      
iter:   3  10:37:39  -2.63  -1.72  -461.118921    3      1      
iter:   4  10:41:21  -3.12  -2.19  -460.571554    3      1      
iter:   5  10:45:05  -3.69  -3.16  -460.566418    3      1      
iter:   6  10:48:51  -3.96  -3.34  -460.561946    3      1      
iter:   7  10:52:26  -4.34  -3.27  -460.561196    2      1      
iter:   8  10:56:00  -4.34  -3.48  -460.557858    3      1      
iter:   9  10:59:44  -4.43  -3.50  -460.562349    3      1      
iter:  10  11:03:27  -4.59  -3.08  -460.557167    3      1      
iter:  11  11:07:10  -4.92  -3.49  -460.557121    2      1      
iter:  12  11:10:44  -5.19  -3.64  -460.557935    3      1      
iter:  13  11:14:21  -5.67  -3.92  -460.557291    2      1      
iter:  14  11:18:01  -5.62  -3.95  -460.559081    2      1      
iter:  15  11:21:42  -5.88  -3.68  -460.558180    2      1      
iter:  16  11:25:10  -6.12  -4.08  -460.558393    2      1      
iter:  17  11:28:41  -6.09  -3.78  -460.557814    2      1      
iter:  18  11:32:09  -6.16  -4.34  -460.557802    2      1      
iter:  19  11:35:38  -6.35  -4.33  -460.557309    2      1      
iter:  20  11:39:07  -6.55  -4.19  -460.557880    2      1      
iter:  21  11:42:37  -6.81  -4.35  -460.557539    2      1      
iter:  22  11:46:02  -6.99  -4.76  -460.557454    2      1      
iter:  23  11:49:29  -7.26  -4.66  -460.557471    2      1      
iter:  24  11:53:00  -7.50  -4.74  -460.557546    2      1      

Converged after 24 iterations.

Dipole moment: (-93.899108, -51.881815, -0.301890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +102.455113
Potential:     -260.520418
External:        +0.000000
XC:            -324.840244
Entropy (-ST):   -1.856389
Local:          +23.276198
--------------------------
Free energy:   -461.485740
Extrapolated:  -460.557546

Fermi level: -6.63082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69292    0.14455
  0   331     -6.66739    0.13121
  0   332     -6.62783    0.10945
  0   333     -6.58046    0.08371

  1   330     -6.70623    0.30226
  1   331     -6.69495    0.29113
  1   332     -6.67033    0.26556
  1   333     -6.54731    0.13447



Forces in eV/Ang:
  0 O    -0.00241   -0.02517    1.18809
  1 Rh    0.01129    0.01180   -0.96087
  2 Rh   -0.00613    0.00042    1.10138
  3 O    -1.20701    0.00098   -0.62677
  4 O     1.20397    0.00087   -0.62841
  5 O    -0.02014   -0.02130   -0.71188
  6 O     0.00610   -0.01002    0.66534
  7 Rh    0.01129   -0.03123   -0.05130
  8 Rh    0.05345    0.01295    0.17722
  9 O    -1.00534    0.00351    0.00607
 10 O     1.02582    0.00504    0.07140
 11 O     0.02797   -0.04977   -0.30406
 12 O    -0.03779   -0.09375    0.24878
 13 Rh    0.07033   -0.31435    0.05153
 14 Rh   -0.04247    0.26619   -0.03231
 15 O    -0.10074   -0.04920   -0.04499
 16 O     0.01391   -0.07620   -0.06003
 17 O     0.00324    0.16378   -0.06482
 18 O    -0.01072    0.02550   -0.01265
 19 Rh    0.24758   -0.14661    0.03416
 20 Rh   -0.13746   -0.22874   -0.10128
 21 O     0.09321    0.14092    0.06768
 22 O     0.05225   -0.15885   -0.03869
 23 O    -0.05911    0.12623   -0.05331
 24 O    -0.00130   -0.00139    1.21165
 25 Rh    0.00900   -0.01721   -0.94646
 26 Rh   -0.00647   -0.00098    1.08439
 27 O    -1.23468    0.01493   -0.63155
 28 O     1.23231    0.01533   -0.63347
 29 O    -0.01716   -0.00056   -0.64254
 30 O     0.00670   -0.00121    0.74361
 31 Rh    0.02171    0.02400   -0.03000
 32 Rh    0.05248    0.00161    0.18180
 33 O    -1.03162    0.02429   -0.02058
 34 O     1.04986    0.01554    0.03768
 35 O     0.00648    0.02197   -0.29135
 36 O     0.05455    0.16263    0.08043
 37 Rh    0.09701    0.09949    0.07681
 38 Rh    0.01028   -0.04793   -0.14735
 39 O    -0.03851    0.08788    0.07156
 40 O    -0.03289    0.26524   -0.11202
 41 O    -0.14562   -0.06460    0.05884
 42 O     0.01862    0.15211   -0.07969
 43 Rh   -0.04560   -0.03295   -0.02985
 44 Rh   -0.13788    0.21450   -1.79972
 45 O     0.05838   -0.27792    0.22613
 46 O     0.12032    0.29954    0.52687
 47 O     0.07852   -0.10869    0.11139
 48 O    -0.00187    0.01857    1.18938
 49 Rh    0.00947    0.02096   -0.94561
 50 Rh   -0.00594   -0.00110    1.10153
 51 O    -1.23506   -0.01476   -0.63108
 52 O     1.23297   -0.01495   -0.63331
 53 O    -0.01922   -0.01915   -0.70710
 54 O     0.00634    0.02061    0.66475
 55 Rh    0.01771   -0.01941   -0.01264
 56 Rh    0.05494    0.09004    0.37674
 57 O    -1.04386   -0.00331    0.00801
 58 O     1.05886    0.00012    0.06325
 59 O     0.02990    0.09467   -0.26391
 60 O    -0.00289   -0.17467   -0.13670
 61 Rh   -0.00219    0.00741   -0.07000
 62 Rh   -0.01632   -0.23379   -0.13944
 63 O    -0.00120    0.05571   -0.00613
 64 O    -0.04090   -0.06988   -0.01500
 65 O     0.00465   -0.04183    0.06643
 66 O    -0.02356   -0.11485   -0.10612
 67 Rh   -0.24335    0.04535   -0.03359
 68 Rh   -0.09191    0.00785    0.08124
 69 O     0.40015    0.62776   -0.52386
 70 O    -0.02815   -0.16237    0.05864
 71 O    -0.01304   -0.04494    0.18866
 72 N    -0.20675    0.10026    0.50148
 73 O    -0.13319   -0.44656    1.13831
 74 N     0.03553   -0.13973    0.08310

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.911358    4.711633   25.325888    ( 0.0000,  0.0000,  0.0000)
  73 O      3.522479    4.948307   22.941109    ( 0.0000,  0.0000,  0.0000)
  74 N      3.170429    3.782208   25.873864    ( 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  12:01:19  -1.99   +inf  -460.632335    3      1      
iter:   2  12:05:05  -2.60  -2.84  -461.728868    3      1      
iter:   3  12:08:50  -2.93  -2.03  -460.782430    2      1      
iter:   4  12:12:33  -3.36  -2.38  -460.600421    3      1      
iter:   5  12:16:17  -3.70  -3.31  -460.596084    3      1      
iter:   6  12:20:02  -3.99  -3.33  -460.594580    2      1      
iter:   7  12:23:47  -4.15  -3.40  -460.592509    3      1      
iter:   8  12:27:31  -4.15  -3.22  -460.590298    3      1      
iter:   9  12:31:17  -4.22  -3.25  -460.591185    3      1      
iter:  10  12:35:02  -4.85  -3.78  -460.590031    2      1      
iter:  11  12:38:47  -5.14  -3.92  -460.590380    2      1      
iter:  12  12:42:33  -5.48  -3.87  -460.590394    2      1      
iter:  13  12:46:18  -5.73  -3.76  -460.591635    2      1      
iter:  14  12:50:01  -5.91  -3.65  -460.590190    2      1      
iter:  15  12:53:47  -6.08  -4.13  -460.590438    2      1      
iter:  16  12:57:31  -6.44  -4.07  -460.590527    2      1      
iter:  17  13:01:05  -6.67  -4.13  -460.590092    2      1      
iter:  18  13:04:36  -6.61  -4.35  -460.590040    2      1      
iter:  19  13:08:05  -7.04  -4.39  -460.590287    2      1      
iter:  20  13:11:34  -7.01  -4.14  -460.589927    2      1      
iter:  21  13:15:05  -7.10  -4.61  -460.589938    2      1      
iter:  22  13:18:36  -7.13  -4.73  -460.590159    2      1      
iter:  23  13:22:06  -7.05  -4.46  -460.589891    2      1      
iter:  24  13:25:37  -7.17  -4.71  -460.589976    2      1      
iter:  25  13:29:08  -7.72  -4.77  -460.589967    2      1      

Converged after 25 iterations.

Dipole moment: (-93.897000, -51.879234, -0.305220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +102.150495
Potential:     -260.308282
External:        +0.000000
XC:            -324.773915
Entropy (-ST):   -1.854437
Local:          +23.268952
--------------------------
Free energy:   -461.517186
Extrapolated:  -460.589967

Fermi level: -6.63397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69598    0.14450
  0   331     -6.67122    0.13157
  0   332     -6.63047    0.10917
  0   333     -6.58457    0.08421

  1   330     -6.70878    0.30167
  1   331     -6.69816    0.29120
  1   332     -6.67449    0.26664
  1   333     -6.54846    0.13261



Forces in eV/Ang:
  0 O    -0.00238   -0.02517    1.18862
  1 Rh    0.01123    0.01153   -0.96228
  2 Rh   -0.00613    0.00031    1.10035
  3 O    -1.20655    0.00096   -0.62673
  4 O     1.20350    0.00084   -0.62836
  5 O    -0.02020   -0.02117   -0.71154
  6 O     0.00612   -0.01004    0.66463
  7 Rh    0.01151   -0.03097   -0.05152
  8 Rh    0.05365    0.01263    0.17524
  9 O    -1.00554    0.00346    0.00582
 10 O     1.02586    0.00499    0.07118
 11 O     0.02790   -0.05001   -0.30437
 12 O    -0.03749   -0.09257    0.25249
 13 Rh    0.07087   -0.31385    0.05048
 14 Rh   -0.04262    0.26577   -0.03197
 15 O    -0.10059   -0.04908   -0.04478
 16 O     0.01385   -0.07616   -0.05991
 17 O     0.00343    0.16369   -0.05974
 18 O    -0.01057    0.02446   -0.01191
 19 Rh    0.24630   -0.14660    0.03305
 20 Rh   -0.13925   -0.22743   -0.10602
 21 O     0.09325    0.14006    0.06734
 22 O     0.05277   -0.16156   -0.03848
 23 O    -0.05900    0.12618   -0.05626
 24 O    -0.00132   -0.00165    1.21207
 25 Rh    0.00908   -0.01737   -0.94792
 26 Rh   -0.00646   -0.00096    1.08315
 27 O    -1.23431    0.01488   -0.63162
 28 O     1.23193    0.01527   -0.63354
 29 O    -0.01712   -0.00028   -0.64249
 30 O     0.00673   -0.00123    0.74276
 31 Rh    0.02182    0.02368   -0.03022
 32 Rh    0.05247    0.00049    0.18104
 33 O    -1.03171    0.02424   -0.02108
 34 O     1.04997    0.01553    0.03716
 35 O     0.00654    0.02174   -0.29141
 36 O     0.05432    0.16033    0.07941
 37 Rh    0.09255    0.10654    0.07755
 38 Rh    0.01052   -0.04778   -0.14725
 39 O    -0.03925    0.08700    0.07049
 40 O    -0.03165    0.26489   -0.11281
 41 O    -0.14096   -0.06069    0.05528
 42 O     0.01822    0.15120   -0.08038
 43 Rh   -0.04485   -0.02982   -0.02451
 44 Rh   -0.15937    0.18246   -2.09341
 45 O     0.07336   -0.28845    0.19346
 46 O     0.10817    0.28546    0.49746
 47 O     0.07656   -0.11081    0.11049
 48 O    -0.00186    0.01879    1.18986
 49 Rh    0.00942    0.02128   -0.94690
 50 Rh   -0.00591   -0.00096    1.10036
 51 O    -1.23460   -0.01470   -0.63113
 52 O     1.23247   -0.01489   -0.63330
 53 O    -0.01921   -0.01920   -0.70773
 54 O     0.00631    0.02064    0.66412
 55 Rh    0.01747   -0.01919   -0.01302
 56 Rh    0.05541    0.09099    0.37681
 57 O    -1.04370   -0.00319    0.00774
 58 O     1.05888    0.00032    0.06309
 59 O     0.02983    0.09484   -0.26393
 60 O    -0.00362   -0.17188   -0.13472
 61 Rh   -0.00285    0.00028   -0.07147
 62 Rh   -0.01635   -0.23283   -0.13942
 63 O    -0.00069    0.05578   -0.00516
 64 O    -0.04111   -0.07042   -0.01421
 65 O     0.00512   -0.04561    0.06476
 66 O    -0.02429   -0.11710   -0.10493
 67 Rh   -0.23632    0.04650   -0.04356
 68 Rh   -0.09455    0.03833    0.08069
 69 O     0.35091    0.56501   -0.46766
 70 O    -0.00496   -0.18424    0.07697
 71 O    -0.01315   -0.04253    0.18757
 72 N    -0.00375   -0.50971    0.75563
 73 O    -0.07681   -0.33542    1.46379
 74 N    -0.13857    0.46958   -0.25563

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.906555    4.730327   25.360082    ( 0.0000,  0.0000,  0.0000)
  73 O      3.510528    4.910155   22.939827    ( 0.0000,  0.0000,  0.0000)
  74 N      3.170519    3.765719   25.854582    ( 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  13:37:29  -2.01   +inf  -460.671844    3      1      
iter:   2  13:41:14  -2.60  -2.73  -462.072643    3      1      
iter:   3  13:45:01  -2.95  -1.96  -460.694770    3      1      
iter:   4  13:48:45  -3.35  -2.57  -460.632138    3      1      
iter:   5  13:52:31  -3.71  -3.06  -460.624521    3      1      
iter:   6  13:56:15  -3.97  -3.48  -460.622783    3      1      
iter:   7  14:00:01  -4.09  -3.20  -460.618562    3      1      
iter:   8  14:03:46  -4.00  -3.31  -460.617470    3      1      
iter:   9  14:07:32  -4.22  -3.39  -460.617480    3      1      
iter:  10  14:11:18  -4.95  -3.87  -460.617884    2      1      
iter:  11  14:15:03  -5.36  -3.95  -460.617147    2      1      
iter:  12  14:18:50  -5.45  -3.75  -460.618777    2      1      
iter:  13  14:22:36  -5.88  -3.61  -460.618398    2      1      
iter:  14  14:26:22  -6.18  -3.77  -460.617904    2      1      
iter:  15  14:30:08  -6.34  -3.86  -460.617440    2      1      
iter:  16  14:33:54  -6.49  -4.31  -460.617567    2      1      
iter:  17  14:37:30  -6.30  -4.19  -460.617011    2      1      
iter:  18  14:41:01  -6.21  -4.13  -460.617156    2      1      
iter:  19  14:44:32  -6.58  -4.62  -460.617383    2      1      
iter:  20  14:48:03  -6.94  -4.58  -460.617186    2      1      
iter:  21  14:51:34  -7.15  -4.75  -460.617111    2      1      
iter:  22  14:55:06  -7.39  -4.38  -460.617198    2      1      
iter:  23  14:58:37  -7.68  -4.94  -460.617203    2      1      

Converged after 23 iterations.

Dipole moment: (-93.895129, -51.877565, -0.304682) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +101.408915
Potential:     -259.722344
External:        +0.000000
XC:            -324.634697
Entropy (-ST):   -1.852802
Local:          +23.257324
--------------------------
Free energy:   -461.543604
Extrapolated:  -460.617203

Fermi level: -6.63284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69496    0.14455
  0   331     -6.67004    0.13154
  0   332     -6.62861    0.10876
  0   333     -6.58435    0.08469

  1   330     -6.70711    0.30115
  1   331     -6.69702    0.29118
  1   332     -6.67419    0.26753
  1   333     -6.54540    0.13082



Forces in eV/Ang:
  0 O    -0.00236   -0.02500    1.18699
  1 Rh    0.01114    0.01128   -0.96051
  2 Rh   -0.00613    0.00044    1.10287
  3 O    -1.20696    0.00094   -0.62682
  4 O     1.20391    0.00081   -0.62846
  5 O    -0.02033   -0.02093   -0.71165
  6 O     0.00603   -0.00995    0.66692
  7 Rh    0.01169   -0.03069   -0.05021
  8 Rh    0.05394    0.01284    0.17499
  9 O    -1.00572    0.00341    0.00620
 10 O     1.02588    0.00492    0.07160
 11 O     0.02783   -0.04993   -0.30396
 12 O    -0.03699   -0.09091    0.25533
 13 Rh    0.07140   -0.31315    0.04973
 14 Rh   -0.04270    0.26619   -0.03144
 15 O    -0.10028   -0.04897   -0.04463
 16 O     0.01364   -0.07614   -0.05974
 17 O     0.00329    0.16365   -0.05422
 18 O    -0.01047    0.02363   -0.01203
 19 Rh    0.24500   -0.14653    0.03377
 20 Rh   -0.14065   -0.22067   -0.10934
 21 O     0.09308    0.13861    0.06824
 22 O     0.05395   -0.16466   -0.03627
 23 O    -0.05873    0.12701   -0.05643
 24 O    -0.00133   -0.00193    1.21034
 25 Rh    0.00914   -0.01730   -0.94615
 26 Rh   -0.00647   -0.00094    1.08571
 27 O    -1.23478    0.01498   -0.63171
 28 O     1.23238    0.01536   -0.63364
 29 O    -0.01712    0.00004   -0.64301
 30 O     0.00666   -0.00123    0.74500
 31 Rh    0.02187    0.02379   -0.02870
 32 Rh    0.05243   -0.00072    0.18226
 33 O    -1.03176    0.02438   -0.02086
 34 O     1.05005    0.01571    0.03741
 35 O     0.00648    0.02149   -0.29066
 36 O     0.05418    0.15746    0.07802
 37 Rh    0.08811    0.11285    0.07883
 38 Rh    0.01088   -0.04763   -0.14665
 39 O    -0.03971    0.08635    0.06918
 40 O    -0.03070    0.26473   -0.11311
 41 O    -0.13599   -0.05699    0.04979
 42 O     0.01786    0.14986   -0.08153
 43 Rh   -0.04440   -0.02555   -0.01700
 44 Rh   -0.16670    0.17507   -2.28330
 45 O     0.08903   -0.29933    0.15569
 46 O     0.09489    0.27084    0.46287
 47 O     0.07510   -0.11266    0.11151
 48 O    -0.00184    0.01886    1.18817
 49 Rh    0.00937    0.02136   -0.94497
 50 Rh   -0.00589   -0.00105    1.10274
 51 O    -1.23497   -0.01478   -0.63121
 52 O     1.23280   -0.01497   -0.63334
 53 O    -0.01930   -0.01937   -0.70908
 54 O     0.00620    0.02054    0.66651
 55 Rh    0.01720   -0.01944   -0.01167
 56 Rh    0.05590    0.09149    0.37858
 57 O    -1.04351   -0.00326    0.00823
 58 O     1.05885    0.00031    0.06369
 59 O     0.02978    0.09469   -0.26318
 60 O    -0.00403   -0.16857   -0.13439
 61 Rh   -0.00383   -0.00593   -0.07358
 62 Rh   -0.01627   -0.23265   -0.13946
 63 O     0.00004    0.05560   -0.00434
 64 O    -0.04160   -0.07120   -0.01328
 65 O     0.00531   -0.04973    0.06217
 66 O    -0.02512   -0.11913   -0.10485
 67 Rh   -0.22893    0.04620   -0.05171
 68 Rh   -0.09751    0.06604    0.08259
 69 O     0.30219    0.50255   -0.40825
 70 O     0.01875   -0.20690    0.09773
 71 O    -0.01328   -0.04093    0.18956
 72 N     0.19285   -1.15844    1.12833
 73 O    -0.07827   -0.33556    1.66835
 74 N    -0.34556    1.17026   -0.60411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.901669    4.749814   25.394671    ( 0.0000,  0.0000,  0.0000)
  73 O      3.498650    4.872385   22.938798    ( 0.0000,  0.0000,  0.0000)
  74 N      3.171092    3.747893   25.834942    ( 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  15:07:00  -1.98   +inf  -460.878979    3      1      
iter:   2  15:10:46  -2.29  -2.39  -469.986508    3      1      
iter:   3  15:14:32  -2.58  -1.59  -460.821317    3      1      
iter:   4  15:18:19  -3.22  -2.43  -460.654704    3      1      
iter:   5  15:22:04  -3.62  -3.09  -460.641450    3      1      
iter:   6  15:25:52  -3.88  -3.19  -460.633731    2      1      
iter:   7  15:29:39  -4.14  -3.40  -460.630298    3      1      
iter:   8  15:33:25  -4.36  -3.18  -460.628200    3      1      
iter:   9  15:37:10  -4.16  -3.55  -460.624267    3      1      
iter:  10  15:40:54  -4.28  -3.30  -460.625828    3      1      
iter:  11  15:44:28  -4.51  -3.09  -460.620770    3      1      
iter:  12  15:48:00  -4.82  -3.47  -460.621921    3      1      
iter:  13  15:51:32  -5.53  -3.77  -460.621127    2      1      
iter:  14  15:55:04  -5.53  -3.91  -460.621651    2      1      
iter:  15  15:58:36  -5.71  -3.90  -460.622321    2      1      
iter:  16  16:02:09  -5.85  -3.71  -460.621434    2      1      
iter:  17  16:05:42  -5.86  -3.58  -460.621465    2      1      
iter:  18  16:09:14  -6.18  -4.17  -460.621384    2      1      
iter:  19  16:12:45  -6.10  -4.16  -460.620923    3      1      
iter:  20  16:16:14  -6.38  -3.97  -460.621023    2      1      
iter:  21  16:19:36  -6.56  -3.98  -460.621312    2      1      
iter:  22  16:22:57  -6.88  -4.43  -460.621109    2      1      
iter:  23  16:26:11  -6.49  -4.18  -460.621275    2      1      
iter:  24  16:29:24  -6.85  -4.46  -460.621285    2      1      
iter:  25  16:32:37  -6.85  -4.62  -460.621186    2      1      
iter:  26  16:35:50  -7.01  -4.65  -460.621166    2      1      
iter:  27  16:39:09  -7.24  -4.38  -460.621306    2      1      
iter:  28  16:42:30  -7.73  -4.88  -460.621253    2      1      

Converged after 28 iterations.

Dipole moment: (-93.894009, -51.876081, -0.306847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +99.899469
Potential:     -258.524462
External:        +0.000000
XC:            -324.320230
Entropy (-ST):   -1.851245
Local:          +23.249592
--------------------------
Free energy:   -461.546876
Extrapolated:  -460.621253

Fermi level: -6.63482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.69714    0.14465
  0   331     -6.67237    0.13173
  0   332     -6.63004    0.10845
  0   333     -6.58695    0.08501

  1   330     -6.70854    0.30061
  1   331     -6.69907    0.29125
  1   332     -6.67684    0.26824
  1   333     -6.54595    0.12950



Forces in eV/Ang:
  0 O    -0.00235   -0.02490    1.19015
  1 Rh    0.01105    0.01100   -0.96102
  2 Rh   -0.00610    0.00042    1.10063
  3 O    -1.20682    0.00092   -0.62672
  4 O     1.20378    0.00078   -0.62837
  5 O    -0.02032   -0.02082   -0.71052
  6 O     0.00589   -0.00993    0.66419
  7 Rh    0.01187   -0.03042   -0.05072
  8 Rh    0.05425    0.01289    0.17331
  9 O    -1.00595    0.00336    0.00604
 10 O     1.02595    0.00485    0.07144
 11 O     0.02782   -0.05004   -0.30478
 12 O    -0.03700   -0.08911    0.25816
 13 Rh    0.07193   -0.31243    0.04834
 14 Rh   -0.04277    0.26617   -0.03181
 15 O    -0.10002   -0.04884   -0.04517
 16 O     0.01350   -0.07608   -0.06007
 17 O     0.00346    0.16334   -0.04886
 18 O    -0.01029    0.02284   -0.01224
 19 Rh    0.24369   -0.14657    0.03292
 20 Rh   -0.14190   -0.21266   -0.11108
 21 O     0.09283    0.13681    0.06892
 22 O     0.05483   -0.16764   -0.03472
 23 O    -0.05864    0.12755   -0.06158
 24 O    -0.00137   -0.00222    1.21344
 25 Rh    0.00919   -0.01729   -0.94673
 26 Rh   -0.00644   -0.00090    1.08331
 27 O    -1.23472    0.01494   -0.63167
 28 O     1.23230    0.01531   -0.63363
 29 O    -0.01703    0.00035   -0.64234
 30 O     0.00654   -0.00125    0.74218
 31 Rh    0.02193    0.02362   -0.02915
 32 Rh    0.05236   -0.00196    0.18192
 33 O    -1.03192    0.02435   -0.02126
 34 O     1.05025    0.01573    0.03702
 35 O     0.00656    0.02124   -0.29141
 36 O     0.05408    0.15479    0.07731
 37 Rh    0.08390    0.11754    0.07971
 38 Rh    0.01119   -0.04749   -0.14705
 39 O    -0.04020    0.08553    0.06726
 40 O    -0.02966    0.26447   -0.11410
 41 O    -0.12957   -0.05310    0.04642
 42 O     0.01751    0.14823   -0.08277
 43 Rh   -0.04400   -0.02254   -0.01018
 44 Rh   -0.17242    0.17300   -2.46095
 45 O     0.10814   -0.31420    0.12025
 46 O     0.07835    0.25157    0.42821
 47 O     0.07288   -0.11398    0.10730
 48 O    -0.00184    0.01900    1.19128
 49 Rh    0.00934    0.02153   -0.94537
 50 Rh   -0.00585   -0.00099    1.10034
 51 O    -1.23481   -0.01473   -0.63115
 52 O     1.23261   -0.01492   -0.63326
 53 O    -0.01923   -0.01943   -0.70907
 54 O     0.00605    0.02054    0.66387
 55 Rh    0.01697   -0.01937   -0.01230
 56 Rh    0.05635    0.09218    0.37906
 57 O    -1.04341   -0.00315    0.00812
 58 O     1.05893    0.00047    0.06368
 59 O     0.02977    0.09474   -0.26364
 60 O    -0.00477   -0.16560   -0.13366
 61 Rh   -0.00513   -0.01055   -0.07609
 62 Rh   -0.01618   -0.23196   -0.14054
 63 O     0.00076    0.05553   -0.00427
 64 O    -0.04206   -0.07192   -0.01274
 65 O     0.00563   -0.05342    0.05878
 66 O    -0.02572   -0.12094   -0.10492
 67 Rh   -0.22125    0.04718   -0.05966
 68 Rh   -0.10062    0.09285    0.08888
 69 O     0.25567    0.44192   -0.34906
 70 O     0.04132   -0.22724    0.12088
 71 O    -0.01363   -0.03913    0.18709
 72 N     0.57510   -2.52788    1.55827
 73 O    -0.04776   -0.24398    1.86987
 74 N    -0.66560    2.50612   -1.12221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.901578    4.721148   25.395157    ( 0.0000,  0.0000,  0.0000)
  73 O      3.505294    4.883910   22.961136    ( 0.0000,  0.0000,  0.0000)
  74 N      3.165178    3.778724   25.844407    ( 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  16:50:30  -1.95   +inf  -463.719794    38     1      
iter:   2  16:54:00  -1.27  -1.82  -543.960532    37     1      
iter:   3  16:57:32  -1.60  -1.19  -468.881487    36     1      
iter:   4  17:01:03  -2.35  -1.68  -461.020177    37     1      
iter:   5  17:04:35  -2.92  -2.42  -460.923397    3      1      
iter:   6  17:08:05  -3.18  -2.49  -460.862729    2      1      
iter:   7  17:11:36  -3.16  -2.53  -460.721189    3      1      
iter:   8  17:15:08  -3.84  -2.84  -460.712529    3      1      
iter:   9  17:18:39  -3.74  -2.94  -460.681893    3      1      
iter:  10  17:22:10  -4.07  -2.87  -460.664523    3      1      
iter:  11  17:25:42  -3.84  -3.16  -460.667661    3      1      
iter:  12  17:29:14  -3.63  -2.79  -460.634540    3      1      
iter:  13  17:32:45  -4.03  -3.04  -460.624485    3      1      
iter:  14  17:36:16  -4.52  -3.32  -460.624361    3      1      
iter:  15  17:39:48  -4.58  -3.21  -460.621591    3      1      
iter:  16  17:43:19  -4.82  -3.26  -460.620435    2      1      
iter:  17  17:46:50  -4.74  -3.31  -460.622941    3      1      
iter:  18  17:50:22  -4.75  -3.34  -460.618221    3      1      
iter:  19  17:53:54  -4.95  -3.66  -460.618250    3      1      
iter:  20  17:57:25  -5.56  -3.85  -460.617821    2      1      
iter:  21  18:00:57  -5.70  -3.77  -460.618024    2      1      
iter:  22  18:04:28  -6.18  -3.95  -460.617599    2      1      
iter:  23  18:07:59  -6.42  -4.13  -460.617899    2      1      
iter:  24  18:11:25  -6.48  -4.10  -460.617817    2      1      
iter:  25  18:14:46  -6.48  -4.12  -460.617632    2      1      
iter:  26  18:18:06  -6.60  -4.32  -460.617868    2      1      
iter:  27  18:21:27  -6.74  -4.22  -460.617764    2      1      
iter:  28  18:24:48  -6.95  -4.16  -460.617605    2      1      
iter:  29  18:28:09  -7.21  -4.49  -460.617679    2      1      
iter:  30  18:31:29  -7.65  -4.42  -460.617677    2      1      

Converged after 30 iterations.

Dipole moment: (-93.895354, -51.876599, -0.318460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +106.150502
Potential:     -263.473823
External:        +0.000000
XC:            -325.651451
Entropy (-ST):   -1.852490
Local:          +23.283339
--------------------------
Free energy:   -461.543922
Extrapolated:  -460.617677

Fermi level: -6.64496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.70694    0.14448
  0   331     -6.68571    0.13344
  0   332     -6.64060    0.10869
  0   333     -6.59675    0.08484

  1   330     -6.71896    0.30089
  1   331     -6.70878    0.29082
  1   332     -6.68666    0.26789
  1   333     -6.55666    0.13002



Forces in eV/Ang:
  0 O    -0.00235   -0.02493    1.19000
  1 Rh    0.01111    0.01105   -0.95947
  2 Rh   -0.00613    0.00040    1.09833
  3 O    -1.20707    0.00092   -0.62319
  4 O     1.20402    0.00079   -0.62479
  5 O    -0.02019   -0.02082   -0.70983
  6 O     0.00627   -0.01000    0.65931
  7 Rh    0.01173   -0.03047   -0.05311
  8 Rh    0.05415    0.01289    0.17284
  9 O    -1.00535    0.00339    0.00530
 10 O     1.02542    0.00488    0.07074
 11 O     0.02762   -0.04998   -0.30514
 12 O    -0.03687   -0.08861    0.25656
 13 Rh    0.07176   -0.31248    0.04921
 14 Rh   -0.04269    0.26619   -0.03022
 15 O    -0.10059   -0.04897   -0.04374
 16 O     0.01406   -0.07617   -0.05906
 17 O     0.00432    0.16289   -0.04639
 18 O    -0.01036    0.02287   -0.01299
 19 Rh    0.24395   -0.14723    0.04748
 20 Rh   -0.14234   -0.19575   -0.09532
 21 O     0.09631    0.13737    0.06178
 22 O     0.05102   -0.16665   -0.04398
 23 O    -0.05809    0.12948   -0.05015
 24 O    -0.00138   -0.00215    1.21329
 25 Rh    0.00920   -0.01727   -0.94516
 26 Rh   -0.00646   -0.00091    1.08097
 27 O    -1.23497    0.01497   -0.62815
 28 O     1.23255    0.01534   -0.63004
 29 O    -0.01691    0.00028   -0.64177
 30 O     0.00692   -0.00125    0.73747
 31 Rh    0.02190    0.02359   -0.03149
 32 Rh    0.05233   -0.00171    0.18065
 33 O    -1.03141    0.02445   -0.02174
 34 O     1.04974    0.01581    0.03654
 35 O     0.00636    0.02129   -0.29165
 36 O     0.05399    0.15514    0.07901
 37 Rh    0.08415    0.11281    0.08379
 38 Rh    0.01107   -0.04756   -0.14471
 39 O    -0.03997    0.08574    0.06976
 40 O    -0.02996    0.26471   -0.11216
 41 O    -0.13077   -0.05740    0.04992
 42 O     0.01699    0.14825   -0.08256
 43 Rh   -0.04355   -0.02632    0.00858
 44 Rh   -0.08242    0.23776   -1.65108
 45 O     0.10194   -0.31092    0.14240
 46 O     0.07747    0.24745    0.45210
 47 O     0.07581   -0.11456    0.11682
 48 O    -0.00185    0.01898    1.19115
 49 Rh    0.00938    0.02147   -0.94383
 50 Rh   -0.00587   -0.00098    1.09806
 51 O    -1.23508   -0.01476   -0.62764
 52 O     1.23288   -0.01495   -0.62970
 53 O    -0.01909   -0.01937   -0.70811
 54 O     0.00644    0.02062    0.65897
 55 Rh    0.01699   -0.01933   -0.01463
 56 Rh    0.05623    0.09191    0.37801
 57 O    -1.04297   -0.00326    0.00758
 58 O     1.05845    0.00036    0.06311
 59 O     0.02958    0.09469   -0.26403
 60 O    -0.00452   -0.16719   -0.13454
 61 Rh   -0.00559   -0.00476   -0.07180
 62 Rh   -0.01614   -0.23205   -0.13899
 63 O     0.00062    0.05564   -0.00253
 64 O    -0.04191   -0.07182   -0.01108
 65 O     0.00609   -0.05219    0.06267
 66 O    -0.02585   -0.11994   -0.10569
 67 Rh   -0.22307    0.04940   -0.03674
 68 Rh   -0.10034    0.06760    0.10732
 69 O     0.25966    0.44947   -0.35009
 70 O     0.03512   -0.21855    0.12946
 71 O    -0.01348   -0.03996    0.19337
 72 N    -1.22106    3.97247   -1.34947
 73 O    -0.12656   -0.32013    1.06714
 74 N     1.11408   -3.87740    1.85562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.892999    4.742148   25.428102    ( 0.0000,  0.0000,  0.0000)
  73 O      3.496331    4.850061   22.966206    ( 0.0000,  0.0000,  0.0000)
  74 N      3.172526    3.751595   25.829046    ( 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  18:39:30  -1.86   +inf  -461.858792    33     1      
iter:   2  18:43:02  -1.91  -2.10  -486.296439    36     1      
iter:   3  18:46:34  -2.06  -1.42  -463.201994    3      1      
iter:   4  18:50:07  -2.85  -1.86  -460.970987    3      1      
iter:   5  18:53:38  -3.32  -2.50  -460.817663    3      1      
iter:   6  18:57:10  -3.53  -2.87  -460.783567    2      1      
iter:   7  19:00:41  -3.79  -2.91  -460.772040    3      1      
iter:   8  19:04:13  -4.09  -2.82  -460.761222    2      1      
iter:   9  19:07:45  -3.91  -3.15  -460.744943    3      1      
iter:  10  19:11:17  -3.84  -2.90  -460.734000    3      1      
iter:  11  19:14:49  -3.93  -2.91  -460.720097    3      1      
iter:  12  19:18:15  -4.12  -3.14  -460.716950    3      1      
iter:  13  19:21:31  -4.74  -3.26  -460.714202    2      1      
iter:  14  19:24:48  -5.22  -3.61  -460.713178    3      1      
iter:  15  19:28:05  -5.13  -3.58  -460.716598    3      1      
iter:  16  19:31:22  -5.16  -3.34  -460.712638    2      1      
iter:  17  19:34:39  -5.20  -3.79  -460.712030    3      1      
iter:  18  19:37:57  -5.54  -3.87  -460.711898    3      1      
iter:  19  19:41:13  -5.71  -3.82  -460.711419    3      1      
iter:  20  19:44:29  -5.56  -3.75  -460.710960    3      1      
iter:  21  19:47:45  -6.07  -3.96  -460.712140    3      1      
iter:  22  19:51:01  -6.03  -3.87  -460.710908    3      1      
iter:  23  19:54:17  -6.24  -4.06  -460.711146    2      1      
iter:  24  19:57:28  -6.31  -4.32  -460.710968    2      1      
iter:  25  20:00:43  -7.05  -4.33  -460.711043    2      1      
iter:  26  20:03:52  -6.85  -4.23  -460.711223    2      1      
iter:  27  20:07:00  -6.85  -4.46  -460.711130    2      1      
iter:  28  20:10:09  -6.84  -4.67  -460.711214    2      1      
iter:  29  20:13:18  -7.35  -4.74  -460.711247    2      1      
iter:  30  20:16:26  -7.70  -4.69  -460.711138    2      1      

Converged after 30 iterations.

Dipole moment: (-93.895722, -51.875860, -0.324311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:       +100.857237
Potential:     -259.280279
External:        +0.000000
XC:            -324.638129
Entropy (-ST):   -1.852263
Local:          +23.276164
--------------------------
Free energy:   -461.637270
Extrapolated:  -460.711138

Fermi level: -6.65072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.71308    0.14467
  0   331     -6.69135    0.13338
  0   332     -6.64573    0.10834
  0   333     -6.60300    0.08510

  1   330     -6.72447    0.30064
  1   331     -6.71456    0.29084
  1   332     -6.69311    0.26864
  1   333     -6.56094    0.12867



Forces in eV/Ang:
  0 O    -0.00234   -0.02478    1.18936
  1 Rh    0.01099    0.01081   -0.96246
  2 Rh   -0.00610    0.00038    1.09857
  3 O    -1.20655    0.00091   -0.62772
  4 O     1.20351    0.00076   -0.62937
  5 O    -0.02041   -0.02079   -0.70960
  6 O     0.00605   -0.00995    0.66567
  7 Rh    0.01197   -0.03022   -0.05029
  8 Rh    0.05450    0.01304    0.17280
  9 O    -1.00595    0.00335    0.00624
 10 O     1.02584    0.00483    0.07169
 11 O     0.02772   -0.05001   -0.30463
 12 O    -0.03679   -0.08611    0.25891
 13 Rh    0.07238   -0.31178    0.04954
 14 Rh   -0.04279    0.26634   -0.03109
 15 O    -0.10011   -0.04876   -0.04498
 16 O     0.01363   -0.07605   -0.05994
 17 O     0.00342    0.16001   -0.04680
 18 O    -0.01020    0.02138   -0.01288
 19 Rh    0.24218   -0.14677    0.04710
 20 Rh   -0.14315   -0.18158   -0.10138
 21 O     0.09387    0.13510    0.06709
 22 O     0.05492   -0.17007   -0.03640
 23 O    -0.05813    0.12787   -0.06275
 24 O    -0.00138   -0.00242    1.21260
 25 Rh    0.00922   -0.01725   -0.94822
 26 Rh   -0.00644   -0.00089    1.08116
 27 O    -1.23448    0.01496   -0.63270
 28 O     1.23205    0.01533   -0.63465
 29 O    -0.01705    0.00056   -0.64206
 30 O     0.00672   -0.00126    0.74383
 31 Rh    0.02202    0.02340   -0.02861
 32 Rh    0.05233   -0.00285    0.18181
 33 O    -1.03195    0.02447   -0.02108
 34 O     1.05029    0.01588    0.03720
 35 O     0.00651    0.02103   -0.29096
 36 O     0.05388    0.15258    0.07885
 37 Rh    0.08034    0.11487    0.08463
 38 Rh    0.01141   -0.04742   -0.14605
 39 O    -0.04053    0.08484    0.06621
 40 O    -0.02894    0.26424   -0.11461
 41 O    -0.12539   -0.05312    0.04327
 42 O     0.01692    0.14718   -0.08346
 43 Rh   -0.04367   -0.02453    0.01252
 44 Rh   -0.06507    0.24060   -1.57828
 45 O     0.11649   -0.32350    0.10903
 46 O     0.06338    0.22958    0.41805
 47 O     0.07362   -0.11459    0.10209
 48 O    -0.00183    0.01905    1.19045
 49 Rh    0.00933    0.02161   -0.94674
 50 Rh   -0.00583   -0.00092    1.09818
 51 O    -1.23450   -0.01474   -0.63217
 52 O     1.23228   -0.01494   -0.63424
 53 O    -0.01930   -0.01938   -0.70903
 54 O     0.00619    0.02054    0.66541
 55 Rh    0.01689   -0.01925   -0.01189
 56 Rh    0.05670    0.09250    0.37993
 57 O    -1.04329   -0.00322    0.00848
 58 O     1.05887    0.00044    0.06410
 59 O     0.02968    0.09468   -0.26318
 60 O    -0.00498   -0.16503   -0.13463
 61 Rh   -0.00699   -0.00680   -0.07395
 62 Rh   -0.01611   -0.23159   -0.14046
 63 O     0.00124    0.05560   -0.00401
 64 O    -0.04234   -0.07238   -0.01214
 65 O     0.00579   -0.05344    0.05417
 66 O    -0.02615   -0.12114   -0.10579
 67 Rh   -0.21625    0.05062   -0.04413
 68 Rh   -0.10301    0.08568    0.10824
 69 O     0.21648    0.39553   -0.29680
 70 O     0.05634   -0.23710    0.15070
 71 O    -0.01356   -0.03752    0.18674
 72 N    -0.12966    0.11592    0.40477
 73 O    -0.15195   -0.22981    0.92913
 74 N     0.00335   -0.08788    0.00812

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887067    4.747254   25.442221    ( 0.0000,  0.0000,  0.0000)
  73 O      3.493572    4.839768   22.982885    ( 0.0000,  0.0000,  0.0000)
  74 N      3.176618    3.741962   25.827426    ( 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  20:23:53  -2.60   +inf  -461.788202    4      1      
iter:   2  20:27:10  -1.95  -2.12  -491.426872    3      1      
iter:   3  20:30:27  -2.10  -1.40  -462.025858    3      1      
iter:   4  20:33:44  -3.06  -2.02  -460.916413    3      1      
iter:   5  20:37:01  -3.41  -2.50  -460.766858    3      1      
iter:   6  20:40:18  -3.90  -2.97  -460.747996    3      1      
iter:   7  20:43:36  -4.26  -2.99  -460.737928    3      1      
iter:   8  20:46:53  -4.62  -3.07  -460.731863    3      1      
iter:   9  20:50:11  -4.83  -3.47  -460.733236    3      1      
iter:  10  20:53:28  -5.04  -3.10  -460.730576    3      1      
iter:  11  20:56:46  -5.12  -3.19  -460.726808    3      1      
iter:  12  21:00:03  -4.64  -3.42  -460.726932    3      1      
iter:  13  21:03:20  -5.18  -3.65  -460.725920    2      1      
iter:  14  21:06:37  -5.20  -3.40  -460.725783    3      1      
iter:  15  21:09:53  -5.77  -3.89  -460.726077    2      1      
iter:  16  21:13:10  -6.05  -3.92  -460.725305    2      1      
iter:  17  21:16:26  -6.02  -3.97  -460.725044    3      1      
iter:  18  21:19:42  -5.95  -3.94  -460.725110    3      1      
iter:  19  21:22:58  -6.03  -4.18  -460.725057    2      1      
iter:  20  21:26:13  -6.47  -4.42  -460.725267    2      1      
iter:  21  21:29:30  -6.74  -4.13  -460.724961    2      1      
iter:  22  21:32:35  -6.87  -4.31  -460.725249    2      1      
iter:  23  21:35:39  -6.66  -4.42  -460.725156    2      1      
iter:  24  21:38:44  -7.03  -4.80  -460.725151    2      1      
iter:  25  21:41:45  -7.34  -5.00  -460.725060    2      1      
iter:  26  21:44:46  -7.42  -4.85  -460.725118    2      1      

Converged after 26 iterations.

Dipole moment: (-93.896262, -51.875667, -0.339437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.996007
Potential:     -256.989558
External:        +0.000000
XC:            -324.094449
Entropy (-ST):   -1.852896
Local:          +23.289330
--------------------------
Free energy:   -461.651566
Extrapolated:  -460.725118

Fermi level: -6.66376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.72612    0.14468
  0   331     -6.70602    0.13424
  0   332     -6.65868    0.10829
  0   333     -6.61607    0.08511

  1   330     -6.73741    0.30054
  1   331     -6.72741    0.29065
  1   332     -6.70634    0.26883
  1   333     -6.57353    0.12826



Forces in eV/Ang:
  0 O    -0.00234   -0.02473    1.18972
  1 Rh    0.01096    0.01073   -0.96304
  2 Rh   -0.00610    0.00049    1.09953
  3 O    -1.20717    0.00089   -0.62661
  4 O     1.20412    0.00075   -0.62823
  5 O    -0.02040   -0.02081   -0.70919
  6 O     0.00590   -0.01001    0.66362
  7 Rh    0.01202   -0.03012   -0.05128
  8 Rh    0.05470    0.01334    0.17136
  9 O    -1.00625    0.00334    0.00596
 10 O     1.02608    0.00480    0.07149
 11 O     0.02781   -0.04998   -0.30487
 12 O    -0.03677   -0.08468    0.25926
 13 Rh    0.07272   -0.31148    0.04890
 14 Rh   -0.04276    0.26660   -0.03117
 15 O    -0.10027   -0.04874   -0.04501
 16 O     0.01385   -0.07606   -0.06021
 17 O     0.00343    0.15939   -0.04576
 18 O    -0.01003    0.02098   -0.01418
 19 Rh    0.24147   -0.14672    0.04810
 20 Rh   -0.14418   -0.16364   -0.10341
 21 O     0.09551    0.13426    0.06295
 22 O     0.05397   -0.17100   -0.03990
 23 O    -0.05809    0.12744   -0.06723
 24 O    -0.00140   -0.00251    1.21298
 25 Rh    0.00925   -0.01709   -0.94881
 26 Rh   -0.00644   -0.00089    1.08215
 27 O    -1.23516    0.01496   -0.63155
 28 O     1.23271    0.01533   -0.63347
 29 O    -0.01698    0.00067   -0.64188
 30 O     0.00656   -0.00125    0.74175
 31 Rh    0.02201    0.02350   -0.02959
 32 Rh    0.05227   -0.00325    0.18042
 33 O    -1.03226    0.02448   -0.02136
 34 O     1.05064    0.01590    0.03697
 35 O     0.00654    0.02094   -0.29119
 36 O     0.05381    0.15170    0.08037
 37 Rh    0.07817    0.11358    0.08749
 38 Rh    0.01151   -0.04741   -0.14540
 39 O    -0.04065    0.08456    0.06601
 40 O    -0.02859    0.26433   -0.11471
 41 O    -0.12162   -0.05254    0.04340
 42 O     0.01650    0.14663   -0.08450
 43 Rh   -0.04293   -0.02521    0.01810
 44 Rh   -0.01109    0.26370   -1.10063
 45 O     0.12010   -0.32512    0.10150
 46 O     0.05480    0.21746    0.40748
 47 O     0.07323   -0.11472    0.09417
 48 O    -0.00184    0.01908    1.19079
 49 Rh    0.00935    0.02149   -0.94726
 50 Rh   -0.00583   -0.00101    1.09910
 51 O    -1.23513   -0.01474   -0.63102
 52 O     1.23289   -0.01493   -0.63305
 53 O    -0.01929   -0.01933   -0.70897
 54 O     0.00604    0.02059    0.66339
 55 Rh    0.01681   -0.01939   -0.01294
 56 Rh    0.05692    0.09244    0.37913
 57 O    -1.04353   -0.00319    0.00829
 58 O     1.05919    0.00048    0.06398
 59 O     0.02977    0.09463   -0.26333
 60 O    -0.00517   -0.16492   -0.13495
 61 Rh   -0.00848   -0.00522   -0.07187
 62 Rh   -0.01606   -0.23158   -0.14067
 63 O     0.00154    0.05562   -0.00366
 64 O    -0.04250   -0.07276   -0.01153
 65 O     0.00585   -0.05455    0.05198
 66 O    -0.02632   -0.12138   -0.10719
 67 Rh   -0.21319    0.05193   -0.04187
 68 Rh   -0.10437    0.07920    0.11096
 69 O     0.19856    0.37111   -0.27757
 70 O     0.06115   -0.23972    0.15725
 71 O    -0.01363   -0.03643    0.18276
 72 N     0.24687   -1.16222    0.86566
 73 O    -0.16815   -0.21793    0.41463
 74 N    -0.35194    1.15005   -0.43685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882642    4.745473   25.460220    ( 0.0000,  0.0000,  0.0000)
  73 O      3.489325    4.827854   22.998725    ( 0.0000,  0.0000,  0.0000)
  74 N      3.178044    3.739859   25.824544    ( 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  21:51:47  -2.76   +inf  -460.792480    3      1      
iter:   2  21:54:56  -3.22  -2.87  -460.836926    3      1      
iter:   3  21:58:03  -3.64  -2.66  -460.818373    3      1      
iter:   4  22:01:10  -3.99  -2.68  -460.782496    3      1      
iter:   5  22:04:16  -4.37  -2.74  -460.746450    3      1      
iter:   6  22:07:24  -4.82  -3.68  -460.747255    3      1      
iter:   7  22:10:32  -4.86  -3.58  -460.744912    3      1      
iter:   8  22:13:39  -4.64  -3.81  -460.744191    3      1      
iter:   9  22:16:47  -5.16  -3.87  -460.743246    2      1      
iter:  10  22:19:54  -5.22  -3.90  -460.744212    3      1      
iter:  11  22:23:02  -5.30  -3.85  -460.743612    2      1      
iter:  12  22:26:09  -5.91  -4.14  -460.743375    2      1      
iter:  13  22:29:17  -6.31  -4.33  -460.743288    2      1      
iter:  14  22:32:24  -6.38  -4.13  -460.743370    2      1      
iter:  15  22:35:32  -6.34  -4.15  -460.743492    2      1      
iter:  16  22:38:40  -6.51  -4.34  -460.743220    2      1      
iter:  17  22:41:45  -6.59  -4.32  -460.743441    2      1      
iter:  18  22:44:48  -6.89  -4.74  -460.743280    2      1      
iter:  19  22:47:52  -6.97  -4.61  -460.743345    2      1      
iter:  20  22:50:57  -7.04  -4.79  -460.743424    2      1      
iter:  21  22:54:01  -7.35  -4.58  -460.743427    2      1      
iter:  22  22:57:05  -7.54  -4.89  -460.743354    2      1      

Converged after 22 iterations.

Dipole moment: (-93.897040, -51.875502, -0.351859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.419215
Potential:     -256.491619
External:        +0.000000
XC:            -324.045369
Entropy (-ST):   -1.853605
Local:          +23.301222
--------------------------
Free energy:   -461.670156
Extrapolated:  -460.743354

Fermi level: -6.67432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.73684    0.14475
  0   331     -6.71770    0.13484
  0   332     -6.66901    0.10817
  0   333     -6.62673    0.08516

  1   330     -6.74794    0.30052
  1   331     -6.73768    0.29036
  1   332     -6.71714    0.26909
  1   333     -6.58346    0.12769



Forces in eV/Ang:
  0 O    -0.00231   -0.02471    1.18848
  1 Rh    0.01089    0.01064   -0.96404
  2 Rh   -0.00610    0.00036    1.09802
  3 O    -1.20670    0.00089   -0.62787
  4 O     1.20365    0.00074   -0.62950
  5 O    -0.02045   -0.02088   -0.70922
  6 O     0.00600   -0.01007    0.66551
  7 Rh    0.01209   -0.03003   -0.05029
  8 Rh    0.05495    0.01332    0.17189
  9 O    -1.00605    0.00333    0.00639
 10 O     1.02580    0.00478    0.07193
 11 O     0.02764   -0.05003   -0.30467
 12 O    -0.03671   -0.08348    0.25910
 13 Rh    0.07310   -0.31114    0.04932
 14 Rh   -0.04273    0.26663   -0.03038
 15 O    -0.10027   -0.04871   -0.04494
 16 O     0.01392   -0.07606   -0.05997
 17 O     0.00327    0.15776   -0.04483
 18 O    -0.01009    0.02020   -0.01519
 19 Rh    0.24032   -0.14653    0.06025
 20 Rh   -0.14518   -0.14676   -0.09494
 21 O     0.09550    0.13357    0.06449
 22 O     0.05458   -0.17188   -0.03780
 23 O    -0.05757    0.12775   -0.06338
 24 O    -0.00140   -0.00261    1.21167
 25 Rh    0.00926   -0.01716   -0.94984
 26 Rh   -0.00645   -0.00088    1.08053
 27 O    -1.23470    0.01494   -0.63290
 28 O     1.23224    0.01530   -0.63482
 29 O    -0.01698    0.00077   -0.64223
 30 O     0.00669   -0.00126    0.74383
 31 Rh    0.02203    0.02330   -0.02856
 32 Rh    0.05223   -0.00370    0.18117
 33 O    -1.03204    0.02452   -0.02101
 34 O     1.05045    0.01595    0.03732
 35 O     0.00644    0.02083   -0.29091
 36 O     0.05378    0.15072    0.08064
 37 Rh    0.07571    0.11176    0.09015
 38 Rh    0.01175   -0.04730   -0.14415
 39 O    -0.04067    0.08414    0.06537
 40 O    -0.02831    0.26430   -0.11456
 41 O    -0.11742   -0.05124    0.04158
 42 O     0.01631    0.14631   -0.08567
 43 Rh   -0.04134   -0.02629    0.03487
 44 Rh    0.03287    0.27620   -0.66456
 45 O     0.12261   -0.32826    0.10242
 46 O     0.04708    0.20398    0.40476
 47 O     0.07430   -0.11580    0.09580
 48 O    -0.00182    0.01915    1.18953
 49 Rh    0.00934    0.02161   -0.94823
 50 Rh   -0.00582   -0.00087    1.09754
 51 O    -1.23465   -0.01472   -0.63236
 52 O     1.23238   -0.01491   -0.63438
 53 O    -0.01931   -0.01923   -0.70942
 54 O     0.00613    0.02066    0.66531
 55 Rh    0.01674   -0.01924   -0.01198
 56 Rh    0.05720    0.09276    0.38038
 57 O    -1.04324   -0.00320    0.00874
 58 O     1.05896    0.00049    0.06446
 59 O     0.02961    0.09468   -0.26298
 60 O    -0.00533   -0.16447   -0.13591
 61 Rh   -0.01009   -0.00330   -0.06991
 62 Rh   -0.01600   -0.23140   -0.14006
 63 O     0.00197    0.05571   -0.00335
 64 O    -0.04280   -0.07308   -0.01075
 65 O     0.00582   -0.05487    0.05010
 66 O    -0.02666   -0.12166   -0.10822
 67 Rh   -0.20880    0.05373   -0.02991
 68 Rh   -0.10601    0.07508    0.12324
 69 O     0.17885    0.34650   -0.25001
 70 O     0.06666   -0.24160    0.17147
 71 O    -0.01343   -0.03506    0.18660
 72 N     0.07309   -0.52042    0.57920
 73 O    -0.19929   -0.15792   -0.08750
 74 N    -0.17763    0.50776   -0.17099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882092    4.741102   25.464749    ( 0.0000,  0.0000,  0.0000)
  73 O      3.484881    4.825524   23.006161    ( 0.0000,  0.0000,  0.0000)
  74 N      3.177334    3.742700   25.827243    ( 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  23:07:31  -3.42   +inf  -460.756903    3      1      
iter:   2  23:10:38  -3.68  -2.96  -461.154004    3      1      
iter:   3  23:13:46  -3.97  -2.28  -460.772701    3      1      
iter:   4  23:16:52  -4.33  -2.93  -460.762009    3      1      
iter:   5  23:19:59  -4.86  -3.04  -460.749721    3      1      
iter:   6  23:23:06  -5.41  -3.75  -460.751048    3      1      
iter:   7  23:26:13  -5.08  -3.48  -460.747708    3      1      
iter:   8  23:29:20  -4.70  -3.70  -460.747667    3      1      
iter:   9  23:32:28  -5.01  -3.53  -460.746575    3      1      
iter:  10  23:35:35  -5.64  -3.82  -460.745904    2      1      
iter:  11  23:38:43  -5.92  -4.03  -460.745696    2      1      
iter:  12  23:41:51  -6.66  -4.32  -460.745842    2      1      
iter:  13  23:44:59  -6.50  -4.26  -460.745732    2      1      
iter:  14  23:48:06  -6.44  -4.37  -460.746075    2      1      
iter:  15  23:51:13  -6.59  -4.16  -460.745660    2      1      
iter:  16  23:54:20  -6.56  -4.50  -460.745878    2      1      
iter:  17  23:57:21  -6.75  -4.45  -460.745684    2      1      
iter:  18  00:00:22  -7.22  -4.76  -460.745756    2      1      
iter:  19  00:03:23  -7.59  -4.84  -460.745755    2      1      

Converged after 19 iterations.

Dipole moment: (-93.897292, -51.874986, -0.360755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +98.121643
Potential:     -257.055330
External:        +0.000000
XC:            -324.195504
Entropy (-ST):   -1.853894
Local:          +23.310383
--------------------------
Free energy:   -461.672703
Extrapolated:  -460.745755

Fermi level: -6.68213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74472    0.14479
  0   331     -6.72621    0.13521
  0   332     -6.67675    0.10812
  0   333     -6.63456    0.08517

  1   330     -6.75564    0.30041
  1   331     -6.74542    0.29028
  1   332     -6.72505    0.26919
  1   333     -6.59100    0.12744



Forces in eV/Ang:
  0 O    -0.00231   -0.02459    1.18869
  1 Rh    0.01085    0.01064   -0.96445
  2 Rh   -0.00609    0.00053    1.09739
  3 O    -1.20669    0.00090   -0.62814
  4 O     1.20365    0.00075   -0.62976
  5 O    -0.02044   -0.02081   -0.70877
  6 O     0.00602   -0.00998    0.66497
  7 Rh    0.01214   -0.02999   -0.05055
  8 Rh    0.05511    0.01358    0.17150
  9 O    -1.00601    0.00333    0.00601
 10 O     1.02571    0.00478    0.07156
 11 O     0.02756   -0.04993   -0.30495
 12 O    -0.03673   -0.08268    0.25907
 13 Rh    0.07332   -0.31106    0.04889
 14 Rh   -0.04271    0.26675   -0.03093
 15 O    -0.10019   -0.04870   -0.04557
 16 O     0.01389   -0.07604   -0.06063
 17 O     0.00337    0.15718   -0.04547
 18 O    -0.01013    0.02032   -0.01563
 19 Rh    0.23971   -0.14657    0.06288
 20 Rh   -0.14614   -0.14048   -0.09061
 21 O     0.09605    0.13338    0.06412
 22 O     0.05421   -0.17216   -0.03819
 23 O    -0.05753    0.12810   -0.06597
 24 O    -0.00142   -0.00264    1.21197
 25 Rh    0.00927   -0.01698   -0.95026
 26 Rh   -0.00644   -0.00089    1.07999
 27 O    -1.23470    0.01497   -0.63307
 28 O     1.23223    0.01533   -0.63498
 29 O    -0.01693    0.00079   -0.64192
 30 O     0.00673   -0.00127    0.74317
 31 Rh    0.02199    0.02345   -0.02882
 32 Rh    0.05216   -0.00381    0.18079
 33 O    -1.03200    0.02454   -0.02135
 34 O     1.05045    0.01599    0.03699
 35 O     0.00637    0.02081   -0.29129
 36 O     0.05368    0.15044    0.08087
 37 Rh    0.07422    0.11132    0.09038
 38 Rh    0.01189   -0.04732   -0.14478
 39 O    -0.04059    0.08391    0.06445
 40 O    -0.02818    0.26439   -0.11516
 41 O    -0.11484   -0.05158    0.03938
 42 O     0.01604    0.14606   -0.08584
 43 Rh   -0.03957   -0.02658    0.04061
 44 Rh    0.04717    0.28119   -0.49935
 45 O     0.12151   -0.32457    0.10976
 46 O     0.04380    0.19774    0.40504
 47 O     0.07363   -0.11583    0.09238
 48 O    -0.00182    0.01905    1.18972
 49 Rh    0.00935    0.02142   -0.94864
 50 Rh   -0.00581   -0.00102    1.09689
 51 O    -1.23464   -0.01475   -0.63253
 52 O     1.23237   -0.01494   -0.63454
 53 O    -0.01930   -0.01929   -0.70907
 54 O     0.00616    0.02058    0.66479
 55 Rh    0.01668   -0.01941   -0.01223
 56 Rh    0.05738    0.09255    0.38013
 57 O    -1.04318   -0.00322    0.00842
 58 O     1.05895    0.00046    0.06416
 59 O     0.02953    0.09458   -0.26321
 60 O    -0.00543   -0.16483   -0.13615
 61 Rh   -0.01130   -0.00278   -0.07021
 62 Rh   -0.01596   -0.23140   -0.14075
 63 O     0.00209    0.05588   -0.00427
 64 O    -0.04272   -0.07325   -0.01135
 65 O     0.00593   -0.05458    0.04841
 66 O    -0.02679   -0.12174   -0.10865
 67 Rh   -0.20623    0.05422   -0.02444
 68 Rh   -0.10710    0.07160    0.12927
 69 O     0.17223    0.33646   -0.23422
 70 O     0.06632   -0.23814    0.17659
 71 O    -0.01345   -0.03523    0.18381
 72 N    -0.18232    0.38722    0.22386
 73 O    -0.21345   -0.17145   -0.27112
 74 N     0.09620   -0.38883    0.15481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882521    4.738611   25.468159    ( 0.0000,  0.0000,  0.0000)
  73 O      3.477269    4.825464   23.015841    ( 0.0000,  0.0000,  0.0000)
  74 N      3.177682    3.742346   25.829841    ( 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  00:10:23  -3.48   +inf  -460.763462    3      1      
iter:   2  00:13:31  -3.66  -3.09  -460.999430    2      1      
iter:   3  00:16:38  -3.63  -2.35  -461.041298    3      1      
iter:   4  00:19:45  -3.98  -2.32  -460.750305    3      1      
iter:   5  00:22:52  -4.78  -3.29  -460.745146    3      1      
iter:   6  00:25:59  -5.55  -3.70  -460.744963    3      1      
iter:   7  00:29:07  -5.83  -3.83  -460.744194    2      1      
iter:   8  00:32:15  -5.71  -4.08  -460.743744    3      1      
iter:   9  00:35:23  -5.68  -3.99  -460.743109    2      1      
iter:  10  00:38:29  -5.83  -4.19  -460.743743    3      1      
iter:  11  00:41:36  -5.79  -4.12  -460.743256    2      1      
iter:  12  00:44:43  -6.38  -4.20  -460.743388    2      1      
iter:  13  00:47:51  -6.65  -4.42  -460.743210    2      1      
iter:  14  00:50:58  -7.00  -4.59  -460.743354    2      1      
iter:  15  00:54:06  -7.06  -4.40  -460.743210    2      1      
iter:  16  00:57:13  -6.97  -4.68  -460.743133    2      1      
iter:  17  01:00:17  -7.37  -4.55  -460.743244    2      1      
iter:  18  01:03:21  -7.32  -4.79  -460.743195    2      1      
iter:  19  01:06:24  -7.41  -4.59  -460.743135    2      1      

Converged after 19 iterations.

Dipole moment: (-93.897011, -51.875020, -0.366828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.969545
Potential:     -256.934561
External:        +0.000000
XC:            -324.167442
Entropy (-ST):   -1.854659
Local:          +23.316653
--------------------------
Free energy:   -461.670465
Extrapolated:  -460.743135

Fermi level: -6.68684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74972    0.14494
  0   331     -6.73086    0.13518
  0   332     -6.68108    0.10791
  0   333     -6.63937    0.08522

  1   330     -6.76028    0.30034
  1   331     -6.75012    0.29028
  1   332     -6.73005    0.26950
  1   333     -6.59504    0.12683



Forces in eV/Ang:
  0 O    -0.00229   -0.02460    1.19003
  1 Rh    0.01077    0.01062   -0.96300
  2 Rh   -0.00608    0.00047    1.09991
  3 O    -1.20663    0.00089   -0.62725
  4 O     1.20360    0.00074   -0.62887
  5 O    -0.02052   -0.02087   -0.70945
  6 O     0.00590   -0.01002    0.66573
  7 Rh    0.01229   -0.03000   -0.05030
  8 Rh    0.05545    0.01353    0.17172
  9 O    -1.00621    0.00333    0.00602
 10 O     1.02580    0.00478    0.07159
 11 O     0.02762   -0.04995   -0.30487
 12 O    -0.03692   -0.08253    0.25910
 13 Rh    0.07371   -0.31105    0.05024
 14 Rh   -0.04264    0.26674   -0.02924
 15 O    -0.10014   -0.04870   -0.04469
 16 O     0.01396   -0.07604   -0.05975
 17 O     0.00321    0.15657   -0.04399
 18 O    -0.01024    0.01987   -0.01584
 19 Rh    0.23853   -0.14651    0.06265
 20 Rh   -0.14778   -0.13333   -0.09422
 21 O     0.09713    0.13306    0.05926
 22 O     0.05405   -0.17254   -0.04140
 23 O    -0.05771    0.12677   -0.07013
 24 O    -0.00143   -0.00264    1.21325
 25 Rh    0.00928   -0.01703   -0.94882
 26 Rh   -0.00645   -0.00088    1.08248
 27 O    -1.23468    0.01496   -0.63220
 28 O     1.23218    0.01531   -0.63409
 29 O    -0.01695    0.00080   -0.64260
 30 O     0.00662   -0.00126    0.74404
 31 Rh    0.02198    0.02341   -0.02851
 32 Rh    0.05215   -0.00382    0.18101
 33 O    -1.03214    0.02457   -0.02138
 34 O     1.05064    0.01602    0.03701
 35 O     0.00647    0.02080   -0.29109
 36 O     0.05359    0.15041    0.08177
 37 Rh    0.07200    0.11067    0.09259
 38 Rh    0.01212   -0.04733   -0.14302
 39 O    -0.04057    0.08358    0.06504
 40 O    -0.02792    0.26452   -0.11421
 41 O    -0.11013   -0.05197    0.03726
 42 O     0.01543    0.14608   -0.08610
 43 Rh   -0.03730   -0.02647    0.04045
 44 Rh    0.06747    0.29231   -0.25819
 45 O     0.11725   -0.31415    0.11552
 46 O     0.04118    0.19120    0.39756
 47 O     0.07015   -0.11509    0.08521
 48 O    -0.00180    0.01906    1.19107
 49 Rh    0.00935    0.02149   -0.94719
 50 Rh   -0.00581   -0.00098    1.09941
 51 O    -1.23462   -0.01474   -0.63166
 52 O     1.23232   -0.01493   -0.63365
 53 O    -0.01938   -0.01924   -0.70979
 54 O     0.00603    0.02059    0.66555
 55 Rh    0.01665   -0.01937   -0.01194
 56 Rh    0.05773    0.09261    0.38041
 57 O    -1.04330   -0.00324    0.00840
 58 O     1.05914    0.00044    0.06418
 59 O     0.02957    0.09457   -0.26316
 60 O    -0.00571   -0.16484   -0.13625
 61 Rh   -0.01327   -0.00191   -0.06805
 62 Rh   -0.01588   -0.23135   -0.13909
 63 O     0.00209    0.05620   -0.00370
 64 O    -0.04248   -0.07341   -0.01043
 65 O     0.00585   -0.05419    0.04944
 66 O    -0.02703   -0.12150   -0.10888
 67 Rh   -0.20302    0.05391   -0.02261
 68 Rh   -0.10870    0.06489    0.12771
 69 O     0.16452    0.32161   -0.22504
 70 O     0.06484   -0.23257    0.17052
 71 O    -0.01353   -0.03460    0.18038
 72 N    -0.26463    0.65264    0.10859
 73 O    -0.20586   -0.19357   -0.54421
 74 N     0.19330   -0.67439    0.24423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                   O              
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885837    4.735220   25.469602    ( 0.0000,  0.0000,  0.0000)
  73 O      3.461812    4.827499   23.028179    ( 0.0000,  0.0000,  0.0000)
  74 N      3.178237    3.741100   25.833538    ( 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  01:18:31  -3.09   +inf  -460.983036    3      1      
iter:   2  01:21:39  -2.52  -2.42  -470.237408    3      1      
iter:   3  01:24:47  -2.66  -1.59  -461.117345    3      1      
iter:   4  01:27:53  -3.48  -2.29  -460.787492    3      1      
iter:   5  01:31:00  -4.02  -2.80  -460.746545    3      1      
iter:   6  01:34:06  -4.56  -3.21  -460.740756    3      1      
iter:   7  01:37:12  -5.17  -3.57  -460.739172    2      1      
iter:   8  01:40:19  -5.32  -3.73  -460.736875    2      1      
iter:   9  01:43:26  -5.73  -3.86  -460.738438    2      1      
iter:  10  01:46:33  -5.90  -3.68  -460.736763    2      1      
iter:  11  01:49:40  -5.63  -3.80  -460.736297    2      1      
iter:  12  01:52:46  -6.11  -3.91  -460.736125    2      1      
iter:  13  01:55:53  -5.74  -4.03  -460.736235    2      1      
iter:  14  01:58:59  -5.86  -4.24  -460.736000    2      1      
iter:  15  02:02:05  -6.36  -4.30  -460.736248    2      1      
iter:  16  02:05:11  -6.86  -4.42  -460.736012    2      1      
iter:  17  02:08:18  -6.87  -4.28  -460.736096    2      1      
iter:  18  02:11:24  -6.92  -4.56  -460.736036    2      1      
iter:  19  02:14:29  -6.92  -4.69  -460.735994    2      1      
iter:  20  02:17:30  -7.12  -4.60  -460.736016    2      1      
iter:  21  02:20:29  -7.26  -4.74  -460.736033    2      1      
iter:  22  02:23:29  -7.55  -4.89  -460.735984    2      1      

Converged after 22 iterations.

Dipole moment: (-93.895981, -51.875075, -0.375204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.542146
Potential:     -256.572390
External:        +0.000000
XC:            -324.099318
Entropy (-ST):   -1.855338
Local:          +23.321248
--------------------------
Free energy:   -461.663653
Extrapolated:  -460.735984

Fermi level: -6.69431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75758    0.14513
  0   331     -6.73886    0.13546
  0   332     -6.68825    0.10775
  0   333     -6.64691    0.08526

  1   330     -6.76741    0.30001
  1   331     -6.75752    0.29021
  1   332     -6.73784    0.26984
  1   333     -6.60170    0.12610



Forces in eV/Ang:
  0 O    -0.00227   -0.02461    1.18959
  1 Rh    0.01065    0.01061   -0.96293
  2 Rh   -0.00607    0.00047    1.09932
  3 O    -1.20677    0.00089   -0.62746
  4 O     1.20374    0.00074   -0.62906
  5 O    -0.02052   -0.02089   -0.70924
  6 O     0.00605   -0.01004    0.66646
  7 Rh    0.01247   -0.03002   -0.05056
  8 Rh    0.05594    0.01351    0.17184
  9 O    -1.00606    0.00334    0.00632
 10 O     1.02549    0.00478    0.07195
 11 O     0.02730   -0.04993   -0.30452
 12 O    -0.03712   -0.08212    0.25868
 13 Rh    0.07443   -0.31103    0.04975
 14 Rh   -0.04256    0.26670   -0.02983
 15 O    -0.10002   -0.04870   -0.04503
 16 O     0.01408   -0.07604   -0.05999
 17 O     0.00301    0.15651   -0.04509
 18 O    -0.01070    0.01995   -0.01638
 19 Rh    0.23680   -0.14653    0.06558
 20 Rh   -0.15038   -0.12676   -0.09042
 21 O     0.09782    0.13300    0.05678
 22 O     0.05391   -0.17264   -0.04280
 23 O    -0.05734    0.12667   -0.06900
 24 O    -0.00145   -0.00262    1.21281
 25 Rh    0.00930   -0.01699   -0.94873
 26 Rh   -0.00646   -0.00087    1.08189
 27 O    -1.23485    0.01497   -0.63243
 28 O     1.23230    0.01530   -0.63426
 29 O    -0.01686    0.00080   -0.64250
 30 O     0.00686   -0.00124    0.74477
 31 Rh    0.02187    0.02338   -0.02881
 32 Rh    0.05198   -0.00378    0.18097
 33 O    -1.03187    0.02458   -0.02107
 34 O     1.05050    0.01605    0.03741
 35 O     0.00627    0.02081   -0.29082
 36 O     0.05343    0.15044    0.08186
 37 Rh    0.06844    0.10996    0.09356
 38 Rh    0.01251   -0.04731   -0.14303
 39 O    -0.04021    0.08316    0.06441
 40 O    -0.02780    0.26498   -0.11383
 41 O    -0.10137   -0.05279    0.03421
 42 O     0.01481    0.14617   -0.08629
 43 Rh   -0.03046   -0.02724    0.04408
 44 Rh    0.07254    0.30629   -0.00178
 45 O     0.10925   -0.29849    0.13188
 46 O     0.03715    0.17999    0.39312
 47 O     0.07003   -0.11514    0.08344
 48 O    -0.00178    0.01906    1.19064
 49 Rh    0.00937    0.02145   -0.94710
 50 Rh   -0.00580   -0.00098    1.09883
 51 O    -1.23479   -0.01473   -0.63189
 52 O     1.23244   -0.01491   -0.63381
 53 O    -0.01938   -0.01921   -0.70955
 54 O     0.00617    0.02060    0.66628
 55 Rh    0.01651   -0.01932   -0.01223
 56 Rh    0.05823    0.09256    0.38047
 57 O    -1.04305   -0.00325    0.00870
 58 O     1.05902    0.00042    0.06458
 59 O     0.02925    0.09456   -0.26278
 60 O    -0.00607   -0.16541   -0.13664
 61 Rh   -0.01653   -0.00092   -0.06685
 62 Rh   -0.01580   -0.23131   -0.13974
 63 O     0.00236    0.05664   -0.00441
 64 O    -0.04229   -0.07388   -0.01028
 65 O     0.00575   -0.05433    0.04822
 66 O    -0.02771   -0.12154   -0.10949
 67 Rh   -0.19512    0.05442   -0.01776
 68 Rh   -0.11122    0.05779    0.13265
 69 O     0.15577    0.30327   -0.21105
 70 O     0.05878   -0.21969    0.16214
 71 O    -0.01321   -0.03446    0.18088
 72 N    -0.33869    0.90215    0.05491
 73 O    -0.19192   -0.20884   -0.85444
 74 N     0.27729   -0.93354    0.34527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.894303    4.729710   25.470673    ( 0.0000,  0.0000,  0.0000)
  73 O      3.429484    4.832880   23.051112    ( 0.0000,  0.0000,  0.0000)
  74 N      3.179312    3.737890   25.840094    ( 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  02:30:28  -2.53   +inf  -461.151895    2      1      
iter:   2  02:33:34  -2.30  -2.32  -474.950667    4      1      
iter:   3  02:36:41  -2.43  -1.52  -461.604814    3      1      
iter:   4  02:39:53  -3.35  -2.10  -460.818192    3      1      
iter:   5  02:42:59  -3.68  -2.62  -460.735939    3      1      
iter:   6  02:46:06  -4.25  -3.01  -460.719939    3      1      
iter:   7  02:49:12  -4.81  -3.33  -460.717291    2      1      
iter:   8  02:52:19  -4.91  -3.46  -460.713471    2      1      
iter:   9  02:55:25  -5.28  -3.53  -460.718574    2      1      
iter:  10  02:58:32  -5.34  -3.30  -460.713166    2      1      
iter:  11  03:01:39  -5.07  -3.58  -460.712538    3      1      
iter:  12  03:04:45  -5.45  -3.67  -460.712024    2      1      
iter:  13  03:07:52  -5.22  -3.57  -460.712390    2      1      
iter:  14  03:10:59  -5.43  -3.86  -460.711696    2      1      
iter:  15  03:14:06  -6.01  -3.96  -460.711868    2      1      
iter:  16  03:17:12  -6.05  -4.31  -460.711581    2      1      
iter:  17  03:20:19  -6.47  -4.26  -460.711663    2      1      
iter:  18  03:23:27  -6.46  -4.44  -460.711452    2      1      
iter:  19  03:26:34  -6.76  -4.30  -460.711929    2      1      
iter:  20  03:29:36  -6.73  -4.24  -460.711484    2      1      
iter:  21  03:32:35  -6.87  -4.59  -460.711632    2      1      
iter:  22  03:35:35  -7.07  -4.66  -460.711490    2      1      
iter:  23  03:38:34  -7.04  -4.70  -460.711669    2      1      
iter:  24  03:41:34  -7.17  -4.49  -460.711606    2      1      
iter:  25  03:44:33  -7.23  -4.82  -460.711586    2      1      
iter:  26  03:47:33  -7.33  -4.96  -460.711651    2      1      
iter:  27  03:50:32  -7.43  -4.67  -460.711640    2      1      

Converged after 27 iterations.

Dipole moment: (-93.893974, -51.874958, -0.391258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +96.694578
Potential:     -255.860177
External:        +0.000000
XC:            -323.947510
Entropy (-ST):   -1.856578
Local:          +23.329757
--------------------------
Free energy:   -461.639929
Extrapolated:  -460.711640

Fermi level: -6.70845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.77241    0.14548
  0   331     -6.75387    0.13592
  0   332     -6.70176    0.10739
  0   333     -6.66112    0.08529

  1   330     -6.78095    0.29943
  1   331     -6.77156    0.29010
  1   332     -6.75258    0.27047
  1   333     -6.61428    0.12469



Forces in eV/Ang:
  0 O    -0.00222   -0.02458    1.18984
  1 Rh    0.01039    0.01064   -0.96337
  2 Rh   -0.00606    0.00046    1.10006
  3 O    -1.20669    0.00090   -0.62705
  4 O     1.20368    0.00074   -0.62864
  5 O    -0.02055   -0.02090   -0.70876
  6 O     0.00599   -0.01005    0.66659
  7 Rh    0.01287   -0.03006   -0.04994
  8 Rh    0.05691    0.01342    0.17217
  9 O    -1.00617    0.00336    0.00640
 10 O     1.02528    0.00479    0.07206
 11 O     0.02702   -0.04984   -0.30423
 12 O    -0.03754   -0.08161    0.25825
 13 Rh    0.07576   -0.31104    0.04914
 14 Rh   -0.04235    0.26633   -0.03051
 15 O    -0.09993   -0.04871   -0.04528
 16 O     0.01447   -0.07604   -0.06007
 17 O     0.00273    0.15605   -0.04653
 18 O    -0.01154    0.01949   -0.01767
 19 Rh    0.23353   -0.14665    0.06949
 20 Rh   -0.15549   -0.11573   -0.08438
 21 O     0.09996    0.13302    0.05260
 22 O     0.05295   -0.17263   -0.04465
 23 O    -0.05743    0.12617   -0.07269
 24 O    -0.00150   -0.00259    1.21301
 25 Rh    0.00935   -0.01701   -0.94919
 26 Rh   -0.00648   -0.00087    1.08256
 27 O    -1.23484    0.01497   -0.63205
 28 O     1.23220    0.01528   -0.63382
 29 O    -0.01671    0.00078   -0.64205
 30 O     0.00693   -0.00126    0.74495
 31 Rh    0.02167    0.02336   -0.02807
 32 Rh    0.05164   -0.00368    0.18110
 33 O    -1.03170    0.02460   -0.02098
 34 O     1.05059    0.01611    0.03764
 35 O     0.00619    0.02082   -0.29060
 36 O     0.05312    0.15060    0.08274
 37 Rh    0.06152    0.10892    0.09496
 38 Rh    0.01329   -0.04726   -0.14338
 39 O    -0.03959    0.08230    0.06298
 40 O    -0.02735    0.26581   -0.11347
 41 O    -0.08379   -0.05457    0.02633
 42 O     0.01328    0.14632   -0.08701
 43 Rh   -0.01734   -0.02942    0.05158
 44 Rh    0.05735    0.33581    0.43580
 45 O     0.09616   -0.26934    0.16522
 46 O     0.02860    0.15727    0.38356
 47 O     0.06791   -0.11497    0.07366
 48 O    -0.00173    0.01900    1.19089
 49 Rh    0.00940    0.02145   -0.94759
 50 Rh   -0.00578   -0.00098    1.09957
 51 O    -1.23480   -0.01475   -0.63152
 52 O     1.23236   -0.01490   -0.63337
 53 O    -0.01939   -0.01917   -0.70897
 54 O     0.00612    0.02063    0.66638
 55 Rh    0.01626   -0.01927   -0.01148
 56 Rh    0.05922    0.09252    0.38059
 57 O    -1.04291   -0.00329    0.00875
 58 O     1.05914    0.00035    0.06479
 59 O     0.02894    0.09448   -0.26250
 60 O    -0.00678   -0.16634   -0.13692
 61 Rh   -0.02289    0.00068   -0.06495
 62 Rh   -0.01558   -0.23093   -0.14039
 63 O     0.00273    0.05760   -0.00601
 64 O    -0.04164   -0.07468   -0.01023
 65 O     0.00569   -0.05409    0.04698
 66 O    -0.02891   -0.12088   -0.11083
 67 Rh   -0.17971    0.05595   -0.00731
 68 Rh   -0.11629    0.04409    0.14148
 69 O     0.14202    0.27029   -0.18344
 70 O     0.04541   -0.19240    0.14335
 71 O    -0.01323   -0.03405    0.17637
 72 N    -0.44100    1.24333    0.01381
 73 O    -0.13338   -0.22095   -1.40370
 74 N     0.35827   -1.23938    0.45637

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.904549    4.724644   25.468323    ( 0.0000,  0.0000,  0.0000)
  73 O      3.396354    4.840989   23.072008    ( 0.0000,  0.0000,  0.0000)
  74 N      3.179883    3.735556   25.846977    ( 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  03:57:31  -2.52   +inf  -460.908349    3      1      
iter:   2  04:00:38  -2.56  -2.49  -467.519437    3      1      
iter:   3  04:03:45  -2.66  -1.65  -461.519921    3      1      
iter:   4  04:06:52  -3.34  -2.10  -460.753488    3      1      
iter:   5  04:09:59  -3.81  -2.68  -460.691435    3      1      
iter:   6  04:13:07  -4.39  -3.05  -460.681269    3      1      
iter:   7  04:16:14  -4.95  -3.41  -460.678744    2      1      
iter:   8  04:19:22  -4.95  -3.57  -460.674939    2      1      
iter:   9  04:22:29  -5.46  -3.70  -460.677470    2      1      
iter:  10  04:25:37  -5.42  -3.53  -460.674555    2      1      
iter:  11  04:28:44  -5.17  -3.63  -460.674636    2      1      
iter:  12  04:31:52  -5.33  -3.68  -460.673412    2      1      
iter:  13  04:34:59  -5.46  -3.85  -460.674578    2      1      
iter:  14  04:38:07  -5.75  -3.90  -460.673823    2      1      
iter:  15  04:41:14  -6.12  -4.10  -460.674126    2      1      
iter:  16  04:44:22  -6.40  -4.12  -460.673891    2      1      
iter:  17  04:47:29  -6.55  -4.22  -460.673918    2      1      
iter:  18  04:50:37  -6.64  -4.37  -460.673727    2      1      
iter:  19  04:53:45  -6.93  -4.57  -460.674006    2      1      
iter:  20  04:56:53  -6.88  -4.42  -460.673730    2      1      
iter:  21  04:59:59  -7.10  -4.57  -460.673718    2      1      
iter:  22  05:03:06  -7.12  -4.84  -460.673836    2      1      
iter:  23  05:06:13  -7.25  -4.82  -460.673707    2      1      
iter:  24  05:09:19  -7.28  -4.97  -460.673788    2      1      
iter:  25  05:12:20  -7.45  -5.04  -460.673797    2      1      

Converged after 25 iterations.

Dipole moment: (-93.891424, -51.875071, -0.405876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +96.013836
Potential:     -255.283762
External:        +0.000000
XC:            -323.813073
Entropy (-ST):   -1.857983
Local:          +23.338194
--------------------------
Free energy:   -461.602788
Extrapolated:  -460.673797

Fermi level: -6.72147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.78603    0.14578
  0   331     -6.76740    0.13619
  0   332     -6.71421    0.10708
  0   333     -6.67415    0.08530

  1   330     -6.79358    0.29905
  1   331     -6.78456    0.29009
  1   332     -6.76611    0.27102
  1   333     -6.62580    0.12335



Forces in eV/Ang:
  0 O    -0.00217   -0.02460    1.19002
  1 Rh    0.01012    0.01062   -0.96461
  2 Rh   -0.00603    0.00044    1.09892
  3 O    -1.20661    0.00089   -0.62704
  4 O     1.20362    0.00073   -0.62860
  5 O    -0.02060   -0.02093   -0.70866
  6 O     0.00594   -0.01007    0.66558
  7 Rh    0.01331   -0.03018   -0.05063
  8 Rh    0.05791    0.01328    0.17181
  9 O    -1.00640    0.00337    0.00604
 10 O     1.02520    0.00480    0.07173
 11 O     0.02677   -0.04982   -0.30425
 12 O    -0.03817   -0.08143    0.25761
 13 Rh    0.07709   -0.31115    0.04921
 14 Rh   -0.04216    0.26617   -0.03029
 15 O    -0.09980   -0.04875   -0.04554
 16 O     0.01480   -0.07607   -0.06019
 17 O     0.00254    0.15570   -0.04760
 18 O    -0.01233    0.01939   -0.01851
 19 Rh    0.23033   -0.14678    0.07468
 20 Rh   -0.16042   -0.10605   -0.07945
 21 O     0.10128    0.13301    0.04901
 22 O     0.05271   -0.17263   -0.04535
 23 O    -0.05728    0.12524   -0.07507
 24 O    -0.00156   -0.00251    1.21321
 25 Rh    0.00939   -0.01693   -0.95039
 26 Rh   -0.00650   -0.00083    1.08144
 27 O    -1.23480    0.01499   -0.63206
 28 O     1.23208    0.01527   -0.63374
 29 O    -0.01659    0.00076   -0.64199
 30 O     0.00703   -0.00123    0.74397
 31 Rh    0.02150    0.02337   -0.02875
 32 Rh    0.05136   -0.00344    0.18028
 33 O    -1.03168    0.02461   -0.02137
 34 O     1.05081    0.01616    0.03741
 35 O     0.00615    0.02089   -0.29082
 36 O     0.05280    0.15096    0.08373
 37 Rh    0.05481    0.10758    0.09713
 38 Rh    0.01413   -0.04719   -0.14246
 39 O    -0.03884    0.08159    0.06238
 40 O    -0.02709    0.26674   -0.11261
 41 O    -0.06730   -0.05664    0.01868
 42 O     0.01222    0.14663   -0.08751
 43 Rh   -0.00478   -0.03162    0.05705
 44 Rh    0.02493    0.36822    0.81007
 45 O     0.08275   -0.24103    0.20015
 46 O     0.02220    0.13747    0.37514
 47 O     0.06408   -0.11456    0.06654
 48 O    -0.00169    0.01896    1.19112
 49 Rh    0.00942    0.02137   -0.94881
 50 Rh   -0.00575   -0.00100    1.09849
 51 O    -1.23478   -0.01475   -0.63152
 52 O     1.23225   -0.01487   -0.63328
 53 O    -0.01943   -0.01914   -0.70871
 54 O     0.00606    0.02063    0.66534
 55 Rh    0.01605   -0.01919   -0.01214
 56 Rh    0.06025    0.09242    0.37992
 57 O    -1.04291   -0.00329    0.00833
 58 O     1.05941    0.00030    0.06453
 59 O     0.02866    0.09441   -0.26258
 60 O    -0.00767   -0.16725   -0.13733
 61 Rh   -0.02904    0.00266   -0.06216
 62 Rh   -0.01538   -0.23087   -0.14011
 63 O     0.00315    0.05847   -0.00699
 64 O    -0.04110   -0.07549   -0.00972
 65 O     0.00576   -0.05375    0.04653
 66 O    -0.03007   -0.12050   -0.11177
 67 Rh   -0.16472    0.05719    0.00271
 68 Rh   -0.12117    0.02946    0.14926
 69 O     0.13071    0.24140   -0.15789
 70 O     0.03155   -0.16480    0.12193
 71 O    -0.01302   -0.03356    0.17354
 72 N    -0.54389    1.50982   -0.01220
 73 O    -0.08305   -0.26080   -1.86981
 74 N     0.40605   -1.51573    0.57270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.915566    4.719885   25.463906    ( 0.0000,  0.0000,  0.0000)
  73 O      3.362981    4.850173   23.092055    ( 0.0000,  0.0000,  0.0000)
  74 N      3.180022    3.733741   25.854223    ( 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  05:19:23  -2.51   +inf  -460.849777    2      1      
iter:   2  05:22:31  -2.60  -2.51  -466.543128    3      1      
iter:   3  05:25:37  -2.68  -1.68  -461.601713    3      1      
iter:   4  05:28:44  -3.42  -2.07  -460.706639    3      1      
iter:   5  05:31:51  -3.81  -2.68  -460.641373    3      1      
iter:   6  05:34:59  -4.39  -3.09  -460.633297    3      1      
iter:   7  05:38:07  -4.93  -3.40  -460.630614    2      1      
iter:   8  05:41:15  -4.94  -3.59  -460.626689    2      1      
iter:   9  05:44:22  -5.46  -3.66  -460.629737    2      1      
iter:  10  05:47:30  -5.45  -3.47  -460.626495    2      1      
iter:  11  05:50:38  -5.22  -3.60  -460.626603    2      1      
iter:  12  05:53:46  -5.26  -3.67  -460.625252    2      1      
iter:  13  05:56:54  -5.47  -3.90  -460.626517    2      1      
iter:  14  06:00:02  -5.79  -3.89  -460.625810    2      1      
iter:  15  06:03:08  -6.22  -4.08  -460.626121    2      1      
iter:  16  06:06:15  -6.31  -4.12  -460.625798    2      1      
iter:  17  06:09:22  -6.65  -4.27  -460.625927    2      1      
iter:  18  06:12:28  -6.79  -4.27  -460.625724    2      1      
iter:  19  06:15:31  -6.93  -4.67  -460.625788    2      1      
iter:  20  06:18:34  -6.98  -4.65  -460.625675    2      1      
iter:  21  06:21:38  -7.25  -4.63  -460.625742    2      1      
iter:  22  06:24:41  -7.34  -4.77  -460.625632    2      1      
iter:  23  06:27:43  -7.46  -4.78  -460.625728    2      1      

Converged after 23 iterations.

Dipole moment: (-93.888721, -51.875135, -0.419285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +95.381346
Potential:     -254.746143
External:        +0.000000
XC:            -323.676934
Entropy (-ST):   -1.859342
Local:          +23.345673
--------------------------
Free energy:   -461.555398
Extrapolated:  -460.625728

Fermi level: -6.73331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.79828    0.14598
  0   331     -6.77987    0.13652
  0   332     -6.72568    0.10687
  0   333     -6.68592    0.08526

  1   330     -6.80514    0.29877
  1   331     -6.79633    0.29001
  1   332     -6.77829    0.27137
  1   333     -6.63646    0.12229



Forces in eV/Ang:
  0 O    -0.00212   -0.02459    1.18997
  1 Rh    0.00986    0.01071   -0.96521
  2 Rh   -0.00600    0.00045    1.09854
  3 O    -1.20648    0.00090   -0.62699
  4 O     1.20351    0.00074   -0.62854
  5 O    -0.02061   -0.02094   -0.70849
  6 O     0.00604   -0.01011    0.66536
  7 Rh    0.01372   -0.03016   -0.05143
  8 Rh    0.05886    0.01319    0.17152
  9 O    -1.00635    0.00341    0.00579
 10 O     1.02483    0.00482    0.07147
 11 O     0.02634   -0.04975   -0.30433
 12 O    -0.03894   -0.08136    0.25658
 13 Rh    0.07838   -0.31113    0.04919
 14 Rh   -0.04200    0.26632   -0.03029
 15 O    -0.09964   -0.04874   -0.04579
 16 O     0.01508   -0.07607   -0.06036
 17 O     0.00224    0.15515   -0.04910
 18 O    -0.01296    0.01952   -0.01904
 19 Rh    0.22728   -0.14690    0.07707
 20 Rh   -0.16517   -0.09619   -0.07658
 21 O     0.10279    0.13303    0.04360
 22 O     0.05218   -0.17264   -0.04744
 23 O    -0.05745    0.12447   -0.07725
 24 O    -0.00161   -0.00248    1.21315
 25 Rh    0.00944   -0.01690   -0.95094
 26 Rh   -0.00652   -0.00087    1.08107
 27 O    -1.23471    0.01499   -0.63202
 28 O     1.23191    0.01524   -0.63362
 29 O    -0.01646    0.00072   -0.64190
 30 O     0.00728   -0.00123    0.74381
 31 Rh    0.02133    0.02332   -0.02957
 32 Rh    0.05105   -0.00332    0.17946
 33 O    -1.03138    0.02459   -0.02161
 34 O     1.05075    0.01619    0.03728
 35 O     0.00602    0.02088   -0.29108
 36 O     0.05252    0.15128    0.08454
 37 Rh    0.04826    0.10604    0.09875
 38 Rh    0.01490   -0.04727   -0.14188
 39 O    -0.03816    0.08086    0.06202
 40 O    -0.02675    0.26758   -0.11169
 41 O    -0.05167   -0.05866    0.00993
 42 O     0.01113    0.14691   -0.08766
 43 Rh    0.00588   -0.03423    0.06045
 44 Rh   -0.01624    0.40154    1.15407
 45 O     0.07067   -0.21461    0.23718
 46 O     0.01707    0.11847    0.36843
 47 O     0.05580   -0.11427    0.06054
 48 O    -0.00164    0.01892    1.19105
 49 Rh    0.00944    0.02126   -0.94940
 50 Rh   -0.00571   -0.00099    1.09810
 51 O    -1.23471   -0.01476   -0.63151
 52 O     1.23210   -0.01485   -0.63318
 53 O    -0.01943   -0.01910   -0.70835
 54 O     0.00615    0.02066    0.66512
 55 Rh    0.01582   -0.01917   -0.01291
 56 Rh    0.06124    0.09239    0.37929
 57 O    -1.04264   -0.00330    0.00802
 58 O     1.05940    0.00025    0.06437
 59 O     0.02821    0.09438   -0.26268
 60 O    -0.00874   -0.16805   -0.13810
 61 Rh   -0.03495    0.00471   -0.05978
 62 Rh   -0.01523   -0.23097   -0.14002
 63 O     0.00353    0.05936   -0.00777
 64 O    -0.04055   -0.07624   -0.00920
 65 O     0.00573   -0.05323    0.04569
 66 O    -0.03112   -0.12017   -0.11247
 67 Rh   -0.15120    0.05876    0.01059
 68 Rh   -0.12601    0.01459    0.15469
 69 O     0.12121    0.21442   -0.13156
 70 O     0.01774   -0.13673    0.10003
 71 O    -0.01317   -0.03319    0.17085
 72 N    -0.54947    1.68178   -0.04655
 73 O    -0.01333   -0.31128   -2.32091
 74 N     0.43002   -1.71791    0.67375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.929992    4.715360   25.453148    ( 0.0000,  0.0000,  0.0000)
  73 O      3.328931    4.863150   23.108554    ( 0.0000,  0.0000,  0.0000)
  74 N      3.179580    3.733009   25.862820    ( 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  06:34:42  -2.46   +inf  -460.719313    3      1      
iter:   2  06:37:49  -2.77  -2.63  -463.062241    3      1      
iter:   3  06:40:56  -2.83  -1.86  -461.709807    3      1      
iter:   4  06:44:03  -3.34  -2.02  -460.623734    3      1      
iter:   5  06:47:10  -3.88  -2.80  -460.583355    3      1      
iter:   6  06:50:17  -4.42  -3.18  -460.579567    3      1      
iter:   7  06:53:24  -4.79  -3.38  -460.576030    2      1      
iter:   8  06:56:31  -4.94  -3.67  -460.572871    3      1      
iter:   9  06:59:38  -5.40  -3.66  -460.573572    2      1      
iter:  10  07:02:45  -5.33  -3.86  -460.573121    2      1      
iter:  11  07:05:52  -5.13  -3.85  -460.571638    3      1      
iter:  12  07:08:58  -5.30  -3.80  -460.571876    2      1      
iter:  13  07:12:04  -5.54  -3.55  -460.573001    2      1      
iter:  14  07:15:11  -6.09  -3.77  -460.572545    2      1      
iter:  15  07:18:18  -6.38  -4.07  -460.572493    2      1      
iter:  16  07:21:26  -6.40  -4.08  -460.572592    2      1      
iter:  17  07:24:33  -6.68  -4.29  -460.572270    2      1      
iter:  18  07:27:37  -6.58  -4.16  -460.572174    2      1      
iter:  19  07:30:41  -7.15  -4.39  -460.572460    2      1      
iter:  20  07:33:44  -7.03  -4.38  -460.572323    2      1      
iter:  21  07:36:48  -6.93  -4.66  -460.572124    2      1      
iter:  22  07:39:51  -7.10  -4.51  -460.572242    2      1      
iter:  23  07:42:53  -7.28  -4.99  -460.572212    2      1      
iter:  24  07:45:53  -7.84  -5.05  -460.572208    2      1      

Converged after 24 iterations.

Dipole moment: (-93.885947, -51.875333, -0.430799) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +94.890516
Potential:     -254.337424
External:        +0.000000
XC:            -323.545318
Entropy (-ST):   -1.860616
Local:          +23.350326
--------------------------
Free energy:   -461.502516
Extrapolated:  -460.572208

Fermi level: -6.74256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.80788    0.14616
  0   331     -6.78919    0.13656
  0   332     -6.73452    0.10664
  0   333     -6.69519    0.08527

  1   330     -6.81446    0.29884
  1   331     -6.80536    0.28979
  1   332     -6.78776    0.27161
  1   333     -6.64566    0.12225



Forces in eV/Ang:
  0 O    -0.00208   -0.02462    1.19146
  1 Rh    0.00957    0.01084   -0.96302
  2 Rh   -0.00597    0.00041    1.10051
  3 O    -1.20675    0.00093   -0.62624
  4 O     1.20381    0.00076   -0.62781
  5 O    -0.02072   -0.02100   -0.70886
  6 O     0.00565   -0.01012    0.66574
  7 Rh    0.01413   -0.03017   -0.05007
  8 Rh    0.05982    0.01294    0.17346
  9 O    -1.00675    0.00344    0.00630
 10 O     1.02494    0.00485    0.07201
 11 O     0.02630   -0.04974   -0.30415
 12 O    -0.03901   -0.08204    0.25537
 13 Rh    0.07953   -0.31121    0.04988
 14 Rh   -0.04177    0.26605   -0.02929
 15 O    -0.09951   -0.04876   -0.04522
 16 O     0.01540   -0.07608   -0.05933
 17 O     0.00213    0.15433   -0.04890
 18 O    -0.01376    0.01877   -0.02050
 19 Rh    0.22449   -0.14690    0.08324
 20 Rh   -0.16970   -0.09064   -0.07370
 21 O     0.10340    0.13323    0.04240
 22 O     0.05239   -0.17239   -0.04671
 23 O    -0.05762    0.12371   -0.08192
 24 O    -0.00165   -0.00242    1.21459
 25 Rh    0.00945   -0.01700   -0.94872
 26 Rh   -0.00652   -0.00091    1.08302
 27 O    -1.23502    0.01496   -0.63131
 28 O     1.23215    0.01518   -0.63289
 29 O    -0.01641    0.00064   -0.64220
 30 O     0.00703   -0.00127    0.74440
 31 Rh    0.02114    0.02319   -0.02819
 32 Rh    0.05082   -0.00312    0.18078
 33 O    -1.03152    0.02455   -0.02112
 34 O     1.05113    0.01621    0.03792
 35 O     0.00609    0.02090   -0.29095
 36 O     0.05228    0.15189    0.08550
 37 Rh    0.04206    0.10504    0.10048
 38 Rh    0.01581   -0.04735   -0.14071
 39 O    -0.03712    0.08016    0.06160
 40 O    -0.02675    0.26837   -0.11018
 41 O    -0.03808   -0.06097    0.00135
 42 O     0.01018    0.14726   -0.08862
 43 Rh    0.01815   -0.03706    0.06424
 44 Rh   -0.08226    0.44072    1.37397
 45 O     0.06072   -0.19190    0.26965
 46 O     0.01234    0.10229    0.36142
 47 O     0.05424   -0.11352    0.05284
 48 O    -0.00161    0.01890    1.19252
 49 Rh    0.00943    0.02124   -0.94722
 50 Rh   -0.00567   -0.00091    1.10009
 51 O    -1.23505   -0.01475   -0.63084
 52 O     1.23237   -0.01481   -0.63248
 53 O    -0.01954   -0.01904   -0.70845
 54 O     0.00576    0.02071    0.66552
 55 Rh    0.01558   -0.01907   -0.01148
 56 Rh    0.06225    0.09250    0.38071
 57 O    -1.04282   -0.00329    0.00842
 58 O     1.05983    0.00020    0.06493
 59 O     0.02818    0.09441   -0.26259
 60 O    -0.00911   -0.16854   -0.13885
 61 Rh   -0.04044    0.00636   -0.05708
 62 Rh   -0.01498   -0.23072   -0.13889
 63 O     0.00407    0.06027   -0.00852
 64 O    -0.04012   -0.07688   -0.00839
 65 O     0.00608   -0.05202    0.04722
 66 O    -0.03229   -0.11891   -0.11406
 67 Rh   -0.13577    0.06008    0.02122
 68 Rh   -0.13081    0.00018    0.16078
 69 O     0.11669    0.19536   -0.11244
 70 O     0.00158   -0.10818    0.07226
 71 O    -0.01316   -0.03309    0.16584
 72 N    -0.54141    1.65677   -0.02223
 73 O     0.06322   -0.33469   -2.58189
 74 N     0.40878   -1.69941    0.68459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.945778    4.710760   25.439101    ( 0.0000,  0.0000,  0.0000)
  73 O      3.295056    4.877890   23.123889    ( 0.0000,  0.0000,  0.0000)
  74 N      3.178771    3.733767   25.872230    ( 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  07:52:51  -2.38   +inf  -461.081398    3      1      
iter:   2  07:55:57  -2.13  -2.23  -481.648233    3      1      
iter:   3  07:59:04  -2.30  -1.44  -461.160001    2      1      
iter:   4  08:02:11  -3.30  -2.18  -460.591868    3      1      
iter:   5  08:05:17  -3.66  -2.70  -460.532355    3      1      
iter:   6  08:08:23  -4.12  -2.99  -460.517813    3      1      
iter:   7  08:11:30  -4.60  -3.23  -460.513977    3      1      
iter:   8  08:14:36  -4.85  -3.40  -460.510899    3      1      
iter:   9  08:17:43  -5.23  -3.39  -460.513426    2      1      
iter:  10  08:20:49  -5.38  -3.50  -460.510458    2      1      
iter:  11  08:23:56  -5.02  -3.48  -460.509903    3      1      
iter:  12  08:27:02  -5.31  -3.71  -460.510386    2      1      
iter:  13  08:30:09  -5.15  -3.36  -460.510119    3      1      
iter:  14  08:33:15  -5.49  -3.78  -460.509719    2      1      
iter:  15  08:36:21  -6.09  -3.84  -460.509535    2      1      
iter:  16  08:39:29  -6.13  -4.27  -460.509179    2      1      
iter:  17  08:42:36  -6.52  -4.26  -460.509233    2      1      
iter:  18  08:45:42  -6.60  -4.44  -460.509393    2      1      
iter:  19  08:48:46  -6.75  -4.34  -460.508999    2      1      
iter:  20  08:51:49  -7.02  -4.33  -460.509227    2      1      
iter:  21  08:54:51  -7.23  -4.51  -460.509233    2      1      
iter:  22  08:57:51  -7.41  -4.67  -460.509161    2      1      

Converged after 22 iterations.

Dipole moment: (-93.882282, -51.875568, -0.440240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +94.241810
Potential:     -253.771453
External:        +0.000000
XC:            -323.400020
Entropy (-ST):   -1.861953
Local:          +23.351478
--------------------------
Free energy:   -461.440137
Extrapolated:  -460.509161

Fermi level: -6.75111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.81659    0.14624
  0   331     -6.79841    0.13691
  0   332     -6.74309    0.10666
  0   333     -6.70351    0.08515

  1   330     -6.82300    0.29882
  1   331     -6.81381    0.28969
  1   332     -6.79637    0.27166
  1   333     -6.65647    0.12427



Forces in eV/Ang:
  0 O    -0.00200   -0.02461    1.19004
  1 Rh    0.00932    0.01088   -0.96401
  2 Rh   -0.00596    0.00042    1.10036
  3 O    -1.20578    0.00093   -0.62761
  4 O     1.20286    0.00076   -0.62915
  5 O    -0.02068   -0.02099   -0.70953
  6 O     0.00614   -0.01021    0.67003
  7 Rh    0.01456   -0.03030   -0.05091
  8 Rh    0.06068    0.01272    0.17381
  9 O    -1.00603    0.00346    0.00648
 10 O     1.02390    0.00487    0.07212
 11 O     0.02555   -0.04966   -0.30338
 12 O    -0.04025   -0.08269    0.25341
 13 Rh    0.08077   -0.31134    0.04945
 14 Rh   -0.04164    0.26626   -0.02930
 15 O    -0.09943   -0.04878   -0.04538
 16 O     0.01575   -0.07611   -0.05943
 17 O     0.00138    0.15335   -0.05207
 18 O    -0.01413    0.01878   -0.02016
 19 Rh    0.22151   -0.14720    0.08520
 20 Rh   -0.17377   -0.08343   -0.07250
 21 O     0.10528    0.13329    0.03490
 22 O     0.05136   -0.17243   -0.05022
 23 O    -0.05817    0.12333   -0.07830
 24 O    -0.00169   -0.00232    1.21322
 25 Rh    0.00951   -0.01692   -0.94965
 26 Rh   -0.00657   -0.00087    1.08288
 27 O    -1.23408    0.01500   -0.63268
 28 O     1.23112    0.01519   -0.63413
 29 O    -0.01626    0.00060   -0.64298
 30 O     0.00772   -0.00121    0.74873
 31 Rh    0.02100    0.02331   -0.02900
 32 Rh    0.05050   -0.00272    0.18045
 33 O    -1.03058    0.02459   -0.02087
 34 O     1.05040    0.01629    0.03829
 35 O     0.00582    0.02100   -0.29020
 36 O     0.05202    0.15240    0.08569
 37 Rh    0.03594    0.10410    0.10099
 38 Rh    0.01645   -0.04733   -0.14045
 39 O    -0.03636    0.07965    0.06168
 40 O    -0.02648    0.26932   -0.10917
 41 O    -0.02250   -0.06303   -0.01084
 42 O     0.00890    0.14776   -0.08756
 43 Rh    0.02611   -0.03993    0.06684
 44 Rh   -0.13813    0.47977    1.61849
 45 O     0.04902   -0.16786    0.31198
 46 O     0.01125    0.08618    0.36287
 47 O     0.03961   -0.11344    0.05476
 48 O    -0.00155    0.01882    1.19115
 49 Rh    0.00946    0.02114   -0.94820
 50 Rh   -0.00567   -0.00098    1.09999
 51 O    -1.23416   -0.01477   -0.63221
 52 O     1.23138   -0.01481   -0.63371
 53 O    -0.01948   -0.01906   -0.70884
 54 O     0.00624    0.02072    0.66976
 55 Rh    0.01536   -0.01910   -0.01223
 56 Rh    0.06317    0.09238    0.38052
 57 O    -1.04194   -0.00335    0.00859
 58 O     1.05921    0.00010    0.06525
 59 O     0.02739    0.09428   -0.26183
 60 O    -0.01075   -0.16915   -0.14041
 61 Rh   -0.04576    0.00782   -0.05537
 62 Rh   -0.01484   -0.23110   -0.13880
 63 O     0.00438    0.06109   -0.00914
 64 O    -0.03953   -0.07758   -0.00806
 65 O     0.00568   -0.05097    0.04564
 66 O    -0.03317   -0.11811   -0.11385
 67 Rh   -0.12394    0.06190    0.02857
 68 Rh   -0.13543   -0.01467    0.16242
 69 O     0.11306    0.17545   -0.08902
 70 O    -0.01547   -0.07536    0.04792
 71 O    -0.01392   -0.03305    0.16747
 72 N    -0.50648    1.60392    0.06832
 73 O     0.20961   -0.40040   -2.95124
 74 N     0.33148   -1.61335    0.68292

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.966849    4.706594   25.412110    ( 0.0000,  0.0000,  0.0000)
  73 O      3.262710    4.899785   23.132515    ( 0.0000,  0.0000,  0.0000)
  74 N      3.175988    3.739165   25.884956    ( 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  09:04:49  -2.17   +inf  -460.801802    3      1      
iter:   2  09:07:56  -2.27  -2.34  -473.079588    4      1      
iter:   3  09:11:02  -2.45  -1.53  -461.100630    3      1      
iter:   4  09:14:09  -3.23  -2.17  -460.512795    3      1      
iter:   5  09:17:16  -3.66  -2.74  -460.463669    3      1      
iter:   6  09:20:37  -4.09  -3.10  -460.454752    3      1      
iter:   7  09:24:05  -4.50  -3.40  -460.451904    3      1      
iter:   8  09:27:32  -4.64  -3.49  -460.448958    3      1      
iter:   9  09:31:00  -4.87  -3.44  -460.462244    3      1      
iter:  10  09:34:29  -4.82  -3.07  -460.448810    3      1      
iter:  11  09:38:00  -4.71  -3.47  -460.446715    3      1      
iter:  12  09:41:29  -4.83  -3.60  -460.447115    2      1      
iter:  13  09:44:56  -5.15  -3.98  -460.448698    2      1      
iter:  14  09:48:24  -5.69  -3.67  -460.447725    2      1      
iter:  15  09:51:52  -6.05  -3.87  -460.448276    2      1      
iter:  16  09:55:19  -6.00  -3.92  -460.447556    2      1      
iter:  17  09:58:46  -6.25  -4.07  -460.448060    2      1      
iter:  18  10:02:14  -6.21  -3.84  -460.447445    2      1      
iter:  19  10:05:43  -6.55  -4.19  -460.447621    2      1      
iter:  20  10:09:11  -6.85  -4.61  -460.447405    2      1      
iter:  21  10:12:39  -7.38  -4.71  -460.447558    2      1      
iter:  22  10:16:01  -7.63  -4.69  -460.447531    2      1      

Converged after 22 iterations.

Dipole moment: (-93.878626, -51.876133, -0.445171) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +93.816636
Potential:     -253.418744
External:        +0.000000
XC:            -323.264585
Entropy (-ST):   -1.862611
Local:          +23.350468
--------------------------
Free energy:   -461.378836
Extrapolated:  -460.447531

Fermi level: -6.75550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.82096    0.14623
  0   331     -6.80311    0.13707
  0   332     -6.74760    0.10672
  0   333     -6.70763    0.08501

  1   330     -6.82743    0.29887
  1   331     -6.81816    0.28965
  1   332     -6.80059    0.27149
  1   333     -6.66310    0.12628



Forces in eV/Ang:
  0 O    -0.00197   -0.02471    1.19196
  1 Rh    0.00909    0.01097   -0.96405
  2 Rh   -0.00595    0.00041    1.10097
  3 O    -1.20627    0.00092   -0.62589
  4 O     1.20337    0.00075   -0.62740
  5 O    -0.02068   -0.02098   -0.70909
  6 O     0.00583   -0.01024    0.66620
  7 Rh    0.01494   -0.03047   -0.05080
  8 Rh    0.06148    0.01233    0.17433
  9 O    -1.00666    0.00350    0.00595
 10 O     1.02427    0.00490    0.07163
 11 O     0.02548   -0.04965   -0.30364
 12 O    -0.04057   -0.08423    0.25204
 13 Rh    0.08195   -0.31167    0.04892
 14 Rh   -0.04152    0.26637   -0.02976
 15 O    -0.09938   -0.04881   -0.04581
 16 O     0.01607   -0.07617   -0.05966
 17 O     0.00113    0.15377   -0.05288
 18 O    -0.01473    0.01943   -0.02051
 19 Rh    0.21945   -0.14762    0.08099
 20 Rh   -0.17747   -0.08441   -0.07589
 21 O     0.10648    0.13366    0.03198
 22 O     0.05051   -0.17201   -0.05146
 23 O    -0.05824    0.12272   -0.08347
 24 O    -0.00175   -0.00215    1.21516
 25 Rh    0.00957   -0.01695   -0.94965
 26 Rh   -0.00659   -0.00086    1.08357
 27 O    -1.23460    0.01498   -0.63097
 28 O     1.23158    0.01514   -0.63234
 29 O    -0.01614    0.00050   -0.64235
 30 O     0.00752   -0.00120    0.74495
 31 Rh    0.02084    0.02341   -0.02891
 32 Rh    0.05023   -0.00214    0.18013
 33 O    -1.03091    0.02451   -0.02127
 34 O     1.05095    0.01625    0.03802
 35 O     0.00586    0.02115   -0.29069
 36 O     0.05182    0.15356    0.08687
 37 Rh    0.03030    0.10428    0.10113
 38 Rh    0.01721   -0.04740   -0.14070
 39 O    -0.03536    0.07929    0.06153
 40 O    -0.02655    0.27026   -0.10814
 41 O    -0.00984   -0.06570   -0.02247
 42 O     0.00829    0.14818   -0.08749
 43 Rh    0.03655   -0.04336    0.05950
 44 Rh   -0.20754    0.52985    1.70578
 45 O     0.03939   -0.14648    0.34181
 46 O     0.00975    0.07651    0.36116
 47 O     0.03750   -0.11219    0.04861
 48 O    -0.00153    0.01878    1.19312
 49 Rh    0.00947    0.02109   -0.94828
 50 Rh   -0.00565   -0.00100    1.10069
 51 O    -1.23474   -0.01474   -0.63051
 52 O     1.23188   -0.01475   -0.63192
 53 O    -0.01947   -0.01910   -0.70789
 54 O     0.00592    0.02075    0.66586
 55 Rh    0.01511   -0.01910   -0.01202
 56 Rh    0.06407    0.09232    0.38006
 57 O    -1.04237   -0.00332    0.00802
 58 O     1.05989    0.00009    0.06484
 59 O     0.02731    0.09425   -0.26225
 60 O    -0.01146   -0.16963   -0.14083
 61 Rh   -0.05055    0.00828   -0.05397
 62 Rh   -0.01474   -0.23139   -0.13911
 63 O     0.00451    0.06191   -0.01042
 64 O    -0.03885   -0.07812   -0.00811
 65 O     0.00617   -0.05026    0.04723
 66 O    -0.03435   -0.11723   -0.11448
 67 Rh   -0.10902    0.06381    0.03097
 68 Rh   -0.13981   -0.02899    0.16249
 69 O     0.11690    0.16627   -0.08336
 70 O    -0.03837   -0.04192    0.01110
 71 O    -0.01380   -0.03383    0.16130
 72 N    -0.39365    1.18366    0.42016
 73 O     0.29070   -0.46153   -3.13240
 74 N     0.21366   -1.18161    0.54811

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.988779    4.705263   25.378683    ( 0.0000,  0.0000,  0.0000)
  73 O      3.241331    4.921212   23.131781    ( 0.0000,  0.0000,  0.0000)
  74 N      3.172231    3.749449   25.897459    ( 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  10:23:49  -2.15   +inf  -460.548167    3      1      
iter:   2  10:27:17  -2.55  -2.54  -464.461468    3      1      
iter:   3  10:30:46  -2.76  -1.75  -460.879944    3      1      
iter:   4  10:34:14  -3.34  -2.22  -460.433521    3      1      
iter:   5  10:37:43  -3.81  -3.01  -460.414911    3      1      
iter:   6  10:41:10  -4.13  -3.31  -460.413099    2      1      
iter:   7  10:44:39  -4.45  -3.50  -460.409498    3      1      
iter:   8  10:48:07  -4.49  -3.55  -460.407172    3      1      
iter:   9  10:51:35  -4.44  -3.29  -460.410409    3      1      
iter:  10  10:55:02  -4.52  -3.36  -460.405530    3      1      
iter:  11  10:58:30  -4.66  -3.39  -460.403937    3      1      
iter:  12  11:01:57  -5.12  -3.81  -460.404920    2      1      
iter:  13  11:05:25  -5.79  -3.93  -460.406304    2      1      
iter:  14  11:08:54  -6.03  -3.64  -460.404841    2      1      
iter:  15  11:12:22  -6.06  -4.02  -460.405134    2      1      
iter:  16  11:15:49  -5.99  -3.95  -460.405223    2      1      
iter:  17  11:19:16  -6.11  -4.04  -460.404852    3      1      
iter:  18  11:22:44  -6.20  -4.18  -460.404760    2      1      
iter:  19  11:26:13  -6.53  -4.26  -460.405938    2      1      
iter:  20  11:29:41  -6.58  -3.78  -460.404977    2      1      
iter:  21  11:33:10  -6.55  -4.16  -460.404815    2      1      
iter:  22  11:36:38  -6.58  -4.61  -460.405129    2      1      
iter:  23  11:40:01  -6.78  -4.34  -460.404767    2      1      
iter:  24  11:43:20  -6.96  -4.55  -460.404807    2      1      
iter:  25  11:46:39  -6.84  -4.63  -460.404855    2      1      
iter:  26  11:49:57  -7.22  -4.74  -460.404869    2      1      
iter:  27  11:53:15  -6.90  -4.70  -460.404764    2      1      
iter:  28  11:56:33  -7.37  -4.62  -460.404889    2      1      
iter:  29  11:59:51  -7.76  -5.17  -460.404824    2      1      

Converged after 29 iterations.

Dipole moment: (-93.876739, -51.877235, -0.440896) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +93.085787
Potential:     -252.809309
External:        +0.000000
XC:            -323.097571
Entropy (-ST):   -1.862931
Local:          +23.347734
--------------------------
Free energy:   -461.336289
Extrapolated:  -460.404824

Fermi level: -6.75179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.81737    0.14629
  0   331     -6.79862    0.13666
  0   332     -6.74398    0.10677
  0   333     -6.70374    0.08492

  1   330     -6.82388    0.29902
  1   331     -6.81455    0.28975
  1   332     -6.79676    0.27136
  1   333     -6.66067    0.12745



Forces in eV/Ang:
  0 O    -0.00195   -0.02472    1.19213
  1 Rh    0.00890    0.01116   -0.96484
  2 Rh   -0.00590    0.00042    1.09892
  3 O    -1.20637    0.00096   -0.62630
  4 O     1.20350    0.00078   -0.62788
  5 O    -0.02082   -0.02095   -0.70938
  6 O     0.00556   -0.01023    0.66476
  7 Rh    0.01526   -0.03055   -0.05092
  8 Rh    0.06203    0.01202    0.17531
  9 O    -1.00709    0.00353    0.00573
 10 O     1.02449    0.00493    0.07139
 11 O     0.02568   -0.04956   -0.30431
 12 O    -0.04025   -0.08617    0.25086
 13 Rh    0.08262   -0.31203    0.04839
 14 Rh   -0.04139    0.26616   -0.02986
 15 O    -0.09942   -0.04885   -0.04550
 16 O     0.01640   -0.07621   -0.05920
 17 O     0.00108    0.15299   -0.05491
 18 O    -0.01526    0.01911   -0.02065
 19 Rh    0.21772   -0.14773    0.08512
 20 Rh   -0.17982   -0.08888   -0.07031
 21 O     0.10628    0.13450    0.03702
 22 O     0.05128   -0.17122   -0.04600
 23 O    -0.05890    0.12312   -0.08265
 24 O    -0.00177   -0.00201    1.21536
 25 Rh    0.00960   -0.01704   -0.95039
 26 Rh   -0.00657   -0.00091    1.08150
 27 O    -1.23469    0.01497   -0.63136
 28 O     1.23162    0.01511   -0.63278
 29 O    -0.01615    0.00036   -0.64236
 30 O     0.00732   -0.00125    0.74361
 31 Rh    0.02081    0.02344   -0.02893
 32 Rh    0.05010   -0.00170    0.18040
 33 O    -1.03115    0.02446   -0.02138
 34 O     1.05131    0.01624    0.03793
 35 O     0.00600    0.02121   -0.29167
 36 O     0.05152    0.15490    0.08731
 37 Rh    0.02606    0.10566    0.09929
 38 Rh    0.01775   -0.04742   -0.14102
 39 O    -0.03451    0.07894    0.06108
 40 O    -0.02661    0.27088   -0.10762
 41 O    -0.00369   -0.06654   -0.03610
 42 O     0.00745    0.14924   -0.08752
 43 Rh    0.04247   -0.04548    0.05868
 44 Rh   -0.25067    0.57139    1.68870
 45 O     0.03020   -0.13237    0.37316
 46 O     0.01357    0.07138    0.37194
 47 O     0.03695   -0.11209    0.04821
 48 O    -0.00151    0.01868    1.19328
 49 Rh    0.00946    0.02101   -0.94912
 50 Rh   -0.00559   -0.00100    1.09868
 51 O    -1.23490   -0.01475   -0.63095
 52 O     1.23200   -0.01475   -0.63240
 53 O    -0.01961   -0.01917   -0.70761
 54 O     0.00565    0.02079    0.66440
 55 Rh    0.01499   -0.01912   -0.01197
 56 Rh    0.06475    0.09240    0.38007
 57 O    -1.04267   -0.00332    0.00772
 58 O     1.06035    0.00005    0.06460
 59 O     0.02753    0.09422   -0.26313
 60 O    -0.01143   -0.16993   -0.14096
 61 Rh   -0.05413    0.00714   -0.05350
 62 Rh   -0.01457   -0.23147   -0.13866
 63 O     0.00446    0.06269   -0.01125
 64 O    -0.03812   -0.07839   -0.00810
 65 O     0.00678   -0.04854    0.04885
 66 O    -0.03524   -0.11616   -0.11481
 67 Rh   -0.09942    0.06465    0.03905
 68 Rh   -0.14318   -0.04086    0.17056
 69 O     0.12326    0.16473   -0.07990
 70 O    -0.05639   -0.01452   -0.01808
 71 O    -0.01439   -0.03458    0.16199
 72 N    -0.14033    0.43349    0.74143
 73 O     0.28281   -0.47734   -3.18711
 74 N     0.12121   -0.45118    0.19527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.006838    4.705276   25.342992    ( 0.0000,  0.0000,  0.0000)
  73 O      3.237430    4.939911   23.119336    ( 0.0000,  0.0000,  0.0000)
  74 N      3.168845    3.763600   25.906369    ( 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  12:07:37  -2.21   +inf  -460.478264    3      1      
iter:   2  12:11:05  -2.70  -2.66  -462.911114    3      1      
iter:   3  12:14:33  -3.06  -1.84  -460.421555    3      1      
iter:   4  12:18:01  -3.55  -2.90  -460.410074    3      1      
iter:   5  12:21:29  -3.87  -3.02  -460.401487    3      1      
iter:   6  12:24:57  -4.23  -3.52  -460.400096    3      1      
iter:   7  12:28:25  -4.39  -3.69  -460.400307    3      1      
iter:   8  12:31:52  -4.55  -3.09  -460.397550    3      1      
iter:   9  12:35:21  -4.35  -3.22  -460.394254    3      1      
iter:  10  12:38:48  -4.72  -3.52  -460.396810    2      1      
iter:  11  12:42:16  -4.89  -3.24  -460.395011    3      1      
iter:  12  12:45:43  -5.50  -3.89  -460.396042    2      1      
iter:  13  12:49:12  -6.02  -3.82  -460.395173    2      1      
iter:  14  12:52:40  -5.75  -4.10  -460.396102    2      1      
iter:  15  12:56:08  -6.00  -3.95  -460.395499    2      1      
iter:  16  12:59:37  -6.16  -4.33  -460.395009    3      1      
iter:  17  13:03:07  -6.14  -4.06  -460.395646    2      1      
iter:  18  13:06:37  -5.98  -3.65  -460.396051    3      1      
iter:  19  13:10:05  -6.02  -4.07  -460.395179    2      1      
iter:  20  13:13:28  -6.62  -4.35  -460.395420    2      1      
iter:  21  13:16:47  -7.24  -4.77  -460.395384    2      1      
iter:  22  13:20:06  -7.45  -4.85  -460.395376    2      1      

Converged after 22 iterations.

Dipole moment: (-93.875411, -51.877884, -0.433187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +92.925528
Potential:     -252.693656
External:        +0.000000
XC:            -323.038782
Entropy (-ST):   -1.862497
Local:          +23.342783
--------------------------
Free energy:   -461.326624
Extrapolated:  -460.395376

Fermi level: -6.74504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.81080    0.14638
  0   331     -6.79063    0.13601
  0   332     -6.73741    0.10688
  0   333     -6.69683    0.08484

  1   330     -6.81703    0.29893
  1   331     -6.80810    0.29005
  1   332     -6.78994    0.27129
  1   333     -6.65428    0.12778



Forces in eV/Ang:
  0 O    -0.00194   -0.02482    1.19285
  1 Rh    0.00888    0.01131   -0.96393
  2 Rh   -0.00591    0.00041    1.10064
  3 O    -1.20623    0.00097   -0.62521
  4 O     1.20335    0.00080   -0.62677
  5 O    -0.02081   -0.02091   -0.70986
  6 O     0.00549   -0.01020    0.66388
  7 Rh    0.01534   -0.03069   -0.05124
  8 Rh    0.06214    0.01163    0.17579
  9 O    -1.00716    0.00356    0.00577
 10 O     1.02450    0.00498    0.07148
 11 O     0.02569   -0.04958   -0.30426
 12 O    -0.04034   -0.08796    0.25042
 13 Rh    0.08283   -0.31239    0.04855
 14 Rh   -0.04136    0.26601   -0.02954
 15 O    -0.09928   -0.04884   -0.04484
 16 O     0.01630   -0.07620   -0.05852
 17 O     0.00080    0.15379   -0.05482
 18 O    -0.01521    0.02014   -0.01959
 19 Rh    0.21736   -0.14779    0.07753
 20 Rh   -0.18022   -0.10064   -0.07709
 21 O     0.10710    0.13519    0.03421
 22 O     0.05057   -0.17054   -0.04824
 23 O    -0.05911    0.12263   -0.08335
 24 O    -0.00179   -0.00184    1.21608
 25 Rh    0.00964   -0.01714   -0.94944
 26 Rh   -0.00658   -0.00092    1.08322
 27 O    -1.23452    0.01499   -0.63027
 28 O     1.23145    0.01513   -0.63166
 29 O    -0.01612    0.00022   -0.64246
 30 O     0.00726   -0.00124    0.74269
 31 Rh    0.02082    0.02350   -0.02932
 32 Rh    0.05008   -0.00106    0.18040
 33 O    -1.03109    0.02442   -0.02128
 34 O     1.05127    0.01619    0.03807
 35 O     0.00605    0.02134   -0.29176
 36 O     0.05141    0.15626    0.08687
 37 Rh    0.02475    0.10780    0.09757
 38 Rh    0.01791   -0.04760   -0.14115
 39 O    -0.03395    0.07905    0.06219
 40 O    -0.02700    0.27122   -0.10640
 41 O    -0.00152   -0.06689   -0.04270
 42 O     0.00735    0.14969   -0.08640
 43 Rh    0.04321   -0.04486    0.04580
 44 Rh   -0.24628    0.58769    1.52891
 45 O     0.02262   -0.12076    0.38393
 46 O     0.01928    0.07748    0.37877
 47 O     0.03490   -0.11167    0.04792
 48 O    -0.00152    0.01864    1.19404
 49 Rh    0.00946    0.02100   -0.94827
 50 Rh   -0.00559   -0.00101    1.10048
 51 O    -1.23480   -0.01477   -0.62989
 52 O     1.23189   -0.01477   -0.63130
 53 O    -0.01960   -0.01927   -0.70751
 54 O     0.00557    0.02076    0.66346
 55 Rh    0.01496   -0.01913   -0.01222
 56 Rh    0.06496    0.09242    0.37954
 57 O    -1.04272   -0.00335    0.00766
 58 O     1.06044    0.00002    0.06460
 59 O     0.02754    0.09427   -0.26325
 60 O    -0.01174   -0.17041   -0.14040
 61 Rh   -0.05530    0.00463   -0.05359
 62 Rh   -0.01457   -0.23152   -0.13821
 63 O     0.00422    0.06302   -0.01137
 64 O    -0.03772   -0.07832   -0.00810
 65 O     0.00708   -0.04773    0.05181
 66 O    -0.03539   -0.11564   -0.11383
 67 Rh   -0.09705    0.06382    0.03391
 68 Rh   -0.14412   -0.04430    0.16200
 69 O     0.13656    0.17385   -0.09826
 70 O    -0.07398    0.00451   -0.04600
 71 O    -0.01449   -0.03565    0.15986
 72 N    -0.02079   -0.29156    1.27782
 73 O     0.29651   -0.56581   -3.10382
 74 N    -0.05309    0.28219   -0.23868

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.023157    4.707634   25.306549    ( 0.0000,  0.0000,  0.0000)
  73 O      3.248465    4.951988   23.099222    ( 0.0000,  0.0000,  0.0000)
  74 N      3.164773    3.783125   25.909527    ( 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  13:27:49  -2.21   +inf  -460.499106    3      1      
iter:   2  13:31:18  -2.63  -2.73  -462.360909    3      1      
iter:   3  13:34:47  -2.80  -1.93  -461.585804    3      1      
iter:   4  13:38:16  -3.28  -2.00  -460.423854    3      1      
iter:   5  13:41:45  -3.79  -3.18  -460.416817    3      1      
iter:   6  13:45:14  -4.15  -3.20  -460.413674    3      1      
iter:   7  13:48:42  -4.41  -3.39  -460.408150    3      1      
iter:   8  13:52:11  -4.82  -3.44  -460.407589    2      1      
iter:   9  13:55:39  -4.96  -3.60  -460.415774    2      1      
iter:  10  13:59:08  -4.71  -3.17  -460.406412    3      1      
iter:  11  14:02:36  -4.73  -3.37  -460.405591    3      1      
iter:  12  14:06:04  -4.94  -3.70  -460.406997    2      1      
iter:  13  14:09:31  -5.65  -3.87  -460.406252    2      1      
iter:  14  14:13:00  -5.56  -3.88  -460.405797    2      1      
iter:  15  14:16:30  -5.50  -3.67  -460.406567    2      1      
iter:  16  14:19:59  -5.98  -4.11  -460.406385    2      1      
iter:  17  14:23:26  -6.43  -4.19  -460.406223    2      1      
iter:  18  14:26:54  -6.46  -4.45  -460.406226    2      1      
iter:  19  14:30:23  -6.31  -4.45  -460.406102    2      1      
iter:  20  14:33:52  -6.79  -4.33  -460.405958    2      1      
iter:  21  14:37:22  -7.26  -4.38  -460.406158    2      1      
iter:  22  14:40:51  -7.30  -4.79  -460.406156    2      1      
iter:  23  14:44:20  -7.14  -4.67  -460.405999    2      1      
iter:  24  14:47:48  -7.50  -4.65  -460.406107    2      1      

Converged after 24 iterations.

Dipole moment: (-93.875708, -51.878487, -0.417054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +93.344368
Potential:     -253.020643
External:        +0.000000
XC:            -323.133713
Entropy (-ST):   -1.861493
Local:          +23.334627
--------------------------
Free energy:   -461.336853
Extrapolated:  -460.406107

Fermi level: -6.73070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.79669    0.14650
  0   331     -6.77412    0.13486
  0   332     -6.72319    0.10694
  0   333     -6.68249    0.08483

  1   330     -6.80237    0.29861
  1   331     -6.79413    0.29043
  1   332     -6.77561    0.27130
  1   333     -6.63919    0.12710



Forces in eV/Ang:
  0 O    -0.00196   -0.02489    1.19183
  1 Rh    0.00896    0.01144   -0.96356
  2 Rh   -0.00591    0.00044    1.10100
  3 O    -1.20636    0.00098   -0.62604
  4 O     1.20348    0.00080   -0.62759
  5 O    -0.02083   -0.02086   -0.71023
  6 O     0.00558   -0.01016    0.66491
  7 Rh    0.01521   -0.03080   -0.05115
  8 Rh    0.06188    0.01148    0.17644
  9 O    -1.00706    0.00357    0.00568
 10 O     1.02448    0.00500    0.07142
 11 O     0.02572   -0.04956   -0.30388
 12 O    -0.04009   -0.08992    0.25024
 13 Rh    0.08233   -0.31282    0.04710
 14 Rh   -0.04133    0.26599   -0.03057
 15 O    -0.09913   -0.04886   -0.04548
 16 O     0.01606   -0.07622   -0.05926
 17 O     0.00067    0.15525   -0.05649
 18 O    -0.01495    0.02150   -0.01856
 19 Rh    0.21808   -0.14765    0.07326
 20 Rh   -0.17886   -0.11614   -0.07870
 21 O     0.10681    0.13609    0.03783
 22 O     0.05074   -0.16948   -0.04510
 23 O    -0.05930    0.12303   -0.07737
 24 O    -0.00178   -0.00171    1.21512
 25 Rh    0.00964   -0.01718   -0.94897
 26 Rh   -0.00657   -0.00093    1.08366
 27 O    -1.23462    0.01501   -0.63105
 28 O     1.23156    0.01516   -0.63247
 29 O    -0.01616    0.00011   -0.64241
 30 O     0.00730   -0.00124    0.74358
 31 Rh    0.02084    0.02367   -0.02918
 32 Rh    0.05018   -0.00056    0.18087
 33 O    -1.03098    0.02441   -0.02122
 34 O     1.05110    0.01614    0.03810
 35 O     0.00599    0.02147   -0.29160
 36 O     0.05142    0.15755    0.08556
 37 Rh    0.02649    0.11187    0.09388
 38 Rh    0.01774   -0.04763   -0.14212
 39 O    -0.03385    0.07944    0.06205
 40 O    -0.02739    0.27126   -0.10678
 41 O    -0.00600   -0.06582   -0.04919
 42 O     0.00751    0.15041   -0.08576
 43 Rh    0.03981   -0.04249    0.03606
 44 Rh   -0.21316    0.58032    1.27396
 45 O     0.01640   -0.11637    0.38721
 46 O     0.02800    0.08959    0.39166
 47 O     0.03516   -0.11201    0.05447
 48 O    -0.00154    0.01860    1.19303
 49 Rh    0.00946    0.02095   -0.94790
 50 Rh   -0.00560   -0.00105    1.10091
 51 O    -1.23495   -0.01479   -0.63069
 52 O     1.23206   -0.01480   -0.63212
 53 O    -0.01963   -0.01938   -0.70741
 54 O     0.00565    0.02072    0.66445
 55 Rh    0.01501   -0.01925   -0.01203
 56 Rh    0.06473    0.09231    0.37939
 57 O    -1.04270   -0.00337    0.00756
 58 O     1.06035    0.00001    0.06447
 59 O     0.02759    0.09426   -0.26302
 60 O    -0.01143   -0.17040   -0.13965
 61 Rh   -0.05408   -0.00013   -0.05572
 62 Rh   -0.01456   -0.23182   -0.13883
 63 O     0.00362    0.06302   -0.01219
 64 O    -0.03733   -0.07796   -0.00926
 65 O     0.00721   -0.04755    0.05359
 66 O    -0.03509   -0.11620   -0.11271
 67 Rh   -0.10132    0.06170    0.02923
 68 Rh   -0.14310   -0.04233    0.15805
 69 O     0.15148    0.19079   -0.12278
 70 O    -0.08326    0.01063   -0.05944
 71 O    -0.01469   -0.03689    0.16524
 72 N     0.02340   -0.64658    1.59711
 73 O     0.23814   -0.56870   -2.78661
 74 N    -0.02980    0.65881   -0.49835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.030121    4.722945   25.301247    ( 0.0000,  0.0000,  0.0000)
  73 O      3.267989    4.945117   23.064994    ( 0.0000,  0.0000,  0.0000)
  74 N      3.163630    3.785212   25.893713    ( 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  15:00:10  -2.47   +inf  -461.064643    3      1      
iter:   2  15:03:38  -2.10  -2.30  -473.532882    35     1      
iter:   3  15:07:06  -2.21  -1.55  -464.882332    3      1      
iter:   4  15:10:36  -2.93  -1.77  -460.729873    3      1      
iter:   5  15:14:05  -3.25  -2.44  -460.523243    3      1      
iter:   6  15:17:35  -3.89  -2.91  -460.541188    3      1      
iter:   7  15:21:03  -4.01  -2.82  -460.498285    3      1      
iter:   8  15:24:31  -4.41  -3.37  -460.495603    3      1      
iter:   9  15:27:59  -4.73  -3.52  -460.492462    3      1      
iter:  10  15:31:27  -4.91  -3.40  -460.495937    3      1      
iter:  11  15:34:57  -4.94  -3.27  -460.493971    2      1      
iter:  12  15:38:30  -4.92  -3.52  -460.490198    3      1      
iter:  13  15:42:02  -5.09  -3.80  -460.489872    2      1      
iter:  14  15:45:34  -5.32  -3.91  -460.490415    2      1      
iter:  15  15:49:05  -5.49  -3.88  -460.489343    2      1      
iter:  16  15:52:37  -5.85  -3.85  -460.489586    2      1      
iter:  17  15:56:08  -5.97  -4.10  -460.489873    2      1      
iter:  18  15:59:40  -6.35  -4.03  -460.490066    2      1      
iter:  19  16:03:13  -6.28  -4.01  -460.489495    2      1      
iter:  20  16:06:44  -6.38  -4.31  -460.489630    2      1      
iter:  21  16:10:17  -6.45  -4.42  -460.489511    2      1      
iter:  22  16:14:02  -6.71  -4.44  -460.489395    2      1      
iter:  23  16:17:51  -6.72  -4.48  -460.489574    2      1      
iter:  24  16:21:31  -6.73  -4.36  -460.489847    2      1      
iter:  25  16:25:09  -6.80  -4.10  -460.489421    2      1      
iter:  26  16:28:46  -6.82  -4.67  -460.489434    2      1      
iter:  27  16:32:23  -7.22  -4.74  -460.489511    2      1      
iter:  28  16:35:59  -7.30  -4.91  -460.489392    2      1      
iter:  29  16:39:36  -7.37  -4.64  -460.489483    2      1      
iter:  30  16:43:13  -7.85  -4.60  -460.489491    2      1      

Converged after 30 iterations.

Dipole moment: (-93.875973, -51.877347, -0.400566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +94.105357
Potential:     -253.677892
External:        +0.000000
XC:            -323.313549
Entropy (-ST):   -1.859299
Local:          +23.326243
--------------------------
Free energy:   -461.419140
Extrapolated:  -460.489491

Fermi level: -6.71653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.78237    0.14643
  0   331     -6.75797    0.13381
  0   332     -6.70922    0.10705
  0   333     -6.66848    0.08492

  1   330     -6.78785    0.29828
  1   331     -6.78048    0.29095
  1   332     -6.76141    0.27127
  1   333     -6.62307    0.12533



Forces in eV/Ang:
  0 O    -0.00199   -0.02494    1.19014
  1 Rh    0.00911    0.01141   -0.96430
  2 Rh   -0.00592    0.00037    1.10067
  3 O    -1.20636    0.00098   -0.62690
  4 O     1.20346    0.00080   -0.62844
  5 O    -0.02084   -0.02086   -0.71044
  6 O     0.00565   -0.01009    0.66578
  7 Rh    0.01502   -0.03082   -0.05083
  8 Rh    0.06144    0.01148    0.17593
  9 O    -1.00696    0.00356    0.00587
 10 O     1.02450    0.00499    0.07162
 11 O     0.02588   -0.04974   -0.30367
 12 O    -0.03986   -0.08998    0.25230
 13 Rh    0.08166   -0.31302    0.04663
 14 Rh   -0.04136    0.26554   -0.03112
 15 O    -0.09889   -0.04888   -0.04570
 16 O     0.01563   -0.07622   -0.05964
 17 O     0.00069    0.15718   -0.05751
 18 O    -0.01464    0.02239   -0.01691
 19 Rh    0.21939   -0.14720    0.06678
 20 Rh   -0.17686   -0.13991   -0.08178
 21 O     0.10491    0.13704    0.04302
 22 O     0.05225   -0.16859   -0.04067
 23 O    -0.05928    0.12324   -0.07313
 24 O    -0.00176   -0.00173    1.21334
 25 Rh    0.00962   -0.01731   -0.94973
 26 Rh   -0.00656   -0.00093    1.08327
 27 O    -1.23458    0.01501   -0.63198
 28 O     1.23156    0.01518   -0.63341
 29 O    -0.01624    0.00009   -0.64228
 30 O     0.00730   -0.00124    0.74423
 31 Rh    0.02093    0.02351   -0.02899
 32 Rh    0.05035   -0.00051    0.18110
 33 O    -1.03091    0.02434   -0.02124
 34 O     1.05091    0.01604    0.03806
 35 O     0.00609    0.02149   -0.29128
 36 O     0.05140    0.15769    0.08309
 37 Rh    0.02944    0.11487    0.08960
 38 Rh    0.01741   -0.04755   -0.14342
 39 O    -0.03442    0.07968    0.06185
 40 O    -0.02739    0.27086   -0.10772
 41 O    -0.01224   -0.06501   -0.03605
 42 O     0.00782    0.15060   -0.08550
 43 Rh    0.03507   -0.03753    0.02741
 44 Rh   -0.16084    0.51392    0.73208
 45 O     0.01413   -0.11762    0.36823
 46 O     0.03399    0.10274    0.39048
 47 O     0.03776   -0.11258    0.06304
 48 O    -0.00156    0.01866    1.19134
 49 Rh    0.00946    0.02113   -0.94867
 50 Rh   -0.00561   -0.00099    1.10058
 51 O    -1.23490   -0.01479   -0.63159
 52 O     1.23205   -0.01481   -0.63305
 53 O    -0.01965   -0.01936   -0.70757
 54 O     0.00572    0.02065    0.66532
 55 Rh    0.01516   -0.01908   -0.01186
 56 Rh    0.06424    0.09228    0.37889
 57 O    -1.04262   -0.00330    0.00756
 58 O     1.06012    0.00010    0.06441
 59 O     0.02775    0.09446   -0.26287
 60 O    -0.01095   -0.17058   -0.13753
 61 Rh   -0.05182   -0.00389   -0.06010
 62 Rh   -0.01460   -0.23153   -0.13920
 63 O     0.00325    0.06276   -0.01235
 64 O    -0.03739   -0.07753   -0.01005
 65 O     0.00699   -0.04822    0.05443
 66 O    -0.03445   -0.11753   -0.11060
 67 Rh   -0.10973    0.05709    0.01564
 68 Rh   -0.14042   -0.02081    0.14630
 69 O     0.16173    0.20835   -0.14858
 70 O    -0.08179    0.00320   -0.06023
 71 O    -0.01455   -0.03724    0.17017
 72 N     0.07674   -1.15523    1.78798
 73 O     0.21518   -0.48599   -2.14116
 74 N    -0.14478    1.13506   -0.79162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029827    4.733123   25.300817    ( 0.0000,  0.0000,  0.0000)
  73 O      3.295707    4.936285   23.037540    ( 0.0000,  0.0000,  0.0000)
  74 N      3.163664    3.789906   25.878700    ( 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  16:51:47  -2.51   +inf  -461.472068    3      1      
iter:   2  16:55:40  -1.87  -2.15  -484.663767    32     1      
iter:   3  16:59:36  -2.07  -1.45  -464.517304    3      1      
iter:   4  17:03:32  -2.78  -1.83  -460.674317    4      1      
iter:   5  17:07:27  -3.28  -2.62  -460.587989    3      1      
iter:   6  17:11:23  -3.88  -2.88  -460.600061    3      1      
iter:   7  17:15:18  -4.06  -2.83  -460.570339    3      1      
iter:   8  17:19:13  -4.39  -3.07  -460.568371    2      1      
iter:   9  17:23:07  -4.85  -3.08  -460.556958    2      1      
iter:  10  17:27:01  -5.02  -3.57  -460.555645    2      1      
iter:  11  17:30:54  -5.21  -3.67  -460.555735    2      1      
iter:  12  17:34:49  -5.30  -3.54  -460.556020    3      1      
iter:  13  17:38:43  -5.14  -3.60  -460.553716    2      1      
iter:  14  17:42:35  -5.26  -3.95  -460.554057    2      1      
iter:  15  17:46:28  -5.43  -3.89  -460.553178    2      1      
iter:  16  17:50:20  -5.73  -3.46  -460.553486    2      1      
iter:  17  17:54:14  -6.09  -4.30  -460.553138    2      1      
iter:  18  17:58:09  -6.31  -4.20  -460.553303    2      1      
iter:  19  18:02:04  -6.57  -4.02  -460.553309    2      1      
iter:  20  18:05:51  -6.65  -4.30  -460.553202    2      1      
iter:  21  18:09:38  -6.66  -4.22  -460.553270    2      1      
iter:  22  18:13:26  -6.26  -4.37  -460.554379    2      1      
iter:  23  18:17:14  -6.42  -3.89  -460.553207    2      1      
iter:  24  18:20:56  -6.94  -4.33  -460.553435    2      1      
iter:  25  18:24:33  -6.95  -4.88  -460.553449    2      1      
iter:  26  18:28:10  -7.23  -4.69  -460.553393    2      1      
iter:  27  18:31:47  -7.45  -4.56  -460.553453    2      1      

Converged after 27 iterations.

Dipole moment: (-93.878071, -51.876625, -0.382467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +95.863152
Potential:     -255.115847
External:        +0.000000
XC:            -323.687216
Entropy (-ST):   -1.857436
Local:          +23.315175
--------------------------
Free energy:   -461.482172
Extrapolated:  -460.553453

Fermi level: -6.70080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76652    0.14637
  0   331     -6.74023    0.13274
  0   332     -6.69356    0.10709
  0   333     -6.65305    0.08507

  1   330     -6.77178    0.29794
  1   331     -6.76518    0.29139
  1   332     -6.74562    0.27121
  1   333     -6.60546    0.12365



Forces in eV/Ang:
  0 O    -0.00203   -0.02498    1.18905
  1 Rh    0.00933    0.01138   -0.96382
  2 Rh   -0.00594    0.00037    1.09925
  3 O    -1.20613    0.00097   -0.62768
  4 O     1.20322    0.00080   -0.62924
  5 O    -0.02080   -0.02085   -0.70979
  6 O     0.00570   -0.01005    0.66601
  7 Rh    0.01466   -0.03081   -0.05033
  8 Rh    0.06069    0.01163    0.17565
  9 O    -1.00680    0.00353    0.00608
 10 O     1.02460    0.00497    0.07183
 11 O     0.02607   -0.04981   -0.30381
 12 O    -0.03947   -0.09058    0.25399
 13 Rh    0.08045   -0.31310    0.04608
 14 Rh   -0.04143    0.26546   -0.03167
 15 O    -0.09878   -0.04890   -0.04581
 16 O     0.01519   -0.07620   -0.05972
 17 O     0.00121    0.15915   -0.05577
 18 O    -0.01425    0.02299   -0.01646
 19 Rh    0.22174   -0.14699    0.06450
 20 Rh   -0.17344   -0.15926   -0.07881
 21 O     0.10299    0.13776    0.04927
 22 O     0.05332   -0.16769   -0.03647
 23 O    -0.05920    0.12454   -0.06475
 24 O    -0.00173   -0.00176    1.21223
 25 Rh    0.00956   -0.01736   -0.94927
 26 Rh   -0.00653   -0.00093    1.08185
 27 O    -1.23432    0.01500   -0.63276
 28 O     1.23137    0.01520   -0.63425
 29 O    -0.01631    0.00008   -0.64139
 30 O     0.00722   -0.00124    0.74426
 31 Rh    0.02101    0.02352   -0.02856
 32 Rh    0.05060   -0.00056    0.18161
 33 O    -1.03091    0.02432   -0.02114
 34 O     1.05073    0.01597    0.03807
 35 O     0.00608    0.02148   -0.29140
 36 O     0.05152    0.15768    0.08117
 37 Rh    0.03516    0.11812    0.08648
 38 Rh    0.01683   -0.04748   -0.14412
 39 O    -0.03517    0.08024    0.06210
 40 O    -0.02752    0.27022   -0.10830
 41 O    -0.02422   -0.06360   -0.02542
 42 O     0.00862    0.15053   -0.08563
 43 Rh    0.02728   -0.03279    0.02381
 44 Rh   -0.11372    0.44545    0.19489
 45 O     0.01615   -0.12722    0.34279
 46 O     0.04165    0.12156    0.39301
 47 O     0.04222   -0.11349    0.07597
 48 O    -0.00160    0.01872    1.19025
 49 Rh    0.00944    0.02122   -0.94821
 50 Rh   -0.00564   -0.00099    1.09915
 51 O    -1.23462   -0.01478   -0.63235
 52 O     1.23185   -0.01483   -0.63389
 53 O    -0.01961   -0.01938   -0.70697
 54 O     0.00579    0.02062    0.66557
 55 Rh    0.01537   -0.01910   -0.01145
 56 Rh    0.06339    0.09218    0.37876
 57 O    -1.04260   -0.00326    0.00771
 58 O     1.05988    0.00017    0.06443
 59 O     0.02794    0.09454   -0.26301
 60 O    -0.01011   -0.16978   -0.13591
 61 Rh   -0.04728   -0.00789   -0.06360
 62 Rh   -0.01469   -0.23156   -0.13970
 63 O     0.00275    0.06210   -0.01186
 64 O    -0.03760   -0.07690   -0.01046
 65 O     0.00695   -0.04924    0.05710
 66 O    -0.03345   -0.11859   -0.10973
 67 Rh   -0.12259    0.05321    0.00618
 68 Rh   -0.13622   -0.00040    0.14099
 69 O     0.17301    0.23197   -0.17765
 70 O    -0.07198   -0.01742   -0.04773
 71 O    -0.01446   -0.03805    0.17858
 72 N     0.05275   -0.84965    1.51927
 73 O     0.15556   -0.47998   -1.48812
 74 N    -0.07148    0.88420   -0.57531

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.026734    4.738363   25.313156    ( 0.0000,  0.0000,  0.0000)
  73 O      3.313225    4.924308   23.029358    ( 0.0000,  0.0000,  0.0000)
  74 N      3.165892    3.791139   25.867092    ( 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  18:40:24  -2.70   +inf  -460.930649    3      1      
iter:   2  18:44:17  -2.28  -2.32  -470.287821    36     1      
iter:   3  18:48:10  -2.42  -1.62  -462.893638    3      1      
iter:   4  18:52:02  -3.08  -1.91  -460.649158    3      1      
iter:   5  18:55:54  -3.70  -2.83  -460.609564    2      1      
iter:   6  18:59:47  -3.94  -3.12  -460.595262    3      1      
iter:   7  19:03:41  -4.46  -3.50  -460.598964    3      1      
iter:   8  19:07:34  -4.73  -3.27  -460.594302    2      1      
iter:   9  19:11:27  -5.13  -3.47  -460.592802    3      1      
iter:  10  19:15:21  -5.21  -3.63  -460.591977    3      1      
iter:  11  19:19:14  -4.92  -3.57  -460.590096    3      1      
iter:  12  19:23:07  -4.91  -3.93  -460.589220    3      1      
iter:  13  19:27:01  -5.86  -4.02  -460.590925    2      1      
iter:  14  19:30:54  -5.74  -3.68  -460.589338    3      1      
iter:  15  19:34:47  -5.96  -4.16  -460.589409    2      1      
iter:  16  19:38:40  -6.20  -4.25  -460.589544    2      1      
iter:  17  19:42:34  -6.30  -4.24  -460.589338    2      1      
iter:  18  19:46:23  -6.34  -4.04  -460.589488    2      1      
iter:  19  19:50:08  -6.40  -4.27  -460.589550    2      1      
iter:  20  19:53:53  -6.67  -4.48  -460.589269    2      1      
iter:  21  19:57:41  -7.00  -4.41  -460.589393    2      1      
iter:  22  20:01:25  -7.07  -4.62  -460.589449    2      1      
iter:  23  20:05:02  -7.37  -4.62  -460.589224    2      1      
iter:  24  20:08:38  -7.41  -4.42  -460.589357    2      1      

Converged after 24 iterations.

Dipole moment: (-93.879805, -51.875880, -0.376335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.475828
Potential:     -256.421548
External:        +0.000000
XC:            -324.027630
Entropy (-ST):   -1.856462
Local:          +23.312223
--------------------------
Free energy:   -461.517588
Extrapolated:  -460.589357

Fermi level: -6.69601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76159    0.14629
  0   331     -6.73548    0.13276
  0   332     -6.68883    0.10712
  0   333     -6.64836    0.08513

  1   330     -6.76684    0.29779
  1   331     -6.76056    0.29156
  1   332     -6.74083    0.27121
  1   333     -6.60000    0.12305



Forces in eV/Ang:
  0 O    -0.00206   -0.02492    1.19011
  1 Rh    0.00949    0.01131   -0.96559
  2 Rh   -0.00594    0.00038    1.09582
  3 O    -1.20651    0.00096   -0.62812
  4 O     1.20359    0.00080   -0.62968
  5 O    -0.02071   -0.02074   -0.70955
  6 O     0.00579   -0.00995    0.66380
  7 Rh    0.01441   -0.03073   -0.05128
  8 Rh    0.06016    0.01180    0.17461
  9 O    -1.00666    0.00351    0.00603
 10 O     1.02465    0.00496    0.07176
 11 O     0.02614   -0.04979   -0.30407
 12 O    -0.03925   -0.09020    0.25580
 13 Rh    0.07973   -0.31288    0.04628
 14 Rh   -0.04152    0.26536   -0.03238
 15 O    -0.09888   -0.04889   -0.04610
 16 O     0.01506   -0.07617   -0.06025
 17 O     0.00170    0.16023   -0.05364
 18 O    -0.01399    0.02282   -0.01638
 19 Rh    0.22342   -0.14703    0.06561
 20 Rh   -0.17110   -0.16380   -0.07346
 21 O     0.10187    0.13777    0.05254
 22 O     0.05370   -0.16765   -0.03514
 23 O    -0.05910    0.12543   -0.06197
 24 O    -0.00170   -0.00185    1.21331
 25 Rh    0.00954   -0.01732   -0.95104
 26 Rh   -0.00651   -0.00093    1.07842
 27 O    -1.23469    0.01504   -0.63318
 28 O     1.23178    0.01525   -0.63472
 29 O    -0.01629    0.00013   -0.64120
 30 O     0.00725   -0.00126    0.74198
 31 Rh    0.02107    0.02349   -0.02947
 32 Rh    0.05073   -0.00087    0.18112
 33 O    -1.03092    0.02439   -0.02120
 34 O     1.05063    0.01602    0.03792
 35 O     0.00606    0.02142   -0.29163
 36 O     0.05162    0.15706    0.08149
 37 Rh    0.03909    0.11860    0.08627
 38 Rh    0.01634   -0.04741   -0.14471
 39 O    -0.03580    0.08061    0.06215
 40 O    -0.02746    0.26975   -0.10928
 41 O    -0.03183   -0.06257   -0.01849
 42 O     0.00928    0.15027   -0.08583
 43 Rh    0.02243   -0.03153    0.02603
 44 Rh   -0.09657    0.41522    0.00381
 45 O     0.02177   -0.14025    0.32331
 46 O     0.04343    0.12957    0.39370
 47 O     0.04653   -0.11424    0.08058
 48 O    -0.00162    0.01874    1.19129
 49 Rh    0.00945    0.02125   -0.94994
 50 Rh   -0.00564   -0.00098    1.09567
 51 O    -1.23495   -0.01482   -0.63275
 52 O     1.23222   -0.01488   -0.63435
 53 O    -0.01952   -0.01946   -0.70699
 54 O     0.00588    0.02055    0.66339
 55 Rh    0.01551   -0.01911   -0.01242
 56 Rh    0.06278    0.09220    0.37829
 57 O    -1.04258   -0.00331    0.00775
 58 O     1.05971    0.00014    0.06437
 59 O     0.02802    0.09451   -0.26316
 60 O    -0.00960   -0.16907   -0.13446
 61 Rh   -0.04397   -0.00862   -0.06465
 62 Rh   -0.01480   -0.23138   -0.14049
 63 O     0.00267    0.06146   -0.01121
 64 O    -0.03802   -0.07664   -0.01058
 65 O     0.00692   -0.05078    0.05827
 66 O    -0.03279   -0.11926   -0.10942
 67 Rh   -0.13073    0.05269    0.00196
 68 Rh   -0.13326    0.01196    0.14423
 69 O     0.17294    0.24130   -0.18639
 70 O    -0.05787   -0.03913   -0.02666
 71 O    -0.01427   -0.03787    0.18188
 72 N    -0.07960    0.04484    0.92273
 73 O     0.10016   -0.41564   -1.20025
 74 N     0.02837   -0.03763   -0.00629

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.025382    4.739369   25.320585    ( 0.0000,  0.0000,  0.0000)
  73 O      3.320709    4.918182   23.029678    ( 0.0000,  0.0000,  0.0000)
  74 N      3.165968    3.790829   25.865702    ( 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  20:17:11  -3.50   +inf  -460.670116    3      1      
iter:   2  20:21:06  -2.87  -2.60  -464.444881    3      1      
iter:   3  20:25:02  -3.08  -1.78  -460.701857    3      1      
iter:   4  20:28:55  -3.74  -2.59  -460.603845    3      1      
iter:   5  20:32:48  -4.61  -3.48  -460.603447    3      1      
iter:   6  20:36:42  -4.90  -3.50  -460.600355    2      1      
iter:   7  20:40:37  -5.31  -3.85  -460.600183    2      1      
iter:   8  20:44:30  -5.43  -3.89  -460.599378    2      1      
iter:   9  20:48:25  -5.68  -3.95  -460.599191    3      1      
iter:  10  20:52:20  -5.94  -4.22  -460.598968    3      1      
iter:  11  20:56:15  -5.77  -4.10  -460.598763    3      1      
iter:  12  21:00:10  -6.19  -4.31  -460.598489    2      1      
iter:  13  21:04:03  -6.87  -4.23  -460.598896    2      1      
iter:  14  21:07:58  -7.09  -4.37  -460.598763    2      1      
iter:  15  21:11:54  -7.06  -4.42  -460.598675    2      1      
iter:  16  21:15:48  -7.24  -4.57  -460.598567    2      1      
iter:  17  21:19:39  -7.18  -4.46  -460.598644    2      1      
iter:  18  21:23:30  -7.00  -4.55  -460.598675    2      1      
iter:  19  21:27:22  -7.44  -4.96  -460.598729    2      1      

Converged after 19 iterations.

Dipole moment: (-93.880297, -51.875463, -0.377556) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3226499.794934)

Kinetic:        +97.946875
Potential:     -256.808835
External:        +0.000000
XC:            -324.123328
Entropy (-ST):   -1.856343
Local:          +23.314730
--------------------------
Free energy:   -461.526901
Extrapolated:  -460.598729

Fermi level: -6.69666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76222    0.14628
  0   331     -6.73619    0.13279
  0   332     -6.68938    0.10706
  0   333     -6.64911    0.08518

  1   330     -6.76757    0.29787
  1   331     -6.76114    0.29148
  1   332     -6.74153    0.27125
  1   333     -6.60034    0.12277



Forces in eV/Ang:
  0 O    -0.00207   -0.02481    1.18985
  1 Rh    0.00955    0.01129   -0.96408
  2 Rh   -0.00595    0.00057    1.09810
  3 O    -1.20651    0.00096   -0.62751
  4 O     1.20358    0.00080   -0.62909
  5 O    -0.02073   -0.02069   -0.70996
  6 O     0.00573   -0.00989    0.66525
  7 Rh    0.01433   -0.03065   -0.05108
  8 Rh    0.05995    0.01222    0.17428
  9 O    -1.00673    0.00350    0.00588
 10 O     1.02480    0.00495    0.07160
 11 O     0.02626   -0.04969   -0.30405
 12 O    -0.03921   -0.08948    0.25617
 13 Rh    0.07944   -0.31270    0.04680
 14 Rh   -0.04155    0.26579   -0.03126
 15 O    -0.09892   -0.04887   -0.04557
 16 O     0.01502   -0.07615   -0.05975
 17 O     0.00156    0.16062   -0.05412
 18 O    -0.01391    0.02284   -0.01655
 19 Rh    0.22415   -0.14701    0.06286
 20 Rh   -0.17016   -0.16243   -0.07954
 21 O     0.10176    0.13731    0.05237
 22 O     0.05356   -0.16810   -0.03561
 23 O    -0.05897    0.12500   -0.06407
 24 O    -0.00168   -0.00191    1.21312
 25 Rh    0.00952   -0.01715   -0.94960
 26 Rh   -0.00651   -0.00094    1.08082
 27 O    -1.23470    0.01506   -0.63248
 28 O     1.23181    0.01527   -0.63404
 29 O    -0.01635    0.00017   -0.64180
 30 O     0.00715   -0.00128    0.74327
 31 Rh    0.02110    0.02375   -0.02934
 32 Rh    0.05080   -0.00110    0.18110
 33 O    -1.03110    0.02440   -0.02132
 34 O     1.05076    0.01602    0.03777
 35 O     0.00609    0.02136   -0.29147
 36 O     0.05184    0.15660    0.08124
 37 Rh    0.04079    0.11894    0.08752
 38 Rh    0.01614   -0.04742   -0.14353
 39 O    -0.03611    0.08074    0.06265
 40 O    -0.02746    0.26951   -0.10893
 41 O    -0.03503   -0.06228   -0.01470
 42 O     0.00950    0.15001   -0.08604
 43 Rh    0.02030   -0.03104    0.02288
 44 Rh   -0.08975    0.41055    0.00714
 45 O     0.02663   -0.14693    0.30745
 46 O     0.04194    0.13241    0.38692
 47 O     0.04820   -0.11386    0.07815
 48 O    -0.00162    0.01867    1.19101
 49 Rh    0.00944    0.02108   -0.94847
 50 Rh   -0.00566   -0.00115    1.09790
 51 O    -1.23493   -0.01484   -0.63206
 52 O     1.23223   -0.01491   -0.63368
 53 O    -0.01955   -0.01948   -0.70761
 54 O     0.00583    0.02050    0.66487
 55 Rh    0.01556   -0.01942   -0.01229
 56 Rh    0.06254    0.09195    0.37828
 57 O    -1.04271   -0.00331    0.00768
 58 O     1.05978    0.00016    0.06425
 59 O     0.02815    0.09442   -0.26309
 60 O    -0.00945   -0.16892   -0.13458
 61 Rh   -0.04247   -0.00896   -0.06414
 62 Rh   -0.01484   -0.23169   -0.13953
 63 O     0.00260    0.06116   -0.01038
 64 O    -0.03821   -0.07654   -0.01007
 65 O     0.00660   -0.05148    0.05684
 66 O    -0.03254   -0.11967   -0.10964
 67 Rh   -0.13401    0.05241   -0.00276
 68 Rh   -0.13201    0.01516    0.13932
 69 O     0.17165    0.24325   -0.19139
 70 O    -0.05081   -0.05055   -0.01900
 71 O    -0.01406   -0.03760    0.18071
 72 N    -0.14852    0.39718    0.69716
 73 O     0.10183   -0.42193   -1.18731
 74 N     0.08252   -0.39171    0.17967

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O                     
                  O               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 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      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 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      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.031760    4.738796   25.321137    ( 0.0000,  0.0000,  0.0000)
  73 O      3.315930    4.916738   23.037283    ( 0.0000,  0.0000,  0.0000)
  74 N      3.164625    3.791989   25.869275    ( 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  21:39:03  -3.50   +inf  -460.643384    3      1      
iter:   2  21:42:58  -3.18  -2.78  -462.417907    3      1      
iter:   3  21:46:50  -3.24  -1.92  -460.795885    3      1      
iter:   4  21:50:42  -3.86  -2.41  -460.601997    3      1      
iter:   5  21:54:36  -4.56  -3.12  -460.591537    3      1      
iter:   6  21:58:31  -5.13  -3.50  -460.590968    3      1      
iter:   7  22:02:26  -5.63  -3.69  -460.589594    2      1      
iter:   8  22:06:20  -5.70  -4.00  -460.588408    2      1      
iter:   9  22:10:15  -6.13  -4.20  -460.588311    2      1      
iter:  10  22:14:09  -5.98  -4.19  -460.588471    2      1      
iter:  11  22:18:04  -5.93  -4.29  -460.588142    2      1      
