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

User:   hao@node059.cluster
Date:   Wed Jan 12 13:36:01 2022
Arch:   x86_64
Pid:    7574
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Rh as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3224456.815751

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

Densities:
  Coarse grid: 36*52*184 grid
  Fine grid: 72*104*368 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*104*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 90.88 MiB
  Calculator: 808.03 MiB
    Density: 21.36 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.62 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 782.73 MiB
      Arrays psit_nG: 626.85 MiB
      Eigensolver: 151.24 MiB
      Projections: 2.06 MiB
      Projectors: 2.58 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
            O                     
                                  
          O        NRh            
           Rh   N     O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
            Rh  RhO               
       Rh   O O   ORh   O         
          Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.216597    1.976818   22.829229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.941076    3.949804   22.549190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:29  +0.76   +inf  -571.741958    3      1      
iter:   2  13:43:55  -0.14  -1.02  -522.819373    38     1      
iter:   3  13:47:21  -0.01  -1.10  -481.472488    4      1      
iter:   4  13:50:45  -0.15  -1.28  -486.541700    39     1      
iter:   5  13:54:09  -0.95  -1.26  -474.618504    3      1      
iter:   6  13:57:34  -1.51  -1.29  -453.438011    4      1      
iter:   7  14:00:58  -1.82  -1.46  -451.043744    4      1      
iter:   8  14:04:23  -2.09  -1.51  -450.681681    3      1      
iter:   9  14:07:48  -1.95  -1.55  -450.230613    4      1      
iter:  10  14:11:13  -2.37  -1.61  -449.717919    3      1      
iter:  11  14:14:38  -2.14  -1.65  -449.942549    37     1      
iter:  12  14:18:02  -1.96  -1.77  -449.956179    3      1      
iter:  13  14:21:27  -2.14  -2.00  -450.772015    3      1      
iter:  14  14:24:52  -2.22  -1.92  -449.849378    3      1      
iter:  15  14:28:17  -2.48  -2.14  -449.493106    3      1      
iter:  16  14:31:41  -2.44  -2.37  -449.595507    3      1      
iter:  17  14:35:07  -2.95  -2.29  -449.504622    3      1      
iter:  18  14:38:32  -3.05  -2.40  -449.432408    2      1      
iter:  19  14:41:57  -3.20  -2.58  -449.411771    2      1      
iter:  20  14:45:22  -3.30  -2.75  -449.406831    3      1      
iter:  21  14:48:46  -3.46  -2.99  -449.409638    3      1      
iter:  22  14:52:10  -3.74  -3.09  -449.408565    2      1      
iter:  23  14:55:35  -3.93  -3.12  -449.409207    3      1      
iter:  24  14:59:00  -4.17  -3.36  -449.406772    2      1      
iter:  25  15:02:25  -4.38  -3.39  -449.408120    2      1      
iter:  26  15:05:49  -4.59  -3.54  -449.407383    2      1      
iter:  27  15:09:14  -4.80  -3.60  -449.406395    2      1      
iter:  28  15:12:38  -4.97  -3.68  -449.406165    2      1      
iter:  29  15:16:03  -5.11  -3.79  -449.406287    2      1      
iter:  30  15:19:28  -5.24  -3.95  -449.406574    2      1      
iter:  31  15:22:52  -5.43  -4.08  -449.406298    2      1      
iter:  32  15:26:16  -5.53  -4.06  -449.407126    2      1      
iter:  33  15:29:40  -5.69  -4.06  -449.406857    2      1      
iter:  34  15:33:04  -5.81  -4.23  -449.406999    2      1      
iter:  35  15:36:29  -5.95  -4.20  -449.406940    2      1      
iter:  36  15:39:53  -6.08  -4.33  -449.406856    2      1      
iter:  37  15:43:18  -6.18  -4.45  -449.406575    2      1      
iter:  38  15:46:42  -6.40  -4.44  -449.406918    2      1      
iter:  39  15:50:07  -6.45  -4.44  -449.406590    2      1      
iter:  40  15:53:32  -6.60  -4.55  -449.406731    2      1      
iter:  41  15:56:56  -6.69  -4.55  -449.406615    2      1      
iter:  42  16:00:22  -6.86  -4.86  -449.406633    2      1      
iter:  43  16:03:46  -7.01  -4.96  -449.406642    2      1      
iter:  44  16:07:11  -7.14  -5.01  -449.406694    2      1      
iter:  45  16:10:35  -7.33  -5.07  -449.406634    2      1      
iter:  46  16:14:00  -7.43  -5.03  -449.406701    2      1      

Converged after 46 iterations.

Dipole moment: (-59.338852, -37.630277, -0.289846) |e|*Ang

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

Kinetic:        +95.644711
Potential:     -249.119805
External:        +0.000000
XC:            -317.804355
Entropy (-ST):   -1.748087
Local:          +22.746791
--------------------------
Free energy:   -450.280745
Extrapolated:  -449.406701

Fermi level: -6.62000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74005    0.17080
  0   328     -6.65637    0.13110
  0   329     -6.56977    0.08378
  0   330     -6.55561    0.07653

  1   327     -6.71518    0.32066
  1   328     -6.69736    0.30413
  1   329     -6.64097    0.24544
  1   330     -6.57070    0.16853



Forces in eV/Ang:
  0 O     0.00009   -0.02015    1.19521
  1 Rh    0.00421   -0.02172   -0.95813
  2 Rh   -0.00042    0.00034    1.09928
  3 O    -1.20546    0.00060   -0.62988
  4 O     1.20484   -0.00008   -0.62953
  5 O     0.00011   -0.01309   -0.65565
  6 O    -0.00030   -0.01806    0.66479
  7 Rh    0.00181    0.01034   -0.04492
  8 Rh   -0.01421   -0.00756    0.33747
  9 O    -1.01065    0.00629    0.03757
 10 O     1.01107    0.00649    0.03978
 11 O    -0.00383   -0.02739   -0.27943
 12 O     0.01486   -0.04078    0.10197
 13 Rh   -0.02172    0.32218   -0.27309
 14 Rh    0.01882    0.01314    0.01076
 15 O     0.02625    0.00656    0.01386
 16 O    -0.02913    0.02301    0.02234
 17 O     0.08045   -0.06721   -0.86312
 18 O    -0.09844    0.00014   -0.03040
 19 Rh    0.05766   -0.02522    0.03636
 20 Rh   -0.40326   -0.85441    2.49047
 21 O    -0.11633    0.17165   -0.06987
 22 O     0.05465    0.11221    0.07863
 23 O    -0.08510    0.08572   -0.10429
 24 O    -0.00136   -0.00741    1.20996
 25 Rh    0.00174    0.01633   -0.94135
 26 Rh    0.00040   -0.00039    1.08515
 27 O    -1.23571    0.01433   -0.63467
 28 O     1.23554    0.01362   -0.63587
 29 O    -0.00280    0.00469   -0.68485
 30 O    -0.00097    0.00623    0.74872
 31 Rh    0.00400   -0.00927   -0.01747
 32 Rh    0.00910   -0.05224    0.28329
 33 O    -1.04493    0.00827    0.01779
 34 O     1.04411    0.00660    0.02278
 35 O    -0.00908   -0.02195   -0.34344
 36 O    -0.00329    0.13283    0.02818
 37 Rh   -0.04181    0.02356   -0.46936
 38 Rh    0.01714   -0.00387    0.00941
 39 O    -0.00249   -0.01044   -0.03874
 40 O    -0.02269   -0.03151    0.01508
 41 O    -0.11074    0.21305   -1.04617
 42 O    -0.08795   -0.05932    0.00365
 43 Rh    1.69667   -0.10066   -0.18445
 44 Rh   -1.32109    1.05116    1.66294
 45 O     0.62845    0.41988    1.14592
 46 O    -1.18660    0.14879   -1.15144
 47 O    -0.09341   -0.04166   -0.01663
 48 O    -0.00043    0.02706    1.18464
 49 Rh    0.00220    0.00484   -0.94906
 50 Rh   -0.00068   -0.00001    1.09792
 51 O    -1.23419   -0.01424   -0.63144
 52 O     1.23376   -0.01400   -0.63223
 53 O    -0.00217    0.01133   -0.71349
 54 O     0.00016    0.01292    0.66846
 55 Rh    0.00518   -0.00495   -0.02539
 56 Rh    0.00303    0.05486    0.36550
 57 O    -1.06553   -0.01449    0.04003
 58 O     1.06509   -0.01250    0.04370
 59 O    -0.00185    0.05452   -0.32352
 60 O    -0.00387   -0.05746   -0.03338
 61 Rh    0.06054   -0.38991   -0.20089
 62 Rh    0.01477   -0.02077   -0.00145
 63 O     0.03222    0.01295    0.01454
 64 O    -0.02200    0.00034    0.00432
 65 O    -0.02699    0.04397   -0.01465
 66 O     0.02091    0.02267    0.02044
 67 Rh   -0.09706   -0.00805    0.03466
 68 Rh    0.09133   -0.14323   -0.03545
 69 O     0.16232    0.44211   -0.23159
 70 O     0.11134   -0.18807    0.08198
 71 O    -0.00424    0.01398   -0.05065
 72 N     0.41321    0.74472   -0.50659
 73 N     0.43546   -1.94960   -0.53544

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.221887    1.971504   22.829844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.921846    3.957521   22.558692    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:38:40  -3.40   +inf  -449.386343    3      1      
iter:   2  16:42:05  -4.23  -3.33  -449.392583    2      1      
iter:   3  16:45:30  -4.47  -2.82  -449.407045    3      1      
iter:   4  16:48:55  -4.69  -2.87  -449.379144    3      1      
iter:   5  16:52:20  -5.01  -3.29  -449.375275    3      1      
iter:   6  16:55:45  -5.29  -3.78  -449.375420    2      1      
iter:   7  16:59:10  -5.54  -4.02  -449.374960    2      1      
iter:   8  17:02:34  -5.64  -3.96  -449.374839    2      1      
iter:   9  17:05:59  -5.47  -4.07  -449.377672    2      1      
iter:  10  17:09:23  -5.90  -3.62  -449.374795    2      1      
iter:  11  17:12:47  -5.97  -3.72  -449.374740    2      1      
iter:  12  17:16:12  -6.25  -4.16  -449.375269    2      1      
iter:  13  17:19:37  -6.41  -4.32  -449.374915    2      1      
iter:  14  17:23:02  -6.52  -4.43  -449.374984    2      1      
iter:  15  17:26:27  -6.91  -4.63  -449.375227    2      1      
iter:  16  17:30:00  -7.19  -4.55  -449.374756    2      1      
iter:  17  17:33:15  -7.23  -4.22  -449.374921    2      1      
iter:  18  17:36:29  -7.34  -4.52  -449.375159    2      1      
iter:  19  17:39:44  -7.51  -4.68  -449.374992    2      1      

Converged after 19 iterations.

Dipole moment: (-59.342700, -37.629621, -0.292279) |e|*Ang

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

Kinetic:        +94.980751
Potential:     -248.549020
External:        +0.000000
XC:            -317.671192
Entropy (-ST):   -1.748308
Local:          +22.738623
--------------------------
Free energy:   -450.249146
Extrapolated:  -449.374992

Fermi level: -6.62191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74462    0.17185
  0   328     -6.65832    0.13112
  0   329     -6.57252    0.08421
  0   330     -6.55769    0.07661

  1   327     -6.71686    0.32045
  1   328     -6.69887    0.30374
  1   329     -6.64268    0.24522
  1   330     -6.57238    0.16828



Forces in eV/Ang:
  0 O     0.00017   -0.02026    1.19624
  1 Rh    0.00390   -0.02198   -0.95678
  2 Rh   -0.00037    0.00006    1.09875
  3 O    -1.20535    0.00054   -0.62930
  4 O     1.20472   -0.00015   -0.62895
  5 O     0.00023   -0.01293   -0.65536
  6 O    -0.00036   -0.01821    0.66453
  7 Rh    0.00184    0.01030   -0.04459
  8 Rh   -0.01390   -0.00862    0.33832
  9 O    -1.01079    0.00627    0.03783
 10 O     1.01110    0.00642    0.03980
 11 O    -0.00391   -0.02758   -0.27951
 12 O     0.01403   -0.04213    0.10175
 13 Rh   -0.01539    0.32430   -0.27246
 14 Rh    0.01814    0.01363    0.01296
 15 O     0.02633    0.00685    0.01408
 16 O    -0.02899    0.02252    0.02237
 17 O     0.07542   -0.06858   -0.86551
 18 O    -0.09407   -0.00231   -0.03303
 19 Rh    0.05449   -0.02469    0.03753
 20 Rh   -0.40621   -0.80082    2.52048
 21 O    -0.10929    0.16083   -0.07395
 22 O     0.05486    0.10950    0.07012
 23 O    -0.08122    0.08467   -0.10485
 24 O    -0.00143   -0.00735    1.21098
 25 Rh    0.00174    0.01622   -0.93995
 26 Rh    0.00043   -0.00022    1.08461
 27 O    -1.23564    0.01431   -0.63424
 28 O     1.23539    0.01359   -0.63541
 29 O    -0.00274    0.00464   -0.68500
 30 O    -0.00100    0.00625    0.74856
 31 Rh    0.00413   -0.00951   -0.01699
 32 Rh    0.00897   -0.05167    0.28438
 33 O    -1.04500    0.00820    0.01786
 34 O     1.04411    0.00661    0.02289
 35 O    -0.00892   -0.02193   -0.34321
 36 O    -0.00369    0.13383    0.02792
 37 Rh   -0.03833    0.02277   -0.47078
 38 Rh    0.01677   -0.00437    0.01191
 39 O    -0.00190   -0.01103   -0.03877
 40 O    -0.02319   -0.03181    0.01357
 41 O    -0.10290    0.20364   -1.04523
 42 O    -0.08393   -0.05799    0.00222
 43 Rh    1.62487   -0.08316   -0.15524
 44 Rh   -1.30778    1.02577    1.74860
 45 O     0.65590    0.38378    1.11282
 46 O    -1.19682    0.11155   -1.17534
 47 O    -0.09581   -0.04709   -0.01892
 48 O    -0.00040    0.02715    1.18574
 49 Rh    0.00230    0.00513   -0.94769
 50 Rh   -0.00064    0.00013    1.09751
 51 O    -1.23410   -0.01416   -0.63096
 52 O     1.23359   -0.01392   -0.63171
 53 O    -0.00198    0.01145   -0.71339
 54 O     0.00009    0.01302    0.66805
 55 Rh    0.00494   -0.00448   -0.02508
 56 Rh    0.00333    0.05473    0.36614
 57 O    -1.06546   -0.01441    0.04014
 58 O     1.06515   -0.01243    0.04382
 59 O    -0.00198    0.05453   -0.32352
 60 O    -0.00494   -0.05785   -0.03281
 61 Rh    0.05682   -0.38905   -0.20242
 62 Rh    0.01469   -0.02048    0.00033
 63 O     0.03273    0.01339    0.01442
 64 O    -0.02175    0.00066    0.00424
 65 O    -0.02638    0.04265   -0.01254
 66 O     0.02031    0.02325    0.01873
 67 Rh   -0.09396   -0.00598    0.04037
 68 Rh    0.08976   -0.14028   -0.03374
 69 O     0.16348    0.43843   -0.23794
 70 O     0.10159   -0.17769    0.06987
 71 O    -0.00354    0.01237   -0.05210
 72 N     0.36457    0.78412   -0.49331
 73 N     0.56208   -1.96611   -0.55812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.226315    1.966754   22.830547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.904814    3.964840   22.567346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:16  -3.47   +inf  -449.398370    3      1      
iter:   2  18:44:40  -3.28  -2.77  -450.885107    3      1      
iter:   3  18:48:04  -3.54  -1.94  -449.351255    3      1      
iter:   4  18:51:28  -4.40  -3.32  -449.348685    3      1      
iter:   5  18:54:53  -4.88  -3.42  -449.345566    3      1      
iter:   6  18:58:17  -5.36  -3.76  -449.344276    2      1      
iter:   7  19:01:41  -5.41  -3.82  -449.344707    2      1      
iter:   8  19:05:05  -5.68  -4.07  -449.343666    2      1      
iter:   9  19:08:29  -5.59  -3.78  -449.345573    2      1      
iter:  10  19:11:54  -5.84  -3.87  -449.344596    2      1      
iter:  11  19:15:18  -6.25  -4.29  -449.344357    2      1      
iter:  12  19:18:44  -6.39  -4.04  -449.344326    2      1      
iter:  13  19:22:09  -6.65  -4.42  -449.344569    2      1      
iter:  14  19:25:34  -6.86  -4.42  -449.344246    2      1      
iter:  15  19:28:59  -7.41  -4.59  -449.344436    2      1      

Converged after 15 iterations.

Dipole moment: (-59.346279, -37.628727, -0.293983) |e|*Ang

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

Kinetic:        +94.411263
Potential:     -248.076452
External:        +0.000000
XC:            -317.546232
Entropy (-ST):   -1.748376
Local:          +22.741173
--------------------------
Free energy:   -450.218624
Extrapolated:  -449.344436

Fermi level: -6.62357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74891    0.17287
  0   328     -6.65995    0.13110
  0   329     -6.57490    0.08459
  0   330     -6.55942    0.07665

  1   327     -6.71822    0.32019
  1   328     -6.70027    0.30350
  1   329     -6.64410    0.24496
  1   330     -6.57395    0.16820



Forces in eV/Ang:
  0 O     0.00024   -0.02037    1.19611
  1 Rh    0.00363   -0.02194   -0.95747
  2 Rh   -0.00033   -0.00009    1.09877
  3 O    -1.20510    0.00058   -0.62924
  4 O     1.20447   -0.00012   -0.62887
  5 O     0.00027   -0.01265   -0.65528
  6 O    -0.00042   -0.01831    0.66454
  7 Rh    0.00185    0.01069   -0.04538
  8 Rh   -0.01364   -0.00927    0.33796
  9 O    -1.01066    0.00631    0.03761
 10 O     1.01087    0.00643    0.03938
 11 O    -0.00389   -0.02749   -0.28008
 12 O     0.01380   -0.04358    0.10068
 13 Rh   -0.01026    0.32667   -0.27414
 14 Rh    0.01772    0.01444    0.01298
 15 O     0.02618    0.00732    0.01377
 16 O    -0.02868    0.02207    0.02156
 17 O     0.07301   -0.06935   -0.86822
 18 O    -0.08965   -0.00554   -0.03490
 19 Rh    0.05142   -0.02360    0.03460
 20 Rh   -0.40455   -0.74994    2.55321
 21 O    -0.10284    0.15234   -0.07819
 22 O     0.05255    0.10345    0.06029
 23 O    -0.08207    0.08611   -0.10286
 24 O    -0.00148   -0.00736    1.21071
 25 Rh    0.00174    0.01596   -0.94049
 26 Rh    0.00045   -0.00031    1.08461
 27 O    -1.23545    0.01428   -0.63425
 28 O     1.23513    0.01355   -0.63538
 29 O    -0.00269    0.00446   -0.68511
 30 O    -0.00105    0.00615    0.74883
 31 Rh    0.00427   -0.00982   -0.01754
 32 Rh    0.00884   -0.05164    0.28430
 33 O    -1.04480    0.00816    0.01762
 34 O     1.04384    0.00665    0.02275
 35 O    -0.00877   -0.02218   -0.34332
 36 O    -0.00430    0.13419    0.02710
 37 Rh   -0.03536    0.02209   -0.47373
 38 Rh    0.01633   -0.00521    0.01226
 39 O    -0.00129   -0.01144   -0.03978
 40 O    -0.02343   -0.03192    0.01124
 41 O    -0.09489    0.19434   -1.04628
 42 O    -0.08151   -0.05647    0.00269
 43 Rh    1.55597   -0.06759   -0.13181
 44 Rh   -1.29419    1.00074    1.82931
 45 O     0.68813    0.33494    1.04247
 46 O    -1.19522    0.07900   -1.19737
 47 O    -0.09870   -0.05430   -0.02000
 48 O    -0.00039    0.02729    1.18555
 49 Rh    0.00240    0.00531   -0.94828
 50 Rh   -0.00062    0.00037    1.09747
 51 O    -1.23389   -0.01416   -0.63101
 52 O     1.23329   -0.01392   -0.63172
 53 O    -0.00184    0.01154   -0.71330
 54 O     0.00002    0.01318    0.66807
 55 Rh    0.00472   -0.00437   -0.02582
 56 Rh    0.00357    0.05479    0.36541
 57 O    -1.06514   -0.01443    0.03981
 58 O     1.06496   -0.01247    0.04356
 59 O    -0.00204    0.05454   -0.32395
 60 O    -0.00594   -0.05772   -0.03289
 61 Rh    0.05367   -0.38886   -0.20576
 62 Rh    0.01480   -0.02027    0.00007
 63 O     0.03304    0.01344    0.01379
 64 O    -0.02134    0.00081    0.00356
 65 O    -0.02716    0.04146   -0.01317
 66 O     0.01961    0.02399    0.01763
 67 Rh   -0.09230   -0.00558    0.04034
 68 Rh    0.08742   -0.13759   -0.03645
 69 O     0.16658    0.43352   -0.24668
 70 O     0.09032   -0.16388    0.05700
 71 O    -0.00277    0.01129   -0.05109
 72 N     0.31311    0.80636   -0.51131
 73 N     0.66272   -1.87804   -0.64313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.233717    1.957597   22.831908    ( 0.0000,  0.0000,  0.0000)
  73 N      3.872374    3.981672   22.583604    ( 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  20:28:39  -2.92   +inf  -449.308902    3      1      
iter:   2  20:32:05  -3.74  -3.12  -449.426891    3      1      
iter:   3  20:35:30  -3.98  -2.43  -449.334111    3      1      
iter:   4  20:38:55  -4.16  -2.75  -449.294194    3      1      
iter:   5  20:42:20  -4.49  -3.06  -449.282243    3      1      
iter:   6  20:45:45  -4.87  -3.48  -449.281580    2      1      
iter:   7  20:49:11  -5.02  -3.75  -449.280271    2      1      
iter:   8  20:52:36  -5.08  -3.60  -449.280192    2      1      
iter:   9  20:56:01  -4.97  -3.90  -449.280384    2      1      
iter:  10  20:59:26  -5.30  -4.09  -449.279316    2      1      
iter:  11  21:02:51  -5.69  -3.80  -449.281058    2      1      
iter:  12  21:06:16  -5.91  -3.84  -449.280544    2      1      
iter:  13  21:09:37  -6.24  -4.06  -449.279679    2      1      
iter:  14  21:12:52  -6.61  -4.13  -449.280121    2      1      
iter:  15  21:16:08  -6.98  -4.47  -449.280073    2      1      
iter:  16  21:19:23  -7.27  -4.49  -449.279979    2      1      
iter:  17  21:22:37  -7.08  -4.51  -449.280629    2      1      
iter:  18  21:25:53  -7.00  -4.12  -449.280266    2      1      
iter:  19  21:29:08  -7.31  -4.47  -449.280001    2      1      
iter:  20  21:32:23  -7.54  -4.68  -449.280288    2      1      

Converged after 20 iterations.

Dipole moment: (-59.352358, -37.627351, -0.298961) |e|*Ang

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

Kinetic:        +93.352853
Potential:     -247.215919
External:        +0.000000
XC:            -317.292096
Entropy (-ST):   -1.748953
Local:          +22.749350
--------------------------
Free energy:   -450.154765
Extrapolated:  -449.280288

Fermi level: -6.62836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75887    0.17482
  0   328     -6.66470    0.13108
  0   329     -6.58124    0.08541
  0   330     -6.56449    0.07679

  1   327     -6.72218    0.31944
  1   328     -6.70442    0.30289
  1   329     -6.64858    0.24461
  1   330     -6.57846    0.16790



Forces in eV/Ang:
  0 O     0.00037   -0.02004    1.19590
  1 Rh    0.00319   -0.02172   -0.95828
  2 Rh   -0.00025    0.00051    1.09751
  3 O    -1.20521    0.00066   -0.62937
  4 O     1.20457   -0.00005   -0.62902
  5 O     0.00048   -0.01173   -0.65387
  6 O    -0.00058   -0.01803    0.66328
  7 Rh    0.00189    0.01141   -0.04588
  8 Rh   -0.01326   -0.00971    0.33796
  9 O    -1.01063    0.00636    0.03753
 10 O     1.01071    0.00644    0.03892
 11 O    -0.00406   -0.02715   -0.28077
 12 O     0.01244   -0.04638    0.09965
 13 Rh   -0.00066    0.33024   -0.27392
 14 Rh    0.01567    0.01748    0.01599
 15 O     0.02609    0.00796    0.01276
 16 O    -0.02824    0.02186    0.02132
 17 O     0.06539   -0.06797   -0.86934
 18 O    -0.08387   -0.00890   -0.03742
 19 Rh    0.04503   -0.02093    0.03582
 20 Rh   -0.39316   -0.66870    2.62382
 21 O    -0.09030    0.13676   -0.08210
 22 O     0.05110    0.09536    0.04585
 23 O    -0.07452    0.08240   -0.10686
 24 O    -0.00159   -0.00747    1.21093
 25 Rh    0.00174    0.01634   -0.94115
 26 Rh    0.00049   -0.00055    1.08363
 27 O    -1.23566    0.01440   -0.63411
 28 O     1.23520    0.01363   -0.63518
 29 O    -0.00259    0.00405   -0.68441
 30 O    -0.00103    0.00592    0.74734
 31 Rh    0.00449   -0.00940   -0.01797
 32 Rh    0.00863   -0.05131    0.28454
 33 O    -1.04469    0.00819    0.01730
 34 O     1.04358    0.00689    0.02246
 35 O    -0.00838   -0.02243   -0.34358
 36 O    -0.00461    0.13543    0.02730
 37 Rh   -0.02703    0.02284   -0.47501
 38 Rh    0.01466   -0.00723    0.01564
 39 O    -0.00046   -0.01195   -0.04047
 40 O    -0.02432   -0.03218    0.00906
 41 O    -0.08292    0.17295   -1.03773
 42 O    -0.07575   -0.05445    0.00163
 43 Rh    1.42974   -0.04604   -0.10329
 44 Rh   -1.27403    0.96577    2.02809
 45 O     0.77503    0.23961    0.91841
 46 O    -1.21715    0.02650   -1.23091
 47 O    -0.09349   -0.05794   -0.02474
 48 O    -0.00034    0.02714    1.18519
 49 Rh    0.00256    0.00459   -0.94902
 50 Rh   -0.00055    0.00004    1.09608
 51 O    -1.23407   -0.01438   -0.63102
 52 O     1.23332   -0.01414   -0.63166
 53 O    -0.00156    0.01136   -0.71213
 54 O    -0.00006    0.01308    0.66686
 55 Rh    0.00432   -0.00516   -0.02643
 56 Rh    0.00388    0.05394    0.36472
 57 O    -1.06480   -0.01459    0.03949
 58 O     1.06481   -0.01268    0.04323
 59 O    -0.00215    0.05419   -0.32439
 60 O    -0.00741   -0.05750   -0.03168
 61 Rh    0.04966   -0.38881   -0.20894
 62 Rh    0.01473   -0.02074    0.00182
 63 O     0.03342    0.01345    0.01270
 64 O    -0.02082    0.00050    0.00277
 65 O    -0.02517    0.03956   -0.01100
 66 O     0.01830    0.02447    0.01614
 67 Rh   -0.08548   -0.00229    0.04870
 68 Rh    0.08369   -0.13587   -0.02938
 69 O     0.16851    0.43027   -0.25646
 70 O     0.07418   -0.14636    0.04140
 71 O    -0.00165    0.00752   -0.05508
 72 N     0.23335    0.76265   -0.55598
 73 N     0.62513   -1.79584   -0.71137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240415    1.948340   22.832817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.839765    3.998784   22.599219    ( 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  21:43:43  -2.93   +inf  -449.258886    2      1      
iter:   2  21:47:09  -3.22  -2.71  -450.670313    3      1      
iter:   3  21:50:34  -3.53  -1.97  -449.222952    2      1      
iter:   4  21:54:00  -4.05  -3.37  -449.222528    3      1      
iter:   5  21:57:25  -4.42  -3.30  -449.216883    3      1      
iter:   6  22:00:50  -4.87  -3.27  -449.217816    3      1      
iter:   7  22:04:14  -5.14  -3.75  -449.216550    2      1      
iter:   8  22:07:40  -5.06  -3.70  -449.216294    2      1      
iter:   9  22:11:04  -4.98  -3.70  -449.226250    2      1      
iter:  10  22:14:27  -5.13  -3.17  -449.216434    2      1      
iter:  11  22:17:49  -5.49  -4.01  -449.215665    2      1      
iter:  12  22:21:07  -5.83  -3.89  -449.217033    2      1      
iter:  13  22:24:21  -5.99  -4.01  -449.216076    2      1      
iter:  14  22:27:34  -6.28  -4.27  -449.216171    2      1      
iter:  15  22:30:47  -6.54  -4.38  -449.217433    2      1      
iter:  16  22:34:01  -6.52  -3.83  -449.216051    2      1      
iter:  17  22:37:14  -6.93  -4.27  -449.216121    2      1      
iter:  18  22:40:27  -6.76  -4.48  -449.216561    2      1      
iter:  19  22:43:40  -7.01  -4.33  -449.216204    2      1      
iter:  20  22:46:53  -7.31  -4.78  -449.216276    2      1      
iter:  21  22:50:07  -7.36  -4.85  -449.216406    2      1      
iter:  22  22:53:21  -7.64  -4.53  -449.216018    2      1      

Converged after 22 iterations.

Dipole moment: (-59.358473, -37.626592, -0.305983) |e|*Ang

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

Kinetic:        +92.362879
Potential:     -246.396250
External:        +0.000000
XC:            -317.061715
Entropy (-ST):   -1.750787
Local:          +22.754461
--------------------------
Free energy:   -450.091412
Extrapolated:  -449.216018

Fermi level: -6.63312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.76801    0.17643
  0   328     -6.66952    0.13111
  0   329     -6.58769    0.08630
  0   330     -6.56996    0.07714

  1   327     -6.72605    0.31864
  1   328     -6.70814    0.30188
  1   329     -6.65319    0.24445
  1   330     -6.58261    0.16726



Forces in eV/Ang:
  0 O     0.00049   -0.02017    1.19579
  1 Rh    0.00272   -0.02214   -0.95488
  2 Rh   -0.00018    0.00018    1.10067
  3 O    -1.20597    0.00058   -0.62947
  4 O     1.20533   -0.00014   -0.62912
  5 O     0.00065   -0.01112   -0.65475
  6 O    -0.00064   -0.01813    0.66684
  7 Rh    0.00189    0.01137   -0.04291
  8 Rh   -0.01292   -0.01156    0.34173
  9 O    -1.01121    0.00633    0.03850
 10 O     1.01116    0.00638    0.03951
 11 O    -0.00408   -0.02731   -0.28013
 12 O     0.01091   -0.05104    0.09796
 13 Rh    0.00804    0.33191   -0.27238
 14 Rh    0.01412    0.01916    0.02182
 15 O     0.02626    0.00853    0.01389
 16 O    -0.02810    0.02130    0.02245
 17 O     0.06029   -0.06483   -0.87103
 18 O    -0.07717   -0.01446   -0.04112
 19 Rh    0.03921   -0.01854    0.04291
 20 Rh   -0.38125   -0.59378    2.69783
 21 O    -0.07809    0.12090   -0.08583
 22 O     0.04782    0.08379    0.03177
 23 O    -0.07163    0.08106   -0.10662
 24 O    -0.00168   -0.00731    1.21101
 25 Rh    0.00173    0.01618   -0.93754
 26 Rh    0.00051   -0.00027    1.08686
 27 O    -1.23652    0.01441   -0.63443
 28 O     1.23594    0.01363   -0.63543
 29 O    -0.00248    0.00391   -0.68591
 30 O    -0.00102    0.00585    0.75091
 31 Rh    0.00471   -0.00950   -0.01472
 32 Rh    0.00838   -0.05030    0.28852
 33 O    -1.04522    0.00811    0.01799
 34 O     1.04397    0.00704    0.02319
 35 O    -0.00801   -0.02246   -0.34217
 36 O    -0.00527    0.13733    0.02682
 37 Rh   -0.01946    0.02398   -0.47617
 38 Rh    0.01289   -0.00833    0.02212
 39 O     0.00106   -0.01249   -0.03944
 40 O    -0.02557   -0.03255    0.00774
 41 O    -0.06863    0.14809   -1.02707
 42 O    -0.07087   -0.05105    0.00024
 43 Rh    1.30549   -0.02629   -0.06798
 44 Rh   -1.25057    0.93795    2.23302
 45 O     0.87390    0.11813    0.73309
 46 O    -1.23059   -0.02780   -1.26186
 47 O    -0.09485   -0.06429   -0.02581
 48 O    -0.00029    0.02719    1.18527
 49 Rh    0.00270    0.00506   -0.94551
 50 Rh   -0.00048    0.00011    1.09940
 51 O    -1.23492   -0.01430   -0.63120
 52 O     1.23401   -0.01406   -0.63176
 53 O    -0.00135    0.01129   -0.71317
 54 O    -0.00014    0.01320    0.67010
 55 Rh    0.00390   -0.00463   -0.02344
 56 Rh    0.00420    0.05370    0.36767
 57 O    -1.06504   -0.01457    0.04021
 58 O     1.06526   -0.01272    0.04402
 59 O    -0.00240    0.05410   -0.32356
 60 O    -0.00859   -0.05718   -0.03045
 61 Rh    0.04576   -0.38730   -0.21040
 62 Rh    0.01469   -0.02078    0.00691
 63 O     0.03413    0.01350    0.01354
 64 O    -0.02065    0.00073    0.00382
 65 O    -0.02382    0.03737   -0.00534
 66 O     0.01748    0.02554    0.01324
 67 Rh   -0.08133    0.00041    0.06195
 68 Rh    0.07921   -0.13181   -0.02514
 69 O     0.17085    0.42584   -0.26286
 70 O     0.05721   -0.12515    0.02504
 71 O    -0.00069    0.00493   -0.05546
 72 N     0.19882    0.76720   -0.57283
 73 N     0.65197   -1.59504   -0.67669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246790    1.939444   22.833305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.807543    4.016697   22.614740    ( 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  23:00:58  -2.89   +inf  -449.641076    3      1      
iter:   2  23:04:19  -2.22  -2.23  -467.583926    4      1      
iter:   3  23:07:41  -2.52  -1.46  -449.239658    3      1      
iter:   4  23:11:03  -3.18  -2.66  -449.201349    3      1      
iter:   5  23:14:25  -4.04  -2.83  -449.164970    3      1      
iter:   6  23:17:47  -4.38  -3.15  -449.156353    3      1      
iter:   7  23:21:09  -4.69  -3.52  -449.155472    2      1      
iter:   8  23:24:31  -4.96  -3.69  -449.153910    2      1      
iter:   9  23:27:53  -5.09  -3.72  -449.154165    2      1      
iter:  10  23:31:16  -5.14  -3.87  -449.153713    2      1      
iter:  11  23:34:37  -5.28  -3.72  -449.152742    2      1      
iter:  12  23:37:59  -5.65  -3.88  -449.155716    2      1      
iter:  13  23:41:22  -5.94  -3.66  -449.153141    2      1      
iter:  14  23:44:45  -6.40  -4.23  -449.153357    2      1      
iter:  15  23:48:07  -6.56  -4.43  -449.153367    2      1      
iter:  16  23:51:20  -6.98  -4.46  -449.153465    2      1      
iter:  17  23:54:33  -6.97  -4.28  -449.153332    2      1      
iter:  18  23:57:46  -6.88  -4.42  -449.153981    2      1      
iter:  19  00:01:00  -7.03  -4.22  -449.153093    2      1      
iter:  20  00:04:13  -7.30  -4.40  -449.153447    2      1      
iter:  21  00:07:41  -7.54  -4.90  -449.153458    2      1      

Converged after 21 iterations.

Dipole moment: (-59.364437, -37.625877, -0.310471) |e|*Ang

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

Kinetic:        +91.401582
Potential:     -245.593560
External:        +0.000000
XC:            -316.844839
Entropy (-ST):   -1.751876
Local:          +22.759296
--------------------------
Free energy:   -450.029396
Extrapolated:  -449.153458

Fermi level: -6.63804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.77803    0.17826
  0   328     -6.67435    0.13106
  0   329     -6.59419    0.08713
  0   330     -6.57535    0.07738

  1   327     -6.72991    0.31768
  1   328     -6.71258    0.30141
  1   329     -6.65788    0.24419
  1   330     -6.58734    0.16707



Forces in eV/Ang:
  0 O     0.00061   -0.02022    1.19520
  1 Rh    0.00231   -0.02240   -0.95827
  2 Rh   -0.00011    0.00012    1.09892
  3 O    -1.20594    0.00050   -0.63007
  4 O     1.20531   -0.00022   -0.62971
  5 O     0.00077   -0.01040   -0.65340
  6 O    -0.00075   -0.01829    0.66568
  7 Rh    0.00186    0.01149   -0.04463
  8 Rh   -0.01260   -0.01310    0.34077
  9 O    -1.01105    0.00623    0.03840
 10 O     1.01090    0.00624    0.03905
 11 O    -0.00413   -0.02746   -0.28108
 12 O     0.01034   -0.05592    0.09557
 13 Rh    0.01566    0.33403   -0.27472
 14 Rh    0.01279    0.02138    0.02262
 15 O     0.02611    0.00920    0.01279
 16 O    -0.02751    0.02059    0.02128
 17 O     0.05534   -0.06192   -0.87333
 18 O    -0.06936   -0.01989   -0.04271
 19 Rh    0.03358   -0.01615    0.03985
 20 Rh   -0.36383   -0.51737    2.76445
 21 O    -0.06453    0.10578   -0.09253
 22 O     0.04154    0.07161    0.01454
 23 O    -0.06923    0.08048   -0.10912
 24 O    -0.00173   -0.00715    1.21073
 25 Rh    0.00171    0.01612   -0.94074
 26 Rh    0.00053   -0.00011    1.08532
 27 O    -1.23660    0.01445   -0.63512
 28 O     1.23590    0.01366   -0.63607
 29 O    -0.00238    0.00380   -0.68516
 30 O    -0.00103    0.00590    0.74978
 31 Rh    0.00488   -0.00934   -0.01619
 32 Rh    0.00817   -0.04942    0.28765
 33 O    -1.04504    0.00806    0.01775
 34 O     1.04366    0.00721    0.02299
 35 O    -0.00768   -0.02246   -0.34240
 36 O    -0.00578    0.13854    0.02653
 37 Rh   -0.01187    0.02514   -0.48061
 38 Rh    0.01125   -0.00965    0.02333
 39 O     0.00233   -0.01305   -0.04116
 40 O    -0.02635   -0.03278    0.00364
 41 O    -0.05605    0.12359   -1.02009
 42 O    -0.06504   -0.04738    0.00064
 43 Rh    1.17869   -0.00869   -0.04218
 44 Rh   -1.21556    0.90278    2.44365
 45 O     0.98137   -0.00848    0.52902
 46 O    -1.24025   -0.08144   -1.29331
 47 O    -0.09327   -0.07009   -0.03018
 48 O    -0.00026    0.02717    1.18484
 49 Rh    0.00281    0.00526   -0.94880
 50 Rh   -0.00042    0.00003    1.09785
 51 O    -1.23496   -0.01428   -0.63184
 52 O     1.23390   -0.01405   -0.63232
 53 O    -0.00112    0.01111   -0.71194
 54 O    -0.00023    0.01325    0.66883
 55 Rh    0.00347   -0.00454   -0.02517
 56 Rh    0.00440    0.05330    0.36585
 57 O    -1.06455   -0.01447    0.03989
 58 O     1.06498   -0.01271    0.04375
 59 O    -0.00253    0.05397   -0.32431
 60 O    -0.00989   -0.05553   -0.02954
 61 Rh    0.04295   -0.38619   -0.21654
 62 Rh    0.01465   -0.02115    0.00689
 63 O     0.03403    0.01332    0.01246
 64 O    -0.01994    0.00111    0.00259
 65 O    -0.02290    0.03577   -0.00450
 66 O     0.01622    0.02654    0.01182
 67 Rh   -0.07711    0.00265    0.06359
 68 Rh    0.07448   -0.12899   -0.02499
 69 O     0.17716    0.42188   -0.27677
 70 O     0.03796   -0.10276    0.00290
 71 O     0.00032    0.00234   -0.05924
 72 N     0.12088    0.73759   -0.59013
 73 N     0.62476   -1.44278   -0.67668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252509    1.930814   22.833320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.775640    4.035375   22.630014    ( 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  00:15:17  -2.97   +inf  -449.114337    2      1      
iter:   2  00:18:40  -3.87  -3.22  -449.154062    3      1      
iter:   3  00:22:02  -4.05  -2.59  -449.175599    3      1      
iter:   4  00:25:24  -4.18  -2.64  -449.101691    3      1      
iter:   5  00:28:47  -4.58  -3.14  -449.093353    3      1      
iter:   6  00:32:09  -5.04  -3.45  -449.093048    2      1      
iter:   7  00:35:30  -5.17  -3.75  -449.091586    2      1      
iter:   8  00:38:52  -5.17  -3.59  -449.091723    2      1      
iter:   9  00:42:14  -5.04  -3.92  -449.091647    2      1      
iter:  10  00:45:50  -5.25  -4.05  -449.091505    2      1      
iter:  11  00:49:13  -5.64  -4.07  -449.092780    2      1      
iter:  12  00:52:35  -6.13  -3.86  -449.091794    2      1      
iter:  13  00:55:59  -6.55  -4.21  -449.091310    2      1      
iter:  14  00:59:21  -6.88  -4.16  -449.091914    2      1      
iter:  15  01:02:43  -7.23  -4.50  -449.091794    2      1      
iter:  16  01:05:57  -7.15  -4.59  -449.091718    2      1      
iter:  17  01:09:11  -7.00  -4.64  -449.092195    2      1      
iter:  18  01:12:24  -7.24  -4.22  -449.091827    2      1      
iter:  19  01:15:38  -7.44  -4.56  -449.091727    2      1      

Converged after 19 iterations.

Dipole moment: (-59.370462, -37.625441, -0.316163) |e|*Ang

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

Kinetic:        +90.453506
Potential:     -244.797937
External:        +0.000000
XC:            -316.635777
Entropy (-ST):   -1.754001
Local:          +22.765481
--------------------------
Free energy:   -449.968728
Extrapolated:  -449.091727

Fermi level: -6.64324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.78718    0.17964
  0   328     -6.67957    0.13107
  0   329     -6.60096    0.08796
  0   330     -6.58146    0.07784

  1   327     -6.73405    0.31672
  1   328     -6.71717    0.30082
  1   329     -6.66313    0.24425
  1   330     -6.59209    0.16659



Forces in eV/Ang:
  0 O     0.00071   -0.02019    1.19591
  1 Rh    0.00193   -0.02224   -0.95939
  2 Rh   -0.00004    0.00021    1.09715
  3 O    -1.20541    0.00055   -0.62955
  4 O     1.20478   -0.00016   -0.62921
  5 O     0.00094   -0.00946   -0.65299
  6 O    -0.00082   -0.01820    0.66365
  7 Rh    0.00183    0.01223   -0.04583
  8 Rh   -0.01227   -0.01438    0.34062
  9 O    -1.01129    0.00632    0.03750
 10 O     1.01104    0.00626    0.03781
 11 O    -0.00420   -0.02733   -0.28292
 12 O     0.00936   -0.06134    0.09273
 13 Rh    0.02204    0.33553   -0.27507
 14 Rh    0.01166    0.02398    0.02621
 15 O     0.02626    0.00983    0.01322
 16 O    -0.02719    0.02014    0.02122
 17 O     0.04802   -0.05751   -0.87510
 18 O    -0.06111   -0.02423   -0.04412
 19 Rh    0.02890   -0.01416    0.04126
 20 Rh   -0.34367   -0.44158    2.83132
 21 O    -0.05263    0.08905   -0.09933
 22 O     0.03632    0.05987   -0.00074
 23 O    -0.06517    0.08030   -0.10966
 24 O    -0.00179   -0.00724    1.21170
 25 Rh    0.00170    0.01576   -0.94161
 26 Rh    0.00052   -0.00032    1.08359
 27 O    -1.23616    0.01444   -0.63463
 28 O     1.23535    0.01367   -0.63551
 29 O    -0.00226    0.00341   -0.68525
 30 O    -0.00101    0.00565    0.74785
 31 Rh    0.00504   -0.00952   -0.01709
 32 Rh    0.00790   -0.04915    0.28730
 33 O    -1.04523    0.00795    0.01677
 34 O     1.04374    0.00733    0.02200
 35 O    -0.00726   -0.02289   -0.34343
 36 O    -0.00615    0.13953    0.02642
 37 Rh   -0.00469    0.02718   -0.48435
 38 Rh    0.00981   -0.01147    0.02767
 39 O     0.00354   -0.01351   -0.04099
 40 O    -0.02703   -0.03307    0.00056
 41 O    -0.04655    0.09775   -1.00757
 42 O    -0.05823   -0.04373    0.00044
 43 Rh    1.05396    0.00575   -0.01323
 44 Rh   -1.16335    0.86165    2.66750
 45 O     1.07340   -0.11002    0.38524
 46 O    -1.25151   -0.13665   -1.31866
 47 O    -0.09720   -0.07572   -0.03174
 48 O    -0.00023    0.02729    1.18542
 49 Rh    0.00290    0.00534   -0.94973
 50 Rh   -0.00035    0.00016    1.09593
 51 O    -1.23451   -0.01434   -0.63143
 52 O     1.23332   -0.01413   -0.63183
 53 O    -0.00086    0.01089   -0.71168
 54 O    -0.00034    0.01336    0.66689
 55 Rh    0.00310   -0.00472   -0.02638
 56 Rh    0.00441    0.05326    0.36449
 57 O    -1.06448   -0.01450    0.03877
 58 O     1.06511   -0.01282    0.04276
 59 O    -0.00274    0.05398   -0.32573
 60 O    -0.01091   -0.05334   -0.02874
 61 Rh    0.04048   -0.38555   -0.22021
 62 Rh    0.01466   -0.02135    0.01007
 63 O     0.03404    0.01294    0.01281
 64 O    -0.01939    0.00152    0.00264
 65 O    -0.02117    0.03369   -0.00079
 66 O     0.01566    0.02708    0.01092
 67 Rh   -0.07423    0.00524    0.06892
 68 Rh    0.06966   -0.12546   -0.02454
 69 O     0.18250    0.41986   -0.28797
 70 O     0.02106   -0.08065   -0.02105
 71 O     0.00103    0.00016   -0.06159
 72 N     0.09455    0.69142   -0.62130
 73 N     0.64674   -1.33174   -0.76630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257964    1.921686   22.832988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.743844    4.054957   22.644350    ( 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  01:23:15  -2.96   +inf  -449.079449    3      1      
iter:   2  01:26:38  -3.51  -2.90  -449.384307    3      1      
iter:   3  01:30:00  -3.66  -2.25  -449.160215    3      1      
iter:   4  01:33:21  -4.00  -2.53  -449.044206    3      1      
iter:   5  01:36:44  -4.59  -3.14  -449.034238    3      1      
iter:   6  01:40:06  -4.91  -3.66  -449.032888    2      1      
iter:   7  01:43:28  -5.10  -3.69  -449.031677    2      1      
iter:   8  01:46:50  -5.13  -3.54  -449.032163    2      1      
iter:   9  01:50:11  -5.10  -3.87  -449.031245    2      1      
iter:  10  01:53:33  -5.30  -3.82  -449.032907    2      1      
iter:  11  01:56:55  -5.73  -3.99  -449.031636    2      1      
iter:  12  02:00:17  -5.97  -4.03  -449.032142    2      1      
iter:  13  02:03:39  -6.50  -4.29  -449.031957    2      1      
iter:  14  02:07:01  -6.96  -4.45  -449.032140    2      1      
iter:  15  02:10:24  -6.96  -4.41  -449.031534    2      1      
iter:  16  02:13:46  -6.91  -4.08  -449.032225    2      1      
iter:  17  02:17:08  -7.08  -4.49  -449.031902    2      1      
iter:  18  02:20:22  -7.23  -4.61  -449.032091    2      1      
iter:  19  02:23:35  -7.45  -4.68  -449.032031    2      1      

Converged after 19 iterations.

Dipole moment: (-59.375518, -37.625814, -0.322116) |e|*Ang

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

Kinetic:        +89.593403
Potential:     -244.076455
External:        +0.000000
XC:            -316.445373
Entropy (-ST):   -1.756289
Local:          +22.774540
--------------------------
Free energy:   -449.910176
Extrapolated:  -449.032031

Fermi level: -6.64831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.79491    0.18054
  0   328     -6.68457    0.13104
  0   329     -6.60761    0.08880
  0   330     -6.58762    0.07839

  1   327     -6.73799    0.31568
  1   328     -6.72162    0.30021
  1   329     -6.66815    0.24419
  1   330     -6.59677    0.16619



Forces in eV/Ang:
  0 O     0.00078   -0.02040    1.19578
  1 Rh    0.00161   -0.02260   -0.95915
  2 Rh    0.00001   -0.00015    1.09753
  3 O    -1.20552    0.00045   -0.62936
  4 O     1.20491   -0.00025   -0.62902
  5 O     0.00105   -0.00877   -0.65242
  6 O    -0.00089   -0.01846    0.66407
  7 Rh    0.00178    0.01225   -0.04530
  8 Rh   -0.01194   -0.01652    0.34207
  9 O    -1.01126    0.00623    0.03763
 10 O     1.01096    0.00611    0.03764
 11 O    -0.00424   -0.02771   -0.28359
 12 O     0.00865   -0.06784    0.08928
 13 Rh    0.02737    0.33598   -0.27757
 14 Rh    0.01030    0.02583    0.02791
 15 O     0.02649    0.01044    0.01283
 16 O    -0.02704    0.01972    0.02075
 17 O     0.04278   -0.05214   -0.87606
 18 O    -0.05394   -0.02856   -0.04515
 19 Rh    0.02406   -0.01192    0.04062
 20 Rh   -0.32025   -0.38094    2.89222
 21 O    -0.03978    0.07302   -0.10625
 22 O     0.02939    0.04674   -0.01656
 23 O    -0.06199    0.07892   -0.11024
 24 O    -0.00182   -0.00708    1.21183
 25 Rh    0.00168    0.01527   -0.94110
 26 Rh    0.00052   -0.00011    1.08397
 27 O    -1.23639    0.01440   -0.63469
 28 O     1.23549    0.01363   -0.63552
 29 O    -0.00217    0.00332   -0.68513
 30 O    -0.00101    0.00568    0.74840
 31 Rh    0.00515   -0.00977   -0.01628
 32 Rh    0.00766   -0.04821    0.28864
 33 O    -1.04517    0.00779    0.01685
 34 O     1.04360    0.00742    0.02205
 35 O    -0.00688   -0.02292   -0.34320
 36 O    -0.00628    0.14117    0.02568
 37 Rh    0.00251    0.02985   -0.48890
 38 Rh    0.00807   -0.01268    0.03027
 39 O     0.00507   -0.01399   -0.04163
 40 O    -0.02798   -0.03334   -0.00285
 41 O    -0.03599    0.07237   -0.99447
 42 O    -0.05205   -0.04000    0.00022
 43 Rh    0.93698    0.01732    0.00498
 44 Rh   -1.11718    0.83376    2.89083
 45 O     1.17987   -0.23030    0.18338
 46 O    -1.26325   -0.18711   -1.34152
 47 O    -0.09508   -0.07867   -0.03281
 48 O    -0.00020    0.02743    1.18550
 49 Rh    0.00295    0.00605   -0.94928
 50 Rh   -0.00029    0.00033    1.09644
 51 O    -1.23469   -0.01422   -0.63138
 52 O     1.23340   -0.01402   -0.63171
 53 O    -0.00066    0.01069   -0.71118
 54 O    -0.00041    0.01355    0.66714
 55 Rh    0.00272   -0.00412   -0.02589
 56 Rh    0.00433    0.05347    0.36479
 57 O    -1.06416   -0.01431    0.03872
 58 O     1.06497   -0.01274    0.04277
 59 O    -0.00289    0.05412   -0.32606
 60 O    -0.01167   -0.05064   -0.02798
 61 Rh    0.03890   -0.38496   -0.22568
 62 Rh    0.01455   -0.02138    0.01133
 63 O     0.03380    0.01247    0.01248
 64 O    -0.01917    0.00195    0.00225
 65 O    -0.01982    0.03194    0.00194
 66 O     0.01468    0.02807    0.00963
 67 Rh   -0.07036    0.00741    0.07217
 68 Rh    0.06467   -0.12293   -0.02346
 69 O     0.18832    0.41852   -0.29920
 70 O     0.00400   -0.05862   -0.04200
 71 O     0.00170   -0.00204   -0.06338
 72 N     0.07853    0.64873   -0.63049
 73 N     0.60941   -1.14537   -0.74882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263495    1.912789   22.832134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.712278    4.075071   22.658458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:31:12  -2.95   +inf  -448.996386    2      1      
iter:   2  02:34:45  -3.89  -3.24  -448.989027    3      1      
iter:   3  02:38:26  -4.10  -2.86  -449.082114    3      1      
iter:   4  02:42:07  -4.18  -2.59  -448.992168    2      1      
iter:   5  02:45:48  -4.48  -2.96  -448.977677    3      1      
iter:   6  02:49:29  -4.99  -3.59  -448.977177    2      1      
iter:   7  02:53:09  -5.13  -3.76  -448.975724    2      1      
iter:   8  02:56:50  -5.22  -3.57  -448.976400    2      1      
iter:   9  03:00:32  -5.09  -3.89  -448.975704    2      1      
iter:  10  03:04:12  -5.22  -3.97  -448.977070    2      1      
iter:  11  03:07:54  -5.88  -4.07  -448.976006    2      1      
iter:  12  03:11:36  -6.16  -4.02  -448.976070    2      1      
iter:  13  03:15:17  -6.54  -4.23  -448.976159    2      1      
iter:  14  03:18:59  -6.95  -4.47  -448.976331    2      1      
iter:  15  03:22:41  -6.97  -4.47  -448.975774    2      1      
iter:  16  03:26:22  -6.83  -4.14  -448.976574    1      1      
iter:  17  03:30:03  -6.99  -4.41  -448.976248    2      1      
iter:  18  03:33:44  -7.16  -4.46  -448.976344    2      1      
iter:  19  03:37:14  -7.56  -4.73  -448.976305    2      1      

Converged after 19 iterations.

Dipole moment: (-59.380588, -37.626428, -0.327959) |e|*Ang

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

Kinetic:        +88.773521
Potential:     -243.385110
External:        +0.000000
XC:            -316.269523
Entropy (-ST):   -1.758975
Local:          +22.784295
--------------------------
Free energy:   -449.855793
Extrapolated:  -448.976305

Fermi level: -6.65355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.80045    0.18064
  0   328     -6.68976    0.13101
  0   329     -6.61432    0.08959
  0   330     -6.59423    0.07909

  1   327     -6.74213    0.31467
  1   328     -6.72637    0.29974
  1   329     -6.67347    0.24428
  1   330     -6.60157    0.16573



Forces in eV/Ang:
  0 O     0.00084   -0.02036    1.19587
  1 Rh    0.00135   -0.02259   -0.95956
  2 Rh    0.00007   -0.00004    1.09732
  3 O    -1.20554    0.00044   -0.62911
  4 O     1.20493   -0.00023   -0.62878
  5 O     0.00112   -0.00777   -0.65168
  6 O    -0.00093   -0.01840    0.66359
  7 Rh    0.00171    0.01270   -0.04559
  8 Rh   -0.01158   -0.01777    0.34286
  9 O    -1.01120    0.00625    0.03775
 10 O     1.01087    0.00605    0.03752
 11 O    -0.00430   -0.02773   -0.28463
 12 O     0.00813   -0.07453    0.08589
 13 Rh    0.03158    0.33647   -0.28011
 14 Rh    0.00898    0.02837    0.02930
 15 O     0.02666    0.01113    0.01265
 16 O    -0.02684    0.01946    0.02023
 17 O     0.03794   -0.04614   -0.87741
 18 O    -0.04704   -0.03218   -0.04568
 19 Rh    0.01928   -0.00942    0.03943
 20 Rh   -0.29471   -0.32485    2.94663
 21 O    -0.02697    0.05647   -0.11400
 22 O     0.02194    0.03343   -0.03248
 23 O    -0.05941    0.07793   -0.11201
 24 O    -0.00182   -0.00706    1.21233
 25 Rh    0.00165    0.01499   -0.94117
 26 Rh    0.00051   -0.00017    1.08393
 27 O    -1.23651    0.01443   -0.63443
 28 O     1.23554    0.01369   -0.63520
 29 O    -0.00209    0.00307   -0.68477
 30 O    -0.00099    0.00553    0.74792
 31 Rh    0.00520   -0.00965   -0.01632
 32 Rh    0.00742   -0.04777    0.28926
 33 O    -1.04507    0.00772    0.01694
 34 O     1.04345    0.00758    0.02207
 35 O    -0.00654   -0.02315   -0.34343
 36 O    -0.00628    0.14269    0.02513
 37 Rh    0.00919    0.03344   -0.49353
 38 Rh    0.00636   -0.01422    0.03261
 39 O     0.00627   -0.01447   -0.04201
 40 O    -0.02856   -0.03348   -0.00615
 41 O    -0.02637    0.04777   -0.98157
 42 O    -0.04594   -0.03632    0.00002
 43 Rh    0.82533    0.02692    0.02068
 44 Rh   -1.06454    0.80632    3.11408
 45 O     1.28212   -0.34537   -0.02324
 46 O    -1.27162   -0.23571   -1.36035
 47 O    -0.09283   -0.08110   -0.03500
 48 O    -0.00018    0.02745    1.18557
 49 Rh    0.00297    0.00621   -0.94947
 50 Rh   -0.00023    0.00029    1.09622
 51 O    -1.23477   -0.01428   -0.63115
 52 O     1.23339   -0.01410   -0.63142
 53 O    -0.00048    0.01028   -0.71051
 54 O    -0.00046    0.01356    0.66672
 55 Rh    0.00236   -0.00434   -0.02624
 56 Rh    0.00410    0.05336    0.36445
 57 O    -1.06382   -0.01429    0.03870
 58 O     1.06480   -0.01283    0.04279
 59 O    -0.00306    0.05410   -0.32666
 60 O    -0.01213   -0.04769   -0.02708
 61 Rh    0.03768   -0.38594   -0.23115
 62 Rh    0.01440   -0.02179    0.01240
 63 O     0.03301    0.01179    0.01231
 64 O    -0.01873    0.00233    0.00204
 65 O    -0.01831    0.03022    0.00470
 66 O     0.01388    0.02889    0.00842
 67 Rh   -0.06682    0.00862    0.07459
 68 Rh    0.05964   -0.12107   -0.02167
 69 O     0.19460    0.41776   -0.31054
 70 O    -0.01283   -0.03566   -0.06420
 71 O     0.00218   -0.00409   -0.06660
 72 N     0.01881    0.65477   -0.63998
 73 N     0.54841   -0.94377   -0.73057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.268540    1.904794   22.830718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.680840    4.095656   22.672168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:45:28  -2.99   +inf  -448.947342    2      1      
iter:   2  03:49:10  -3.47  -2.84  -449.664874    2      1      
iter:   3  03:52:52  -3.80  -2.13  -448.928487    2      1      
iter:   4  03:56:33  -4.26  -3.45  -448.931803    3      1      
iter:   5  04:00:14  -4.70  -3.29  -448.925294    3      1      
iter:   6  04:03:56  -5.10  -3.45  -448.926294    2      1      
iter:   7  04:07:38  -5.17  -3.79  -448.925004    2      1      
iter:   8  04:11:19  -5.18  -3.68  -448.930154    2      1      
iter:   9  04:15:02  -5.44  -3.41  -448.924364    2      1      
iter:  10  04:18:43  -5.40  -3.63  -448.925707    2      1      
iter:  11  04:22:25  -5.57  -3.97  -448.925209    2      1      
iter:  12  04:26:06  -5.66  -3.72  -448.925809    2      1      
iter:  13  04:29:47  -6.06  -4.20  -448.925175    2      1      
iter:  14  04:33:29  -6.54  -4.28  -448.925678    2      1      
iter:  15  04:37:11  -6.95  -4.32  -448.925082    2      1      
iter:  16  04:40:52  -7.01  -4.28  -448.925411    2      1      
iter:  17  04:44:32  -6.81  -4.54  -448.925429    2      1      
iter:  18  04:48:02  -6.83  -4.23  -448.925618    2      1      
iter:  19  04:51:31  -7.16  -4.51  -448.925322    2      1      
iter:  20  04:54:59  -7.11  -4.82  -448.925573    2      1      
iter:  21  04:58:28  -7.32  -4.56  -448.925273    2      1      
iter:  22  05:01:56  -7.72  -4.88  -448.925394    2      1      

Converged after 22 iterations.

Dipole moment: (-59.384938, -37.627566, -0.333958) |e|*Ang

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

Kinetic:        +88.034482
Potential:     -242.759432
External:        +0.000000
XC:            -316.111427
Entropy (-ST):   -1.762276
Local:          +22.792121
--------------------------
Free energy:   -449.806532
Extrapolated:  -448.925394

Fermi level: -6.65850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.80389    0.18013
  0   328     -6.69470    0.13100
  0   329     -6.62064    0.09033
  0   330     -6.60091    0.07997

  1   327     -6.74601    0.31369
  1   328     -6.73093    0.29936
  1   329     -6.67860    0.24448
  1   330     -6.60599    0.16518



Forces in eV/Ang:
  0 O     0.00085   -0.02042    1.19590
  1 Rh    0.00115   -0.02266   -0.95899
  2 Rh    0.00011   -0.00006    1.09803
  3 O    -1.20575    0.00040   -0.62909
  4 O     1.20515   -0.00025   -0.62877
  5 O     0.00120   -0.00693   -0.65150
  6 O    -0.00095   -0.01844    0.66421
  7 Rh    0.00164    0.01301   -0.04499
  8 Rh   -0.01118   -0.01920    0.34445
  9 O    -1.01127    0.00624    0.03757
 10 O     1.01093    0.00595    0.03720
 11 O    -0.00432   -0.02784   -0.28539
 12 O     0.00745   -0.08134    0.08228
 13 Rh    0.03416    0.33609   -0.28254
 14 Rh    0.00813    0.03044    0.03096
 15 O     0.02707    0.01191    0.01284
 16 O    -0.02689    0.01916    0.01998
 17 O     0.03138   -0.04072   -0.87738
 18 O    -0.04021   -0.03570   -0.04585
 19 Rh    0.01577   -0.00716    0.03969
 20 Rh   -0.26682   -0.27179    2.99118
 21 O    -0.01459    0.03999   -0.12153
 22 O     0.01457    0.02191   -0.04680
 23 O    -0.05624    0.07709   -0.11243
 24 O    -0.00180   -0.00700    1.21273
 25 Rh    0.00164    0.01453   -0.94033
 26 Rh    0.00048   -0.00016    1.08470
 27 O    -1.23684    0.01442   -0.63450
 28 O     1.23581    0.01371   -0.63521
 29 O    -0.00200    0.00293   -0.68497
 30 O    -0.00096    0.00546    0.74853
 31 Rh    0.00521   -0.00967   -0.01541
 32 Rh    0.00717   -0.04731    0.29075
 33 O    -1.04511    0.00760    0.01682
 34 O     1.04347    0.00769    0.02189
 35 O    -0.00616   -0.02337   -0.34333
 36 O    -0.00603    0.14406    0.02444
 37 Rh    0.01440    0.03820   -0.49791
 38 Rh    0.00500   -0.01547    0.03540
 39 O     0.00766   -0.01503   -0.04211
 40 O    -0.02888   -0.03352   -0.00959
 41 O    -0.01848    0.02502   -0.96353
 42 O    -0.03978   -0.03215   -0.00035
 43 Rh    0.71965    0.03442    0.03633
 44 Rh   -1.00223    0.77468    3.34006
 45 O     1.36709   -0.43441   -0.18158
 46 O    -1.28251   -0.28299   -1.37409
 47 O    -0.09254   -0.08291   -0.03553
 48 O    -0.00016    0.02752    1.18565
 49 Rh    0.00298    0.00661   -0.94868
 50 Rh   -0.00017    0.00034    1.09698
 51 O    -1.23505   -0.01426   -0.63122
 52 O     1.23360   -0.01410   -0.63142
 53 O    -0.00029    0.00991   -0.71037
 54 O    -0.00053    0.01365    0.66735
 55 Rh    0.00202   -0.00432   -0.02567
 56 Rh    0.00377    0.05349    0.36488
 57 O    -1.06364   -0.01417    0.03843
 58 O     1.06476   -0.01283    0.04258
 59 O    -0.00326    0.05420   -0.32703
 60 O    -0.01218   -0.04434   -0.02637
 61 Rh    0.03654   -0.38745   -0.23599
 62 Rh    0.01418   -0.02205    0.01420
 63 O     0.03204    0.01100    0.01242
 64 O    -0.01840    0.00289    0.00217
 65 O    -0.01639    0.02867    0.00789
 66 O     0.01336    0.02972    0.00727
 67 Rh   -0.06331    0.00959    0.07800
 68 Rh    0.05385   -0.11963   -0.02178
 69 O     0.20172    0.41770   -0.32105
 70 O    -0.02912   -0.01270   -0.08773
 71 O     0.00238   -0.00576   -0.06883
 72 N    -0.03245    0.61161   -0.66044
 73 N     0.49595   -0.75888   -0.81361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273313    1.896781   22.828857    ( 0.0000,  0.0000,  0.0000)
  73 N      3.649271    4.116801   22.684669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:05  -2.99   +inf  -448.889515    2      1      
iter:   2  05:13:46  -3.95  -3.18  -448.966499    2      1      
iter:   3  05:17:25  -4.27  -2.64  -448.889522    2      1      
iter:   4  05:21:05  -4.58  -2.93  -448.882231    2      1      
iter:   5  05:24:44  -4.89  -3.47  -448.883622    2      1      
iter:   6  05:28:24  -5.07  -3.41  -448.880720    2      1      
iter:   7  05:32:03  -5.29  -3.69  -448.879885    2      1      
iter:   8  05:35:43  -5.38  -3.58  -448.882290    2      1      
iter:   9  05:39:23  -5.43  -3.66  -448.879551    2      1      
iter:  10  05:43:02  -5.48  -3.74  -448.880671    2      1      
iter:  11  05:46:42  -5.50  -3.93  -448.881302    2      1      
iter:  12  05:50:22  -5.86  -3.83  -448.880689    2      1      
iter:  13  05:54:01  -6.13  -4.08  -448.880061    2      1      
iter:  14  05:57:40  -6.45  -4.04  -448.880844    2      1      
iter:  15  06:01:21  -6.92  -4.33  -448.880377    2      1      
iter:  16  06:05:02  -7.01  -4.43  -448.880476    2      1      
iter:  17  06:08:44  -6.80  -4.53  -448.880733    2      1      
iter:  18  06:12:20  -6.85  -4.32  -448.880679    2      1      
iter:  19  06:15:48  -7.15  -4.34  -448.880363    2      1      
iter:  20  06:19:17  -7.23  -4.64  -448.880689    2      1      
iter:  21  06:22:45  -7.39  -4.59  -448.880503    2      1      
iter:  22  06:26:13  -7.65  -4.89  -448.880528    2      1      

Converged after 22 iterations.

Dipole moment: (-59.388789, -37.629434, -0.339369) |e|*Ang

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

Kinetic:        +87.361209
Potential:     -242.179161
External:        +0.000000
XC:            -315.976821
Entropy (-ST):   -1.765952
Local:          +22.797221
--------------------------
Free energy:   -449.763504
Extrapolated:  -448.880528

Fermi level: -6.66339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.80672    0.17943
  0   328     -6.69966    0.13105
  0   329     -6.62683    0.09103
  0   330     -6.60788    0.08104

  1   327     -6.74995    0.31282
  1   328     -6.73555    0.29910
  1   329     -6.68384    0.24487
  1   330     -6.61033    0.16461



Forces in eV/Ang:
  0 O     0.00085   -0.02045    1.19591
  1 Rh    0.00099   -0.02274   -0.96003
  2 Rh    0.00014   -0.00009    1.09739
  3 O    -1.20572    0.00038   -0.62902
  4 O     1.20512   -0.00022   -0.62871
  5 O     0.00123   -0.00600   -0.65120
  6 O    -0.00096   -0.01841    0.66382
  7 Rh    0.00156    0.01329   -0.04529
  8 Rh   -0.01066   -0.02058    0.34508
  9 O    -1.01141    0.00629    0.03743
 10 O     1.01106    0.00590    0.03701
 11 O    -0.00439   -0.02792   -0.28646
 12 O     0.00695   -0.08837    0.07898
 13 Rh    0.03573    0.33526   -0.28526
 14 Rh    0.00720    0.03248    0.03232
 15 O     0.02744    0.01266    0.01313
 16 O    -0.02689    0.01901    0.01970
 17 O     0.02530   -0.03467   -0.87660
 18 O    -0.03379   -0.03794   -0.04498
 19 Rh    0.01219   -0.00504    0.03983
 20 Rh   -0.23890   -0.22607    3.02727
 21 O    -0.00226    0.02299   -0.12930
 22 O     0.00724    0.01110   -0.06041
 23 O    -0.05256    0.07596   -0.11227
 24 O    -0.00176   -0.00695    1.21315
 25 Rh    0.00162    0.01407   -0.94101
 26 Rh    0.00045   -0.00014    1.08415
 27 O    -1.23687    0.01444   -0.63452
 28 O     1.23581    0.01377   -0.63518
 29 O    -0.00194    0.00275   -0.68491
 30 O    -0.00092    0.00534    0.74815
 31 Rh    0.00512   -0.00966   -0.01542
 32 Rh    0.00695   -0.04684    0.29109
 33 O    -1.04514    0.00752    0.01676
 34 O     1.04352    0.00783    0.02174
 35 O    -0.00585   -0.02360   -0.34355
 36 O    -0.00557    0.14549    0.02417
 37 Rh    0.01868    0.04331   -0.50249
 38 Rh    0.00382   -0.01667    0.03803
 39 O     0.00889   -0.01555   -0.04189
 40 O    -0.02897   -0.03346   -0.01290
 41 O    -0.01150    0.00402   -0.94680
 42 O    -0.03343   -0.02846   -0.00049
 43 Rh    0.62126    0.04032    0.04908
 44 Rh   -0.93312    0.74796    3.55432
 45 O     1.44267   -0.51491   -0.33447
 46 O    -1.29497   -0.33010   -1.38450
 47 O    -0.09113   -0.08370   -0.03552
 48 O    -0.00015    0.02756    1.18571
 49 Rh    0.00296    0.00705   -0.94947
 50 Rh   -0.00012    0.00037    1.09634
 51 O    -1.23505   -0.01431   -0.63123
 52 O     1.23357   -0.01418   -0.63138
 53 O    -0.00014    0.00944   -0.71012
 54 O    -0.00059    0.01367    0.66694
 55 Rh    0.00171   -0.00432   -0.02600
 56 Rh    0.00340    0.05366    0.36428
 57 O    -1.06352   -0.01415    0.03828
 58 O     1.06478   -0.01294    0.04245
 59 O    -0.00343    0.05431   -0.32764
 60 O    -0.01188   -0.04066   -0.02519
 61 Rh    0.03484   -0.38970   -0.24091
 62 Rh    0.01382   -0.02233    0.01579
 63 O     0.03077    0.01014    0.01256
 64 O    -0.01798    0.00331    0.00241
 65 O    -0.01432    0.02724    0.01090
 66 O     0.01285    0.03033    0.00689
 67 Rh   -0.05980    0.01028    0.08054
 68 Rh    0.04865   -0.11919   -0.02130
 69 O     0.20923    0.41906   -0.33140
 70 O    -0.04537    0.01113   -0.11172
 71 O     0.00252   -0.00730   -0.07069
 72 N    -0.07059    0.57437   -0.64687
 73 N     0.43520   -0.61075   -0.81971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278009    1.888897   22.826936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.617587    4.137944   22.696880    ( 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  06:34:23  -2.98   +inf  -448.851950    2      1      
iter:   2  06:38:04  -3.79  -3.05  -449.058007    3      1      
iter:   3  06:41:44  -4.17  -2.41  -448.841652    2      1      
iter:   4  06:45:25  -4.51  -3.22  -448.850135    3      1      
iter:   5  06:49:04  -4.83  -3.22  -448.841214    2      1      
iter:   6  06:52:44  -5.09  -3.57  -448.841328    2      1      
iter:   7  06:56:24  -5.19  -3.80  -448.840183    2      1      
iter:   8  07:00:04  -5.33  -3.64  -448.846258    2      1      
iter:   9  07:03:44  -5.38  -3.33  -448.840377    2      1      
iter:  10  07:07:24  -5.31  -3.90  -448.841945    2      1      
iter:  11  07:11:04  -5.70  -3.76  -448.840355    2      1      
iter:  12  07:14:44  -5.69  -3.83  -448.841132    2      1      
iter:  13  07:18:23  -5.99  -4.30  -448.840526    2      1      
iter:  14  07:22:04  -6.43  -4.15  -448.841368    2      1      
iter:  15  07:25:45  -6.98  -4.20  -448.840835    2      1      
iter:  16  07:29:26  -6.99  -4.47  -448.840923    2      1      
iter:  17  07:33:09  -6.90  -4.44  -448.840849    2      1      
iter:  18  07:36:50  -6.81  -4.26  -448.841186    2      1      
iter:  19  07:40:30  -6.99  -4.49  -448.840889    2      1      
iter:  20  07:44:05  -7.19  -4.90  -448.841082    2      1      
iter:  21  07:47:32  -7.37  -4.65  -448.840904    1      1      
iter:  22  07:51:00  -7.73  -4.98  -448.840928    2      1      

Converged after 22 iterations.

Dipole moment: (-59.392205, -37.631435, -0.344886) |e|*Ang

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

Kinetic:        +86.693962
Potential:     -241.597400
External:        +0.000000
XC:            -315.852470
Entropy (-ST):   -1.769849
Local:          +22.799904
--------------------------
Free energy:   -449.725852
Extrapolated:  -448.840928

Fermi level: -6.66796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.80941    0.17877
  0   328     -6.70429    0.13107
  0   329     -6.63257    0.09165
  0   330     -6.61487    0.08229

  1   327     -6.75360    0.31196
  1   328     -6.74000    0.29897
  1   329     -6.68875    0.24524
  1   330     -6.61428    0.16397



Forces in eV/Ang:
  0 O     0.00082   -0.02046    1.19598
  1 Rh    0.00088   -0.02270   -0.95944
  2 Rh    0.00017   -0.00001    1.09813
  3 O    -1.20589    0.00036   -0.62894
  4 O     1.20529   -0.00020   -0.62865
  5 O     0.00121   -0.00515   -0.65103
  6 O    -0.00094   -0.01837    0.66439
  7 Rh    0.00148    0.01367   -0.04469
  8 Rh   -0.01003   -0.02165    0.34655
  9 O    -1.01144    0.00631    0.03736
 10 O     1.01112    0.00580    0.03699
 11 O    -0.00443   -0.02798   -0.28716
 12 O     0.00662   -0.09559    0.07550
 13 Rh    0.03611    0.33440   -0.28814
 14 Rh    0.00637    0.03449    0.03322
 15 O     0.02785    0.01344    0.01332
 16 O    -0.02702    0.01885    0.01923
 17 O     0.02050   -0.02871   -0.87551
 18 O    -0.02808   -0.03976   -0.04385
 19 Rh    0.00885   -0.00266    0.03936
 20 Rh   -0.21083   -0.18472    3.05847
 21 O     0.01017    0.00628   -0.13805
 22 O    -0.00119   -0.00028   -0.07426
 23 O    -0.04979    0.07489   -0.11219
 24 O    -0.00170   -0.00690    1.21362
 25 Rh    0.00159    0.01363   -0.94012
 26 Rh    0.00043   -0.00020    1.08498
 27 O    -1.23713    0.01444   -0.63447
 28 O     1.23604    0.01382   -0.63508
 29 O    -0.00189    0.00263   -0.68492
 30 O    -0.00090    0.00525    0.74864
 31 Rh    0.00498   -0.00958   -0.01455
 32 Rh    0.00673   -0.04658    0.29230
 33 O    -1.04507    0.00743    0.01684
 34 O     1.04352    0.00794    0.02173
 35 O    -0.00559   -0.02383   -0.34345
 36 O    -0.00505    0.14705    0.02344
 37 Rh    0.02170    0.04884   -0.50672
 38 Rh    0.00278   -0.01787    0.04039
 39 O     0.01011   -0.01621   -0.04185
 40 O    -0.02891   -0.03325   -0.01606
 41 O    -0.00497   -0.01456   -0.93131
 42 O    -0.02770   -0.02487   -0.00062
 43 Rh    0.52910    0.04520    0.05963
 44 Rh   -0.86085    0.72209    3.75891
 45 O     1.50885   -0.58846   -0.48931
 46 O    -1.30297   -0.37531   -1.39076
 47 O    -0.08784   -0.08408   -0.03573
 48 O    -0.00014    0.02760    1.18576
 49 Rh    0.00291    0.00736   -0.94865
 50 Rh   -0.00007    0.00036    1.09706
 51 O    -1.23526   -0.01433   -0.63120
 52 O     1.23377   -0.01422   -0.63131
 53 O    -0.00003    0.00895   -0.70991
 54 O    -0.00062    0.01368    0.66757
 55 Rh    0.00142   -0.00452   -0.02544
 56 Rh    0.00296    0.05381    0.36452
 57 O    -1.06333   -0.01407    0.03825
 58 O     1.06471   -0.01299    0.04244
 59 O    -0.00359    0.05441   -0.32784
 60 O    -0.01128   -0.03686   -0.02415
 61 Rh    0.03281   -0.39299   -0.24570
 62 Rh    0.01343   -0.02262    0.01702
 63 O     0.02927    0.00929    0.01240
 64 O    -0.01764    0.00379    0.00262
 65 O    -0.01251    0.02591    0.01379
 66 O     0.01231    0.03097    0.00641
 67 Rh   -0.05605    0.01005    0.08229
 68 Rh    0.04321   -0.11943   -0.02158
 69 O     0.21696    0.41974   -0.34202
 70 O    -0.06230    0.03712   -0.13567
 71 O     0.00255   -0.00865   -0.07252
 72 N    -0.06796    0.52284   -0.63075
 73 N     0.40711   -0.45822   -0.84397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.282957    1.880939   22.825097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.585909    4.159115   22.709056    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:08  -3.00   +inf  -448.815172    2      1      
iter:   2  08:02:48  -4.03  -3.38  -448.807106    2      1      
iter:   3  08:06:29  -4.43  -3.41  -448.853052    2      1      
iter:   4  08:10:09  -4.59  -2.78  -448.805132    2      1      
iter:   5  08:13:47  -4.95  -3.35  -448.807922    2      1      
iter:   6  08:17:26  -5.08  -3.50  -448.805635    2      1      
iter:   7  08:21:06  -5.37  -3.55  -448.804854    2      1      
iter:   8  08:24:46  -5.48  -3.60  -448.805526    2      1      
iter:   9  08:28:25  -5.19  -3.99  -448.806390    2      1      
iter:  10  08:32:04  -5.68  -3.92  -448.804142    2      1      
iter:  11  08:35:44  -5.62  -3.70  -448.805895    2      1      
iter:  12  08:39:23  -6.22  -4.23  -448.805377    2      1      
iter:  13  08:43:03  -6.57  -4.16  -448.805139    2      1      
iter:  14  08:46:43  -6.90  -4.19  -448.805521    2      1      
iter:  15  08:50:24  -7.07  -4.49  -448.805490    2      1      
iter:  16  08:54:04  -6.99  -4.59  -448.805225    2      1      
iter:  17  08:57:45  -6.89  -4.56  -448.805814    2      1      
iter:  18  09:01:27  -7.04  -4.36  -448.805493    2      1      
iter:  19  09:05:09  -7.29  -4.45  -448.805312    2      1      
iter:  20  09:08:50  -7.52  -4.62  -448.805556    2      1      

Converged after 20 iterations.

Dipole moment: (-59.395080, -37.633707, -0.349726) |e|*Ang

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

Kinetic:        +86.035942
Potential:     -241.026738
External:        +0.000000
XC:            -315.730837
Entropy (-ST):   -1.773572
Local:          +22.802864
--------------------------
Free energy:   -449.692342
Extrapolated:  -448.805556

Fermi level: -6.67255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.81300    0.17842
  0   328     -6.70893    0.13110
  0   329     -6.63812    0.09217
  0   330     -6.62212    0.08367

  1   327     -6.75742    0.31124
  1   328     -6.74470    0.29908
  1   329     -6.69369    0.24563
  1   330     -6.61823    0.16330



Forces in eV/Ang:
  0 O     0.00076   -0.02039    1.19603
  1 Rh    0.00082   -0.02257   -0.96047
  2 Rh    0.00021    0.00015    1.09731
  3 O    -1.20584    0.00042   -0.62888
  4 O     1.20525   -0.00009   -0.62861
  5 O     0.00118   -0.00420   -0.65040
  6 O    -0.00092   -0.01817    0.66340
  7 Rh    0.00140    0.01413   -0.04558
  8 Rh   -0.00925   -0.02245    0.34646
  9 O    -1.01127    0.00643    0.03660
 10 O     1.01098    0.00579    0.03634
 11 O    -0.00450   -0.02792   -0.28851
 12 O     0.00617   -0.10228    0.07216
 13 Rh    0.03570    0.33358   -0.29210
 14 Rh    0.00548    0.03657    0.03248
 15 O     0.02821    0.01420    0.01295
 16 O    -0.02708    0.01887    0.01803
 17 O     0.01472   -0.02399   -0.87409
 18 O    -0.02235   -0.04025   -0.04184
 19 Rh    0.00546   -0.00067    0.03703
 20 Rh   -0.18371   -0.14611    3.08153
 21 O     0.02249   -0.01146   -0.14688
 22 O    -0.00812   -0.00850   -0.08695
 23 O    -0.04558    0.07335   -0.11198
 24 O    -0.00161   -0.00693    1.21411
 25 Rh    0.00156    0.01324   -0.94072
 26 Rh    0.00040   -0.00032    1.08431
 27 O    -1.23712    0.01449   -0.63437
 28 O     1.23603    0.01393   -0.63493
 29 O    -0.00184    0.00242   -0.68435
 30 O    -0.00086    0.00508    0.74759
 31 Rh    0.00475   -0.00946   -0.01514
 32 Rh    0.00651   -0.04643    0.29183
 33 O    -1.04474    0.00739    0.01635
 34 O     1.04330    0.00809    0.02110
 35 O    -0.00534   -0.02417   -0.34406
 36 O    -0.00423    0.14838    0.02286
 37 Rh    0.02393    0.05462   -0.51128
 38 Rh    0.00209   -0.01914    0.04113
 39 O     0.01106   -0.01682   -0.04210
 40 O    -0.02853   -0.03288   -0.01989
 41 O     0.00188   -0.02971   -0.91345
 42 O    -0.02119   -0.02192   -0.00052
 43 Rh    0.44367    0.04893    0.06582
 44 Rh   -0.77879    0.69039    3.95979
 45 O     1.55913   -0.64160   -0.61488
 46 O    -1.31343   -0.42023   -1.39468
 47 O    -0.08433   -0.08354   -0.03597
 48 O    -0.00014    0.02760    1.18574
 49 Rh    0.00284    0.00753   -0.94939
 50 Rh   -0.00003    0.00032    1.09616
 51 O    -1.23523   -0.01450   -0.63117
 52 O     1.23376   -0.01442   -0.63124
 53 O     0.00005    0.00841   -0.70930
 54 O    -0.00066    0.01362    0.66663
 55 Rh    0.00115   -0.00486   -0.02636
 56 Rh    0.00245    0.05393    0.36317
 57 O    -1.06297   -0.01414    0.03760
 58 O     1.06448   -0.01319    0.04176
 59 O    -0.00372    0.05451   -0.32877
 60 O    -0.01040   -0.03303   -0.02326
 61 Rh    0.03030   -0.39724   -0.25110
 62 Rh    0.01288   -0.02293    0.01677
 63 O     0.02745    0.00837    0.01156
 64 O    -0.01711    0.00408    0.00226
 65 O    -0.01017    0.02472    0.01496
 66 O     0.01180    0.03139    0.00674
 67 Rh   -0.05162    0.00986    0.08162
 68 Rh    0.03836   -0.12094   -0.02110
 69 O     0.22408    0.42075   -0.35246
 70 O    -0.07834    0.06239   -0.16183
 71 O     0.00253   -0.00992   -0.07471
 72 N    -0.07866    0.46499   -0.63225
 73 N     0.38168   -0.34467   -0.94973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.287965    1.871915   22.823271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.553768    4.180746   22.719010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:01  -2.99   +inf  -448.857608    3      1      
iter:   2  09:22:43  -2.79  -2.53  -453.400702    3      1      
iter:   3  09:26:24  -3.20  -1.72  -448.862320    3      1      
iter:   4  09:29:59  -3.64  -2.68  -448.797129    3      1      
iter:   5  09:33:21  -4.15  -2.96  -448.778168    2      1      
iter:   6  09:36:43  -4.56  -3.57  -448.774242    2      1      
iter:   7  09:40:04  -4.89  -3.67  -448.773831    2      1      
iter:   8  09:43:25  -5.30  -3.56  -448.775827    2      1      
iter:   9  09:46:46  -5.28  -3.76  -448.773411    2      1      
iter:  10  09:50:07  -5.41  -3.71  -448.775679    2      1      
iter:  11  09:53:29  -5.59  -3.92  -448.774664    2      1      
iter:  12  09:56:50  -5.92  -3.97  -448.774895    2      1      
iter:  13  10:00:07  -6.36  -4.03  -448.774348    2      1      
iter:  14  10:03:28  -6.85  -4.30  -448.774816    2      1      
iter:  15  10:06:49  -7.13  -4.34  -448.774381    2      1      
iter:  16  10:10:10  -7.14  -4.47  -448.774552    1      1      
iter:  17  10:13:31  -6.99  -4.60  -448.774573    2      1      
iter:  18  10:16:52  -7.09  -4.59  -448.774626    2      1      
iter:  19  10:20:13  -7.29  -4.35  -448.774334    2      1      
iter:  20  10:23:34  -7.44  -4.63  -448.774626    2      1      

Converged after 20 iterations.

Dipole moment: (-59.397205, -37.636945, -0.354311) |e|*Ang

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

Kinetic:        +85.496232
Potential:     -240.548783
External:        +0.000000
XC:            -315.638928
Entropy (-ST):   -1.777837
Local:          +22.805771
--------------------------
Free energy:   -449.663544
Extrapolated:  -448.774626

Fermi level: -6.67649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.81565    0.17797
  0   328     -6.71305    0.13120
  0   329     -6.64302    0.09269
  0   330     -6.62899    0.08521

  1   327     -6.76060    0.31053
  1   328     -6.74873    0.29917
  1   329     -6.69816    0.24620
  1   330     -6.62133    0.16244



Forces in eV/Ang:
  0 O     0.00067   -0.02052    1.19604
  1 Rh    0.00078   -0.02270   -0.96000
  2 Rh    0.00023    0.00001    1.09763
  3 O    -1.20609    0.00033   -0.62864
  4 O     1.20549   -0.00013   -0.62837
  5 O     0.00112   -0.00358   -0.65008
  6 O    -0.00086   -0.01825    0.66405
  7 Rh    0.00130    0.01420   -0.04504
  8 Rh   -0.00835   -0.02366    0.34787
  9 O    -1.01131    0.00642    0.03638
 10 O     1.01106    0.00565    0.03636
 11 O    -0.00452   -0.02817   -0.28896
 12 O     0.00552   -0.10924    0.06949
 13 Rh    0.03452    0.33147   -0.29463
 14 Rh    0.00495    0.03802    0.03289
 15 O     0.02859    0.01491    0.01305
 16 O    -0.02718    0.01865    0.01702
 17 O     0.00925   -0.01850   -0.86999
 18 O    -0.01715   -0.04038   -0.03936
 19 Rh    0.00245    0.00149    0.03636
 20 Rh   -0.15838   -0.11429    3.10483
 21 O     0.03549   -0.03117   -0.15726
 22 O    -0.01554   -0.01705   -0.10021
 23 O    -0.04200    0.07162   -0.11034
 24 O    -0.00150   -0.00679    1.21447
 25 Rh    0.00153    0.01275   -0.93999
 26 Rh    0.00038   -0.00021    1.08469
 27 O    -1.23742    0.01445   -0.63429
 28 O     1.23634    0.01396   -0.63478
 29 O    -0.00181    0.00245   -0.68418
 30 O    -0.00084    0.00509    0.74815
 31 Rh    0.00444   -0.00946   -0.01434
 32 Rh    0.00631   -0.04598    0.29296
 33 O    -1.04463    0.00726    0.01632
 34 O     1.04335    0.00815    0.02098
 35 O    -0.00514   -0.02424   -0.34369
 36 O    -0.00330    0.15006    0.02283
 37 Rh    0.02431    0.06036   -0.51520
 38 Rh    0.00175   -0.01990    0.04322
 39 O     0.01227   -0.01760   -0.04194
 40 O    -0.02797   -0.03244   -0.02339
 41 O     0.00905   -0.04392   -0.89567
 42 O    -0.01564   -0.01888   -0.00038
 43 Rh    0.36654    0.05180    0.07248
 44 Rh   -0.69308    0.66830    4.14116
 45 O     1.59363   -0.68478   -0.72453
 46 O    -1.32169   -0.46921   -1.39374
 47 O    -0.08175   -0.08252   -0.03491
 48 O    -0.00015    0.02764    1.18582
 49 Rh    0.00276    0.00808   -0.94871
 50 Rh    0.00002    0.00036    1.09658
 51 O    -1.23549   -0.01443   -0.63102
 52 O     1.23407   -0.01437   -0.63104
 53 O     0.00005    0.00796   -0.70877
 54 O    -0.00069    0.01367    0.66724
 55 Rh    0.00089   -0.00472   -0.02586
 56 Rh    0.00207    0.05423    0.36309
 57 O    -1.06282   -0.01398    0.03750
 58 O     1.06445   -0.01316    0.04166
 59 O    -0.00388    0.05472   -0.32878
 60 O    -0.00911   -0.02903   -0.02129
 61 Rh    0.02624   -0.40066   -0.25490
 62 Rh    0.01227   -0.02315    0.01804
 63 O     0.02569    0.00767    0.01084
 64 O    -0.01668    0.00455    0.00231
 65 O    -0.00787    0.02384    0.01783
 66 O     0.01157    0.03159    0.00719
 67 Rh   -0.04750    0.00921    0.08150
 68 Rh    0.03344   -0.12204   -0.02296
 69 O     0.23239    0.42272   -0.36206
 70 O    -0.09575    0.09111   -0.18794
 71 O     0.00245   -0.01099   -0.07529
 72 N    -0.12501    0.49695   -0.64181
 73 N     0.32955   -0.25243   -0.98973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.293035    1.862813   22.821462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.521654    4.202387   22.729029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:28  -2.99   +inf  -448.808981    3      1      
iter:   2  10:44:49  -2.89  -2.58  -452.356544    3      1      
iter:   3  10:48:09  -3.28  -1.78  -448.807324    3      1      
iter:   4  10:51:30  -3.73  -2.77  -448.765254    3      1      
iter:   5  10:54:50  -4.23  -3.00  -448.748874    2      1      
iter:   6  10:58:08  -4.64  -3.60  -448.745733    2      1      
iter:   7  11:01:29  -4.92  -3.69  -448.745208    2      1      
iter:   8  11:04:46  -5.29  -3.57  -448.747590    2      1      
iter:   9  11:08:07  -5.29  -3.73  -448.744876    2      1      
iter:  10  11:11:28  -5.46  -3.71  -448.746870    2      1      
iter:  11  11:14:48  -5.72  -4.04  -448.746075    2      1      
iter:  12  11:18:08  -6.03  -4.09  -448.746393    2      1      
iter:  13  11:21:28  -6.40  -4.03  -448.745882    2      1      
iter:  14  11:24:49  -6.89  -4.34  -448.746323    2      1      
iter:  15  11:28:07  -7.15  -4.33  -448.745852    2      1      
iter:  16  11:31:28  -7.15  -4.46  -448.746021    1      1      
iter:  17  11:34:45  -7.01  -4.60  -448.746068    2      1      
iter:  18  11:38:06  -7.11  -4.61  -448.746124    2      1      
iter:  19  11:41:27  -7.32  -4.35  -448.745833    2      1      
iter:  20  11:44:47  -7.58  -4.63  -448.746096    2      1      

Converged after 20 iterations.

Dipole moment: (-59.398832, -37.640094, -0.358943) |e|*Ang

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

Kinetic:        +84.949122
Potential:     -240.064370
External:        +0.000000
XC:            -315.549581
Entropy (-ST):   -1.782027
Local:          +22.809747
--------------------------
Free energy:   -449.637110
Extrapolated:  -448.746096

Fermi level: -6.68043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.81914    0.17781
  0   328     -6.71717    0.13130
  0   329     -6.64779    0.09314
  0   330     -6.63589    0.08677

  1   327     -6.76379    0.30983
  1   328     -6.75294    0.29943
  1   329     -6.70264    0.24680
  1   330     -6.62427    0.16141



Forces in eV/Ang:
  0 O     0.00057   -0.02058    1.19623
  1 Rh    0.00078   -0.02266   -0.95983
  2 Rh    0.00024    0.00002    1.09786
  3 O    -1.20620    0.00032   -0.62856
  4 O     1.20560   -0.00009   -0.62830
  5 O     0.00100   -0.00295   -0.65011
  6 O    -0.00080   -0.01821    0.66418
  7 Rh    0.00119    0.01441   -0.04474
  8 Rh   -0.00732   -0.02448    0.34897
  9 O    -1.01135    0.00644    0.03618
 10 O     1.01115    0.00554    0.03647
 11 O    -0.00457   -0.02830   -0.28975
 12 O     0.00509   -0.11595    0.06673
 13 Rh    0.03267    0.32988   -0.29782
 14 Rh    0.00434    0.03951    0.03285
 15 O     0.02893    0.01561    0.01343
 16 O    -0.02733    0.01854    0.01630
 17 O     0.00494   -0.01344   -0.86646
 18 O    -0.01272   -0.03993   -0.03697
 19 Rh   -0.00071    0.00406    0.03610
 20 Rh   -0.13389   -0.08762    3.12371
 21 O     0.04875   -0.05031   -0.16757
 22 O    -0.02339   -0.02495   -0.11269
 23 O    -0.03888    0.06946   -0.10920
 24 O    -0.00138   -0.00671    1.21499
 25 Rh    0.00149    0.01228   -0.93952
 26 Rh    0.00037   -0.00023    1.08498
 27 O    -1.23755    0.01444   -0.63427
 28 O     1.23650    0.01402   -0.63470
 29 O    -0.00179    0.00242   -0.68421
 30 O    -0.00080    0.00504    0.74823
 31 Rh    0.00406   -0.00946   -0.01386
 32 Rh    0.00612   -0.04578    0.29372
 33 O    -1.04446    0.00718    0.01635
 34 O     1.04337    0.00823    0.02092
 35 O    -0.00498   -0.02439   -0.34371
 36 O    -0.00238    0.15184    0.02218
 37 Rh    0.02355    0.06614   -0.51917
 38 Rh    0.00154   -0.02079    0.04495
 39 O     0.01341   -0.01844   -0.04139
 40 O    -0.02733   -0.03183   -0.02611
 41 O     0.01544   -0.05600   -0.87946
 42 O    -0.01058   -0.01630   -0.00057
 43 Rh    0.29615    0.05389    0.07733
 44 Rh   -0.60695    0.64624    4.31900
 45 O     1.62048   -0.72028   -0.83687
 46 O    -1.32655   -0.51399   -1.38751
 47 O    -0.07604   -0.08104   -0.03438
 48 O    -0.00015    0.02767    1.18602
 49 Rh    0.00266    0.00843   -0.94831
 50 Rh    0.00006    0.00039    1.09681
 51 O    -1.23560   -0.01447   -0.63100
 52 O     1.23424   -0.01443   -0.63099
 53 O     0.00003    0.00751   -0.70857
 54 O    -0.00070    0.01366    0.66746
 55 Rh    0.00065   -0.00477   -0.02562
 56 Rh    0.00169    0.05448    0.36268
 57 O    -1.06269   -0.01390    0.03748
 58 O     1.06444   -0.01320    0.04161
 59 O    -0.00401    0.05490   -0.32911
 60 O    -0.00760   -0.02540   -0.01963
 61 Rh    0.02159   -0.40485   -0.25889
 62 Rh    0.01159   -0.02333    0.01875
 63 O     0.02382    0.00707    0.01020
 64 O    -0.01624    0.00488    0.00273
 65 O    -0.00587    0.02313    0.02050
 66 O     0.01120    0.03177    0.00756
 67 Rh   -0.04264    0.00796    0.08182
 68 Rh    0.02872   -0.12453   -0.02372
 69 O     0.24018    0.42410   -0.37129
 70 O    -0.11348    0.12082   -0.21280
 71 O     0.00233   -0.01201   -0.07643
 72 N    -0.12566    0.49150   -0.64467
 73 N     0.24051   -0.17802   -1.06772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.298775    1.853109   22.819768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.489075    4.223648   22.738332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:10  -3.00   +inf  -448.773927    3      1      
iter:   2  11:56:29  -2.95  -2.62  -451.781435    3      1      
iter:   3  11:59:46  -3.33  -1.81  -448.771763    3      1      
iter:   4  12:03:07  -3.81  -2.82  -448.742458    3      1      
iter:   5  12:06:27  -4.29  -2.99  -448.724711    2      1      
iter:   6  12:09:48  -4.65  -3.64  -448.721551    2      1      
iter:   7  12:13:09  -4.97  -3.67  -448.721310    2      1      
iter:   8  12:16:27  -5.30  -3.59  -448.723853    2      1      
iter:   9  12:19:45  -5.30  -3.72  -448.720837    2      1      
iter:  10  12:23:07  -5.48  -3.67  -448.722824    2      1      
iter:  11  12:26:24  -5.80  -4.12  -448.722183    2      1      
iter:  12  12:29:45  -6.17  -4.37  -448.722218    2      1      
iter:  13  12:33:06  -6.70  -4.32  -448.721968    2      1      
iter:  14  12:36:27  -6.88  -4.24  -448.722561    2      1      
iter:  15  12:39:48  -6.99  -4.19  -448.721856    2      1      
iter:  16  12:43:09  -7.10  -4.45  -448.722127    2      1      
iter:  17  12:46:29  -7.12  -4.65  -448.722141    2      1      
iter:  18  12:49:48  -7.37  -4.58  -448.722091    2      1      
iter:  19  12:53:08  -7.41  -4.65  -448.721938    2      1      

Converged after 19 iterations.

Dipole moment: (-59.399949, -37.643285, -0.364350) |e|*Ang

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

Kinetic:        +84.434374
Potential:     -239.605830
External:        +0.000000
XC:            -315.470559
Entropy (-ST):   -1.786601
Local:          +22.813378
--------------------------
Free energy:   -449.615239
Extrapolated:  -448.721938

Fermi level: -6.68386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.82194    0.17758
  0   328     -6.72080    0.13140
  0   329     -6.65215    0.09364
  0   330     -6.64220    0.08830

  1   327     -6.76625    0.30891
  1   328     -6.75674    0.29979
  1   329     -6.70671    0.24750
  1   330     -6.62644    0.16012



Forces in eV/Ang:
  0 O     0.00045   -0.02056    1.19654
  1 Rh    0.00078   -0.02235   -0.95633
  2 Rh    0.00025    0.00026    1.10116
  3 O    -1.20677    0.00033   -0.62852
  4 O     1.20617   -0.00001   -0.62827
  5 O     0.00083   -0.00231   -0.65103
  6 O    -0.00071   -0.01811    0.66698
  7 Rh    0.00107    0.01490   -0.04223
  8 Rh   -0.00615   -0.02475    0.35236
  9 O    -1.01155    0.00647    0.03682
 10 O     1.01142    0.00545    0.03753
 11 O    -0.00462   -0.02826   -0.28965
 12 O     0.00471   -0.12258    0.06380
 13 Rh    0.03048    0.32836   -0.29997
 14 Rh    0.00374    0.04132    0.03396
 15 O     0.02949    0.01632    0.01451
 16 O    -0.02772    0.01844    0.01614
 17 O     0.00077   -0.00801   -0.86245
 18 O    -0.00897   -0.03886   -0.03502
 19 Rh   -0.00421    0.00711    0.03915
 20 Rh   -0.11204   -0.06480    3.14206
 21 O     0.06255   -0.07079   -0.17812
 22 O    -0.03108   -0.03202   -0.12407
 23 O    -0.03611    0.06740   -0.10700
 24 O    -0.00125   -0.00669    1.21565
 25 Rh    0.00144    0.01195   -0.93575
 26 Rh    0.00035   -0.00042    1.08837
 27 O    -1.23814    0.01445   -0.63415
 28 O     1.23713    0.01410   -0.63452
 29 O    -0.00177    0.00235   -0.68510
 30 O    -0.00076    0.00495    0.75088
 31 Rh    0.00363   -0.00935   -0.01113
 32 Rh    0.00593   -0.04591    0.29679
 33 O    -1.04448    0.00711    0.01727
 34 O     1.04361    0.00832    0.02174
 35 O    -0.00490   -0.02464   -0.34296
 36 O    -0.00133    0.15393    0.02105
 37 Rh    0.02134    0.07167   -0.52285
 38 Rh    0.00153   -0.02198    0.04800
 39 O     0.01458   -0.01938   -0.03970
 40 O    -0.02664   -0.03102   -0.02746
 41 O     0.02091   -0.06748   -0.86301
 42 O    -0.00606   -0.01415   -0.00135
 43 Rh    0.23300    0.05544    0.08436
 44 Rh   -0.51817    0.62782    4.48546
 45 O     1.63519   -0.74457   -0.93720
 46 O    -1.32872   -0.55992   -1.37439
 47 O    -0.06906   -0.07950   -0.03286
 48 O    -0.00015    0.02767    1.18624
 49 Rh    0.00255    0.00841   -0.94462
 50 Rh    0.00009    0.00035    1.10001
 51 O    -1.23616   -0.01456   -0.63097
 52 O     1.23489   -0.01455   -0.63094
 53 O    -0.00006    0.00706   -0.70913
 54 O    -0.00070    0.01361    0.67044
 55 Rh    0.00042   -0.00523   -0.02317
 56 Rh    0.00140    0.05457    0.36443
 57 O    -1.06275   -0.01384    0.03836
 58 O     1.06462   -0.01328    0.04244
 59 O    -0.00418    0.05502   -0.32854
 60 O    -0.00560   -0.02238   -0.01794
 61 Rh    0.01572   -0.40902   -0.26153
 62 Rh    0.01085   -0.02362    0.02082
 63 O     0.02222    0.00657    0.01002
 64 O    -0.01602    0.00509    0.00403
 65 O    -0.00400    0.02238    0.02457
 66 O     0.01089    0.03168    0.00728
 67 Rh   -0.03751    0.00589    0.08533
 68 Rh    0.02443   -0.12720   -0.02428
 69 O     0.24696    0.42435   -0.37838
 70 O    -0.13137    0.15228   -0.23625
 71 O     0.00218   -0.01295   -0.07610
 72 N    -0.10394    0.42682   -0.60729
 73 N     0.18424   -0.05572   -1.14932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.306029    1.841775   22.818806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.456105    4.244677   22.746744    ( 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  13:10:54  -2.95   +inf  -448.878351    3      1      
iter:   2  13:14:14  -2.66  -2.46  -455.375093    3      1      
iter:   3  13:17:34  -2.95  -1.65  -448.782440    3      1      
iter:   4  13:20:51  -3.48  -2.65  -448.718675    3      1      
iter:   5  13:24:11  -4.47  -3.06  -448.704701    2      1      
iter:   6  13:27:29  -4.76  -3.44  -448.703122    2      1      
iter:   7  13:30:50  -5.03  -3.69  -448.701257    2      1      
iter:   8  13:34:11  -5.21  -3.73  -448.700436    2      1      
iter:   9  13:37:31  -5.29  -3.78  -448.704060    2      1      
iter:  10  13:40:51  -5.46  -3.59  -448.699752    2      1      
iter:  11  13:44:10  -5.61  -3.81  -448.702177    2      1      
iter:  12  13:47:28  -5.76  -3.68  -448.700932    2      1      
iter:  13  13:50:49  -6.25  -4.15  -448.700471    2      1      
iter:  14  13:54:10  -6.63  -4.28  -448.700816    2      1      
iter:  15  13:57:30  -6.67  -4.40  -448.700816    2      1      
iter:  16  14:00:52  -6.90  -4.51  -448.700469    2      1      
iter:  17  14:04:10  -6.96  -4.48  -448.701262    2      1      
iter:  18  14:07:31  -6.90  -4.20  -448.700788    2      1      
iter:  19  14:10:48  -7.01  -4.62  -448.700646    2      1      
iter:  20  14:14:06  -7.37  -4.80  -448.700826    2      1      
iter:  21  14:17:27  -7.71  -4.91  -448.700743    2      1      

Converged after 21 iterations.

Dipole moment: (-59.400391, -37.646735, -0.367894) |e|*Ang

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

Kinetic:        +83.922241
Potential:     -239.150819
External:        +0.000000
XC:            -315.394914
Entropy (-ST):   -1.790391
Local:          +22.817945
--------------------------
Free energy:   -449.595939
Extrapolated:  -448.700743

Fermi level: -6.68795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.82628    0.17767
  0   328     -6.72518    0.13156
  0   329     -6.65747    0.09430
  0   330     -6.64840    0.08942

  1   327     -6.76982    0.30842
  1   328     -6.76129    0.30024
  1   329     -6.71149    0.24826
  1   330     -6.62924    0.15880



Forces in eV/Ang:
  0 O     0.00034   -0.02076    1.19579
  1 Rh    0.00083   -0.02253   -0.96054
  2 Rh    0.00026   -0.00002    1.09804
  3 O    -1.20646    0.00026   -0.62898
  4 O     1.20586   -0.00001   -0.62873
  5 O     0.00061   -0.00195   -0.65114
  6 O    -0.00069   -0.01821    0.66505
  7 Rh    0.00095    0.01471   -0.04373
  8 Rh   -0.00488   -0.02582    0.35130
  9 O    -1.01160    0.00646    0.03616
 10 O     1.01153    0.00531    0.03738
 11 O    -0.00472   -0.02867   -0.29133
 12 O     0.00494   -0.12856    0.06165
 13 Rh    0.02851    0.32674   -0.30336
 14 Rh    0.00293    0.04210    0.03316
 15 O     0.02949    0.01687    0.01481
 16 O    -0.02766    0.01820    0.01538
 17 O    -0.00252   -0.00340   -0.85911
 18 O    -0.00618   -0.03736   -0.03224
 19 Rh   -0.00893    0.00979    0.03945
 20 Rh   -0.09088   -0.04965    3.17113
 21 O     0.07775   -0.09188   -0.19021
 22 O    -0.03936   -0.03817   -0.13622
 23 O    -0.03537    0.06418   -0.10591
 24 O    -0.00115   -0.00652    1.21511
 25 Rh    0.00140    0.01150   -0.93974
 26 Rh    0.00035   -0.00022    1.08527
 27 O    -1.23779    0.01444   -0.63477
 28 O     1.23683    0.01416   -0.63508
 29 O    -0.00175    0.00244   -0.68508
 30 O    -0.00075    0.00502    0.74891
 31 Rh    0.00314   -0.00947   -0.01262
 32 Rh    0.00569   -0.04544    0.29534
 33 O    -1.04428    0.00701    0.01686
 34 O     1.04367    0.00833    0.02127
 35 O    -0.00484   -0.02451   -0.34387
 36 O    -0.00057    0.15583    0.02043
 37 Rh    0.01852    0.07653   -0.52668
 38 Rh    0.00163   -0.02246    0.04888
 39 O     0.01569   -0.02053   -0.03963
 40 O    -0.02601   -0.03012   -0.02938
 41 O     0.02271   -0.07656   -0.85274
 42 O    -0.00211   -0.01253   -0.00137
 43 Rh    0.17680    0.05704    0.08524
 44 Rh   -0.43794    0.61779    4.63806
 45 O     1.64904   -0.76980   -1.05608
 46 O    -1.32554   -0.60553   -1.35340
 47 O    -0.05613   -0.07721   -0.03291
 48 O    -0.00015    0.02774    1.18565
 49 Rh    0.00243    0.00896   -0.94865
 50 Rh    0.00013    0.00044    1.09700
 51 O    -1.23581   -0.01453   -0.63151
 52 O     1.23465   -0.01455   -0.63147
 53 O    -0.00001    0.00673   -0.70879
 54 O    -0.00066    0.01364    0.66845
 55 Rh    0.00018   -0.00479   -0.02479
 56 Rh    0.00111    0.05487    0.36167
 57 O    -1.06268   -0.01370    0.03796
 58 O     1.06467   -0.01327    0.04197
 59 O    -0.00419    0.05525   -0.32988
 60 O    -0.00400   -0.01905   -0.01574
 61 Rh    0.00936   -0.41215   -0.26567
 62 Rh    0.01002   -0.02362    0.02069
 63 O     0.02039    0.00641    0.00900
 64 O    -0.01559    0.00527    0.00447
 65 O    -0.00303    0.02214    0.02679
 66 O     0.01019    0.03155    0.00831
 67 Rh   -0.03102    0.00421    0.08523
 68 Rh    0.02092   -0.13041   -0.02321
 69 O     0.25394    0.42365   -0.38711
 70 O    -0.15033    0.18342   -0.25848
 71 O     0.00211   -0.01389   -0.07734
 72 N    -0.14300    0.41835   -0.63693
 73 N     0.13989    0.04264   -1.18592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.313854    1.829450   22.817690    ( 0.0000,  0.0000,  0.0000)
  73 N      3.423125    4.265491   22.755638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:10  -2.99   +inf  -448.690659    2      1      
iter:   2  14:38:47  -3.90  -3.26  -448.765117    2      1      
iter:   3  14:42:25  -4.12  -2.53  -448.735207    2      1      
iter:   4  14:46:03  -4.62  -2.74  -448.681415    2      1      
iter:   5  14:49:42  -5.01  -3.59  -448.681928    2      1      
iter:   6  14:53:20  -5.21  -3.48  -448.679818    2      1      
iter:   7  14:56:58  -5.30  -3.69  -448.678349    2      1      
iter:   8  15:00:36  -5.38  -3.53  -448.679462    2      1      
iter:   9  15:04:14  -5.39  -4.04  -448.679273    2      1      
iter:  10  15:07:52  -5.52  -4.14  -448.679340    2      1      
iter:  11  15:11:31  -6.19  -4.27  -448.679730    2      1      
iter:  12  15:15:09  -6.79  -4.46  -448.679404    2      1      
iter:  13  15:18:48  -7.00  -4.46  -448.679452    2      1      
iter:  14  15:22:26  -6.87  -4.35  -448.679951    2      1      
iter:  15  15:26:04  -6.77  -4.21  -448.679632    2      1      
iter:  16  15:29:44  -6.90  -4.64  -448.679555    2      1      
iter:  17  15:33:22  -7.32  -4.82  -448.679705    2      1      
iter:  18  15:37:01  -7.73  -4.62  -448.679559    2      1      

Converged after 18 iterations.

Dipole moment: (-59.400684, -37.650576, -0.371623) |e|*Ang

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

Kinetic:        +83.370463
Potential:     -238.662495
External:        +0.000000
XC:            -315.314461
Entropy (-ST):   -1.793927
Local:          +22.823899
--------------------------
Free energy:   -449.576522
Extrapolated:  -448.679559

Fermi level: -6.69180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.83087    0.17794
  0   328     -6.72928    0.13169
  0   329     -6.66303    0.09524
  0   330     -6.65337    0.09002

  1   327     -6.77308    0.30787
  1   328     -6.76571    0.30080
  1   329     -6.71600    0.24898
  1   330     -6.63159    0.15727



Forces in eV/Ang:
  0 O     0.00020   -0.02093    1.19584
  1 Rh    0.00087   -0.02256   -0.96211
  2 Rh    0.00027   -0.00013    1.09656
  3 O    -1.20616    0.00022   -0.62886
  4 O     1.20556    0.00000   -0.62861
  5 O     0.00041   -0.00165   -0.65080
  6 O    -0.00063   -0.01826    0.66381
  7 Rh    0.00083    0.01466   -0.04482
  8 Rh   -0.00351   -0.02646    0.35072
  9 O    -1.01162    0.00647    0.03494
 10 O     1.01162    0.00518    0.03670
 11 O    -0.00479   -0.02893   -0.29265
 12 O     0.00460   -0.13391    0.06018
 13 Rh    0.02653    0.32534   -0.30606
 14 Rh    0.00220    0.04319    0.03261
 15 O     0.02958    0.01731    0.01517
 16 O    -0.02757    0.01794    0.01411
 17 O    -0.00686    0.00004   -0.85526
 18 O    -0.00310   -0.03517   -0.02892
 19 Rh   -0.01356    0.01263    0.03936
 20 Rh   -0.07301   -0.03032    3.18810
 21 O     0.09390   -0.11644   -0.20389
 22 O    -0.04682   -0.04270   -0.14828
 23 O    -0.03339    0.06105   -0.10408
 24 O    -0.00101   -0.00637    1.21536
 25 Rh    0.00135    0.01116   -0.94111
 26 Rh    0.00035   -0.00013    1.08386
 27 O    -1.23746    0.01441   -0.63476
 28 O     1.23656    0.01421   -0.63500
 29 O    -0.00171    0.00255   -0.68457
 30 O    -0.00073    0.00510    0.74760
 31 Rh    0.00260   -0.00948   -0.01365
 32 Rh    0.00542   -0.04514    0.29439
 33 O    -1.04400    0.00693    0.01598
 34 O     1.04367    0.00838    0.02031
 35 O    -0.00478   -0.02449   -0.34453
 36 O     0.00042    0.15765    0.02030
 37 Rh    0.01476    0.08126   -0.52974
 38 Rh    0.00212   -0.02315    0.04995
 39 O     0.01666   -0.02167   -0.03894
 40 O    -0.02511   -0.02904   -0.03128
 41 O     0.02872   -0.08394   -0.83882
 42 O     0.00213   -0.01149   -0.00100
 43 Rh    0.12526    0.05777    0.08666
 44 Rh   -0.34668    0.59617    4.78998
 45 O     1.63908   -0.76973   -1.13280
 46 O    -1.31869   -0.65270   -1.33115
 47 O    -0.04663   -0.07496   -0.03214
 48 O    -0.00017    0.02777    1.18580
 49 Rh    0.00230    0.00927   -0.95005
 50 Rh    0.00016    0.00047    1.09561
 51 O    -1.23547   -0.01452   -0.63144
 52 O     1.23443   -0.01456   -0.63138
 53 O    -0.00010    0.00642   -0.70796
 54 O    -0.00064    0.01360    0.66724
 55 Rh   -0.00003   -0.00464   -0.02600
 56 Rh    0.00092    0.05499    0.35911
 57 O    -1.06260   -0.01357    0.03703
 58 O     1.06472   -0.01327    0.04099
 59 O    -0.00425    0.05544   -0.33103
 60 O    -0.00215   -0.01641   -0.01307
 61 Rh    0.00192   -0.41557   -0.26820
 62 Rh    0.00919   -0.02379    0.02103
 63 O     0.01860    0.00641    0.00771
 64 O    -0.01501    0.00544    0.00487
 65 O    -0.00148    0.02189    0.02941
 66 O     0.00985    0.03123    0.00954
 67 Rh   -0.02479    0.00242    0.08477
 68 Rh    0.01783   -0.13448   -0.02322
 69 O     0.25958    0.42202   -0.39485
 70 O    -0.16909    0.21693   -0.28395
 71 O     0.00208   -0.01460   -0.07762
 72 N    -0.10728    0.41364   -0.60723
 73 N     0.09460    0.08862   -1.22422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.323370    1.815826   22.817409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.390116    4.285925   22.765273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:59:28  -2.98   +inf  -448.679636    2      1      
iter:   2  16:03:08  -3.51  -2.87  -449.216111    3      1      
iter:   3  16:06:46  -3.87  -2.19  -448.664674    2      1      
iter:   4  16:10:24  -4.21  -2.98  -448.673381    3      1      
iter:   5  16:14:04  -4.91  -3.13  -448.659010    2      1      
iter:   6  16:17:41  -5.21  -3.73  -448.658897    2      1      
iter:   7  16:21:20  -5.16  -3.80  -448.657595    2      1      
iter:   8  16:24:58  -5.30  -3.77  -448.659523    2      1      
iter:   9  16:28:36  -5.43  -3.78  -448.657835    2      1      
iter:  10  16:32:15  -5.69  -3.66  -448.658596    2      1      
iter:  11  16:35:54  -5.96  -4.04  -448.658248    2      1      
iter:  12  16:39:32  -6.62  -4.25  -448.658872    1      1      
iter:  13  16:43:10  -6.94  -4.22  -448.658239    2      1      
iter:  14  16:46:50  -7.05  -4.43  -448.658310    2      1      
iter:  15  16:50:28  -6.86  -4.52  -448.658534    2      1      
iter:  16  16:54:07  -6.87  -4.58  -448.658442    2      1      
iter:  17  16:57:46  -7.18  -4.66  -448.658325    2      1      
iter:  18  17:01:25  -7.42  -4.67  -448.658504    2      1      

Converged after 18 iterations.

Dipole moment: (-59.400601, -37.654159, -0.375916) |e|*Ang

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

Kinetic:        +82.747070
Potential:     -238.119931
External:        +0.000000
XC:            -315.216597
Entropy (-ST):   -1.796954
Local:          +22.829431
--------------------------
Free energy:   -449.556981
Extrapolated:  -448.658504

Fermi level: -6.69527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.83568    0.17841
  0   328     -6.73279    0.13171
  0   329     -6.66853    0.09634
  0   330     -6.65703    0.09012

  1   327     -6.77577    0.30713
  1   328     -6.76989    0.30149
  1   329     -6.71991    0.24946
  1   330     -6.63338    0.15557



Forces in eV/Ang:
  0 O     0.00004   -0.02088    1.19585
  1 Rh    0.00091   -0.02215   -0.96119
  2 Rh    0.00027    0.00008    1.09747
  3 O    -1.20631    0.00027   -0.62873
  4 O     1.20570    0.00012   -0.62848
  5 O     0.00022   -0.00136   -0.65126
  6 O    -0.00051   -0.01809    0.66413
  7 Rh    0.00071    0.01502   -0.04401
  8 Rh   -0.00210   -0.02648    0.35220
  9 O    -1.01150    0.00657    0.03468
 10 O     1.01157    0.00514    0.03697
 11 O    -0.00479   -0.02900   -0.29305
 12 O     0.00371   -0.13857    0.05828
 13 Rh    0.02508    0.32420   -0.30845
 14 Rh    0.00178    0.04421    0.03184
 15 O     0.02988    0.01786    0.01550
 16 O    -0.02766    0.01751    0.01250
 17 O    -0.01273    0.00178   -0.85066
 18 O    -0.00001   -0.03287   -0.02653
 19 Rh   -0.01825    0.01551    0.03772
 20 Rh   -0.05747   -0.00698    3.21231
 21 O     0.11201   -0.14456   -0.21960
 22 O    -0.05402   -0.04530   -0.16045
 23 O    -0.03110    0.05748   -0.10272
 24 O    -0.00083   -0.00637    1.21555
 25 Rh    0.00129    0.01090   -0.94006
 26 Rh    0.00036   -0.00033    1.08482
 27 O    -1.23753    0.01442   -0.63458
 28 O     1.23670    0.01428   -0.63475
 29 O    -0.00166    0.00257   -0.68489
 30 O    -0.00070    0.00498    0.74779
 31 Rh    0.00204   -0.00946   -0.01301
 32 Rh    0.00511   -0.04538    0.29551
 33 O    -1.04360    0.00688    0.01601
 34 O     1.04356    0.00846    0.02029
 35 O    -0.00471   -0.02461   -0.34434
 36 O     0.00162    0.15935    0.01935
 37 Rh    0.01006    0.08569   -0.53259
 38 Rh    0.00296   -0.02394    0.05049
 39 O     0.01789   -0.02292   -0.03795
 40 O    -0.02426   -0.02778   -0.03313
 41 O     0.03905   -0.08890   -0.82433
 42 O     0.00607   -0.01083   -0.00139
 43 Rh    0.07898    0.05819    0.08653
 44 Rh   -0.25418    0.56448    4.94160
 45 O     1.61227   -0.75021   -1.18598
 46 O    -1.30513   -0.70203   -1.30786
 47 O    -0.03970   -0.07238   -0.03168
 48 O    -0.00018    0.02775    1.18571
 49 Rh    0.00215    0.00908   -0.94902
 50 Rh    0.00019    0.00046    1.09644
 51 O    -1.23557   -0.01465   -0.63134
 52 O     1.23465   -0.01470   -0.63127
 53 O    -0.00026    0.00617   -0.70787
 54 O    -0.00064    0.01354    0.66780
 55 Rh   -0.00025   -0.00495   -0.02532
 56 Rh    0.00084    0.05504    0.35867
 57 O    -1.06240   -0.01357    0.03704
 58 O     1.06464   -0.01341    0.04093
 59 O    -0.00438    0.05560   -0.33117
 60 O    -0.00028   -0.01425   -0.01108
 61 Rh   -0.00624   -0.41886   -0.27013
 62 Rh    0.00837   -0.02387    0.02141
 63 O     0.01705    0.00647    0.00602
 64 O    -0.01473    0.00559    0.00519
 65 O     0.00023    0.02186    0.03154
 66 O     0.00975    0.03095    0.00996
 67 Rh   -0.01829    0.00063    0.08294
 68 Rh    0.01479   -0.13823   -0.02683
 69 O     0.26480    0.41836   -0.40156
 70 O    -0.18876    0.25230   -0.31007
 71 O     0.00218   -0.01524   -0.07852
 72 N    -0.14676    0.44741   -0.62012
 73 N     0.05067    0.08591   -1.42790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.333130    1.800551   22.817692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.356872    4.306676   22.773290    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:31:02  -2.94   +inf  -448.655399    2      1      
iter:   2  17:34:40  -3.37  -2.84  -449.685237    2      1      
iter:   3  17:38:18  -3.77  -2.05  -448.660179    2      1      
iter:   4  17:41:56  -4.20  -3.02  -448.642933    2      1      
iter:   5  17:45:36  -4.69  -3.35  -448.641296    2      1      
iter:   6  17:49:16  -5.10  -3.60  -448.639756    2      1      
iter:   7  17:52:54  -5.20  -3.75  -448.639559    2      1      
iter:   8  17:56:31  -5.26  -3.78  -448.639796    2      1      
iter:   9  18:00:09  -5.39  -3.98  -448.638765    2      1      
iter:  10  18:03:47  -5.59  -3.64  -448.644451    2      1      
iter:  11  18:07:26  -5.66  -3.42  -448.640064    2      1      
iter:  12  18:11:04  -6.34  -4.04  -448.639953    2      1      
iter:  13  18:14:28  -6.74  -4.30  -448.639860    2      1      
iter:  14  18:18:05  -6.86  -4.40  -448.640114    2      1      
iter:  15  18:21:41  -7.06  -4.46  -448.639828    2      1      
iter:  16  18:25:18  -6.80  -4.54  -448.640271    2      1      
iter:  17  18:28:54  -7.06  -4.31  -448.639760    2      1      
iter:  18  18:32:31  -6.82  -4.39  -448.640035    2      1      
iter:  19  18:36:08  -7.20  -4.40  -448.639865    2      1      
iter:  20  18:39:45  -7.63  -4.99  -448.639962    1      1      

Converged after 20 iterations.

Dipole moment: (-59.400069, -37.657926, -0.380024) |e|*Ang

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

Kinetic:        +82.177676
Potential:     -237.621965
External:        +0.000000
XC:            -315.129979
Entropy (-ST):   -1.799919
Local:          +22.834264
--------------------------
Free energy:   -449.539922
Extrapolated:  -448.639962

Fermi level: -6.69884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.83987    0.17863
  0   328     -6.73647    0.13177
  0   329     -6.67447    0.09764
  0   330     -6.66003    0.08982

  1   327     -6.77886    0.30667
  1   328     -6.77385    0.30187
  1   329     -6.72408    0.25012
  1   330     -6.63510    0.15371



Forces in eV/Ang:
  0 O    -0.00008   -0.02107    1.19610
  1 Rh    0.00092   -0.02208   -0.96084
  2 Rh    0.00027   -0.00003    1.09757
  3 O    -1.20647    0.00022   -0.62858
  4 O     1.20585    0.00014   -0.62832
  5 O    -0.00001   -0.00127   -0.65134
  6 O    -0.00044   -0.01818    0.66432
  7 Rh    0.00060    0.01491   -0.04379
  8 Rh   -0.00067   -0.02687    0.35326
  9 O    -1.01148    0.00657    0.03439
 10 O     1.01161    0.00502    0.03727
 11 O    -0.00485   -0.02925   -0.29369
 12 O     0.00345   -0.14298    0.05703
 13 Rh    0.02387    0.32293   -0.31022
 14 Rh    0.00134    0.04517    0.03169
 15 O     0.02981    0.01832    0.01585
 16 O    -0.02748    0.01698    0.01103
 17 O    -0.01747    0.00454   -0.84574
 18 O     0.00212   -0.03018   -0.02407
 19 Rh   -0.02328    0.01905    0.03863
 20 Rh   -0.04130    0.01018    3.25286
 21 O     0.13070   -0.17314   -0.23604
 22 O    -0.06215   -0.04902   -0.17286
 23 O    -0.03054    0.05384   -0.10081
 24 O    -0.00069   -0.00619    1.21592
 25 Rh    0.00124    0.01064   -0.93959
 26 Rh    0.00038   -0.00024    1.08495
 27 O    -1.23764    0.01438   -0.63450
 28 O     1.23688    0.01431   -0.63460
 29 O    -0.00160    0.00276   -0.68483
 30 O    -0.00068    0.00507    0.74793
 31 Rh    0.00147   -0.00948   -0.01282
 32 Rh    0.00479   -0.04526    0.29627
 33 O    -1.04329    0.00682    0.01604
 34 O     1.04354    0.00849    0.02031
 35 O    -0.00472   -0.02449   -0.34437
 36 O     0.00258    0.16129    0.01879
 37 Rh    0.00437    0.08951   -0.53502
 38 Rh    0.00380   -0.02463    0.05154
 39 O     0.01912   -0.02425   -0.03688
 40 O    -0.02344   -0.02631   -0.03413
 41 O     0.04595   -0.09511   -0.81325
 42 O     0.00912   -0.01067   -0.00140
 43 Rh    0.03993    0.05844    0.08789
 44 Rh   -0.17373    0.54579    5.07809
 45 O     1.57970   -0.73167   -1.24027
 46 O    -1.28656   -0.75069   -1.27586
 47 O    -0.02887   -0.06963   -0.03084
 48 O    -0.00019    0.02778    1.18609
 49 Rh    0.00200    0.00920   -0.94857
 50 Rh    0.00022    0.00049    1.09661
 51 O    -1.23568   -0.01461   -0.63123
 52 O     1.23490   -0.01468   -0.63114
 53 O    -0.00038    0.00600   -0.70727
 54 O    -0.00062    0.01354    0.66801
 55 Rh   -0.00047   -0.00478   -0.02517
 56 Rh    0.00087    0.05508    0.35741
 57 O    -1.06229   -0.01344    0.03709
 58 O     1.06466   -0.01343    0.04091
 59 O    -0.00448    0.05572   -0.33165
 60 O     0.00158   -0.01253   -0.00844
 61 Rh   -0.01495   -0.42090   -0.27160
 62 Rh    0.00757   -0.02409    0.02177
 63 O     0.01566    0.00670    0.00435
 64 O    -0.01441    0.00561    0.00557
 65 O     0.00125    0.02209    0.03466
 66 O     0.00948    0.03036    0.01042
 67 Rh   -0.01129   -0.00203    0.08345
 68 Rh    0.01221   -0.14203   -0.02816
 69 O     0.27011    0.41503   -0.40738
 70 O    -0.20933    0.28911   -0.33348
 71 O     0.00231   -0.01605   -0.07840
 72 N    -0.15227    0.41649   -0.64061
 73 N     0.01547    0.16877   -1.48817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.344654    1.783091   22.818216    ( 0.0000,  0.0000,  0.0000)
  73 N      3.323659    4.327028   22.782383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:02:15  -2.90   +inf  -448.628049    2      1      
iter:   2  19:05:51  -3.64  -2.96  -449.003456    3      1      
iter:   3  19:09:27  -4.05  -2.27  -448.620798    2      1      
iter:   4  19:13:03  -4.51  -3.38  -448.622402    2      1      
iter:   5  19:16:41  -5.11  -3.40  -448.618650    2      1      
iter:   6  19:20:16  -5.30  -3.66  -448.618130    2      1      
iter:   7  19:23:53  -5.21  -3.81  -448.617475    2      1      
iter:   8  19:27:30  -5.25  -3.83  -448.620319    2      1      
iter:   9  19:31:07  -5.49  -3.60  -448.616792    2      1      
iter:  10  19:34:43  -5.64  -3.54  -448.618719    2      1      
iter:  11  19:38:18  -6.08  -4.06  -448.617807    2      1      
iter:  12  19:41:55  -6.22  -3.99  -448.618045    2      1      
iter:  13  19:45:32  -6.70  -4.44  -448.618073    2      1      
iter:  14  19:49:08  -6.85  -4.53  -448.618437    2      1      
iter:  15  19:52:44  -7.01  -4.24  -448.617662    2      1      
iter:  16  19:56:21  -6.98  -4.19  -448.618164    2      1      
iter:  17  19:59:57  -6.99  -4.57  -448.618027    2      1      
iter:  18  20:03:36  -7.06  -4.34  -448.618085    2      1      
iter:  19  20:07:11  -7.27  -4.67  -448.618079    2      1      
iter:  20  20:10:49  -7.47  -4.78  -448.618152    1      1      

Converged after 20 iterations.

Dipole moment: (-59.399355, -37.662011, -0.384045) |e|*Ang

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

Kinetic:        +81.527654
Potential:     -237.056839
External:        +0.000000
XC:            -315.027374
Entropy (-ST):   -1.802415
Local:          +22.839615
--------------------------
Free energy:   -449.519359
Extrapolated:  -448.618152

Fermi level: -6.70245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.84416    0.17886
  0   328     -6.74009    0.13178
  0   329     -6.68028    0.09885
  0   330     -6.66257    0.08924

  1   327     -6.78252    0.30672
  1   328     -6.77743    0.30184
  1   329     -6.72819    0.25067
  1   330     -6.63680    0.15179



Forces in eV/Ang:
  0 O    -0.00022   -0.02116    1.19602
  1 Rh    0.00092   -0.02181   -0.96123
  2 Rh    0.00026    0.00003    1.09733
  3 O    -1.20642    0.00023   -0.62860
  4 O     1.20580    0.00020   -0.62834
  5 O    -0.00022   -0.00121   -0.65152
  6 O    -0.00034   -0.01817    0.66407
  7 Rh    0.00050    0.01497   -0.04380
  8 Rh    0.00077   -0.02697    0.35394
  9 O    -1.01139    0.00660    0.03403
 10 O     1.01159    0.00494    0.03747
 11 O    -0.00491   -0.02945   -0.29446
 12 O     0.00277   -0.14660    0.05565
 13 Rh    0.02353    0.32200   -0.31197
 14 Rh    0.00089    0.04621    0.03129
 15 O     0.02990    0.01864    0.01629
 16 O    -0.02732    0.01626    0.00935
 17 O    -0.02388    0.00606   -0.84114
 18 O     0.00420   -0.02723   -0.02171
 19 Rh   -0.02882    0.02265    0.03809
 20 Rh   -0.02888    0.03121    3.29425
 21 O     0.15295   -0.20656   -0.25556
 22 O    -0.07086   -0.05133   -0.18598
 23 O    -0.02945    0.05005   -0.09956
 24 O    -0.00053   -0.00607    1.21593
 25 Rh    0.00119    0.01051   -0.93997
 26 Rh    0.00040   -0.00027    1.08476
 27 O    -1.23750    0.01437   -0.63449
 28 O     1.23682    0.01436   -0.63453
 29 O    -0.00152    0.00291   -0.68483
 30 O    -0.00065    0.00511    0.74758
 31 Rh    0.00090   -0.00944   -0.01299
 32 Rh    0.00441   -0.04533    0.29658
 33 O    -1.04293    0.00677    0.01602
 34 O     1.04346    0.00855    0.02028
 35 O    -0.00468   -0.02440   -0.34463
 36 O     0.00360    0.16295    0.01793
 37 Rh   -0.00163    0.09279   -0.53754
 38 Rh    0.00483   -0.02548    0.05194
 39 O     0.02029   -0.02571   -0.03550
 40 O    -0.02261   -0.02475   -0.03483
 41 O     0.05635   -0.09959   -0.80374
 42 O     0.01210   -0.01126   -0.00135
 43 Rh    0.00601    0.05798    0.08818
 44 Rh   -0.09283    0.51846    5.21849
 45 O     1.53226   -0.69707   -1.27580
 46 O    -1.26105   -0.80142   -1.24126
 47 O    -0.01993   -0.06709   -0.03038
 48 O    -0.00021    0.02776    1.18608
 49 Rh    0.00185    0.00902   -0.94890
 50 Rh    0.00024    0.00047    1.09641
 51 O    -1.23557   -0.01466   -0.63126
 52 O     1.23492   -0.01474   -0.63115
 53 O    -0.00055    0.00587   -0.70671
 54 O    -0.00061    0.01352    0.66787
 55 Rh   -0.00068   -0.00485   -0.02529
 56 Rh    0.00099    0.05505    0.35560
 57 O    -1.06216   -0.01336    0.03700
 58 O     1.06466   -0.01350    0.04078
 59 O    -0.00459    0.05583   -0.33234
 60 O     0.00328   -0.01105   -0.00586
 61 Rh   -0.02419   -0.42264   -0.27249
 62 Rh    0.00678   -0.02427    0.02208
 63 O     0.01455    0.00722    0.00263
 64 O    -0.01418    0.00572    0.00595
 65 O     0.00235    0.02236    0.03739
 66 O     0.00932    0.02988    0.01078
 67 Rh   -0.00424   -0.00416    0.08267
 68 Rh    0.01025   -0.14620   -0.03170
 69 O     0.27451    0.40942   -0.41321
 70 O    -0.23063    0.32707   -0.35920
 71 O     0.00257   -0.01659   -0.07918
 72 N    -0.16438    0.52472   -0.70874
 73 N     0.04154    0.19462   -1.57397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.356608    1.765336   22.818324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.291166    4.348375   22.791791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:37:41  -2.90   +inf  -448.625269    2      1      
iter:   2  20:41:17  -3.22  -2.75  -450.148686    2      1      
iter:   3  20:44:55  -3.66  -1.96  -448.630947    2      1      
iter:   4  20:48:32  -4.07  -2.87  -448.598002    2      1      
iter:   5  20:52:08  -4.64  -3.63  -448.599381    2      1      
iter:   6  20:55:43  -5.08  -3.54  -448.597490    2      1      
iter:   7  20:59:19  -5.22  -3.69  -448.597231    2      1      
iter:   8  21:02:55  -5.18  -3.79  -448.597341    2      1      
iter:   9  21:06:31  -5.38  -4.05  -448.597060    1      1      
iter:  10  21:10:05  -5.67  -4.10  -448.598325    2      1      
iter:  11  21:13:40  -6.34  -3.93  -448.597142    2      1      
iter:  12  21:17:17  -6.60  -4.15  -448.597572    2      1      
iter:  13  21:20:52  -6.79  -4.24  -448.597556    2      1      
iter:  14  21:24:29  -6.90  -4.38  -448.597387    2      1      
iter:  15  21:28:05  -6.74  -4.55  -448.597594    2      1      
iter:  16  21:31:41  -6.80  -4.41  -448.597220    2      1      
iter:  17  21:35:17  -7.22  -4.91  -448.597482    2      1      
iter:  18  21:38:54  -7.65  -4.60  -448.597367    2      1      

Converged after 18 iterations.

Dipole moment: (-59.398519, -37.666517, -0.388399) |e|*Ang

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

Kinetic:        +80.885645
Potential:     -236.497227
External:        +0.000000
XC:            -314.926466
Entropy (-ST):   -1.804864
Local:          +22.843113
--------------------------
Free energy:   -449.499799
Extrapolated:  -448.597367

Fermi level: -6.70624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.84826    0.17897
  0   328     -6.74391    0.13180
  0   329     -6.68612    0.09997
  0   330     -6.66499    0.08851

  1   327     -6.78702    0.30739
  1   328     -6.78062    0.30126
  1   329     -6.73253    0.25127
  1   330     -6.63860    0.14981



Forces in eV/Ang:
  0 O    -0.00031   -0.02139    1.19608
  1 Rh    0.00090   -0.02164   -0.96106
  2 Rh    0.00025   -0.00017    1.09741
  3 O    -1.20660    0.00020   -0.62863
  4 O     1.20598    0.00023   -0.62837
  5 O    -0.00049   -0.00132   -0.65219
  6 O    -0.00030   -0.01828    0.66414
  7 Rh    0.00041    0.01479   -0.04375
  8 Rh    0.00215   -0.02742    0.35470
  9 O    -1.01143    0.00662    0.03339
 10 O     1.01170    0.00486    0.03742
 11 O    -0.00504   -0.02985   -0.29491
 12 O     0.00310   -0.15022    0.05491
 13 Rh    0.02383    0.32057   -0.31265
 14 Rh    0.00014    0.04688    0.03193
 15 O     0.02979    0.01882    0.01651
 16 O    -0.02710    0.01551    0.00790
 17 O    -0.02842    0.00742   -0.83840
 18 O     0.00514   -0.02453   -0.01949
 19 Rh   -0.03504    0.02636    0.04025
 20 Rh   -0.01719    0.04733    3.33193
 21 O     0.17475   -0.23871   -0.27540
 22 O    -0.07981   -0.05431   -0.19856
 23 O    -0.03131    0.04587   -0.09739
 24 O    -0.00044   -0.00588    1.21593
 25 Rh    0.00116    0.01025   -0.93974
 26 Rh    0.00041   -0.00018    1.08483
 27 O    -1.23757    0.01432   -0.63461
 28 O     1.23696    0.01435   -0.63458
 29 O    -0.00142    0.00312   -0.68521
 30 O    -0.00063    0.00521    0.74769
 31 Rh    0.00037   -0.00960   -0.01319
 32 Rh    0.00401   -0.04520    0.29683
 33 O    -1.04271    0.00667    0.01571
 34 O     1.04350    0.00854    0.01995
 35 O    -0.00475   -0.02416   -0.34465
 36 O     0.00418    0.16481    0.01757
 37 Rh   -0.00776    0.09586   -0.53846
 38 Rh    0.00571   -0.02617    0.05330
 39 O     0.02136   -0.02717   -0.03417
 40 O    -0.02198   -0.02304   -0.03446
 41 O     0.06073   -0.10366   -0.79671
 42 O     0.01458   -0.01215   -0.00096
 43 Rh   -0.02196    0.05677    0.08930
 44 Rh   -0.02803    0.49572    5.34939
 45 O     1.48330   -0.66043   -1.31254
 46 O    -1.23044   -0.84269   -1.19834
 47 O    -0.00494   -0.06415   -0.02868
 48 O    -0.00021    0.02782    1.18629
 49 Rh    0.00172    0.00906   -0.94866
 50 Rh    0.00027    0.00059    1.09653
 51 O    -1.23570   -0.01463   -0.63135
 52 O     1.23517   -0.01471   -0.63124
 53 O    -0.00065    0.00583   -0.70646
 54 O    -0.00057    0.01354    0.66793
 55 Rh   -0.00087   -0.00452   -0.02531
 56 Rh    0.00119    0.05520    0.35389
 57 O    -1.06216   -0.01320    0.03669
 58 O     1.06480   -0.01352    0.04040
 59 O    -0.00464    0.05602   -0.33290
 60 O     0.00490   -0.01015   -0.00223
 61 Rh   -0.03323   -0.42337   -0.27145
 62 Rh    0.00604   -0.02438    0.02343
 63 O     0.01369    0.00795    0.00099
 64 O    -0.01385    0.00579    0.00634
 65 O     0.00275    0.02283    0.04154
 66 O     0.00890    0.02955    0.01121
 67 Rh    0.00314   -0.00626    0.08545
 68 Rh    0.00905   -0.15211   -0.03244
 69 O     0.27813    0.40495   -0.41833
 70 O    -0.25156    0.36518   -0.38312
 71 O     0.00282   -0.01713   -0.07859
 72 N    -0.20234    0.46254   -0.71800
 73 N    -0.03009    0.26963   -1.69641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.369970    1.745178   22.818615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257851    4.368774   22.800394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:12:39  -2.88   +inf  -448.589083    2      1      
iter:   2  22:16:17  -3.62  -2.93  -448.919141    3      1      
iter:   3  22:19:51  -3.94  -2.30  -448.580990    2      1      
iter:   4  22:23:25  -4.37  -2.96  -448.585317    2      1      
iter:   5  22:27:02  -5.09  -3.19  -448.575582    2      1      
iter:   6  22:30:37  -5.41  -3.79  -448.574949    2      1      
iter:   7  22:34:14  -5.26  -3.83  -448.573852    2      1      
iter:   8  22:37:50  -5.21  -3.78  -448.575430    2      1      
iter:   9  22:41:27  -5.53  -3.78  -448.573489    2      1      
iter:  10  22:45:02  -5.67  -3.62  -448.575844    2      1      
iter:  11  22:48:39  -6.06  -3.94  -448.574351    2      1      
iter:  12  22:52:15  -6.26  -4.06  -448.574925    2      1      
iter:  13  22:55:52  -6.66  -4.38  -448.574705    2      1      
iter:  14  22:59:26  -6.90  -4.51  -448.575125    2      1      
iter:  15  23:03:02  -7.07  -4.22  -448.574613    2      1      
iter:  16  23:06:38  -7.17  -4.40  -448.574879    2      1      
iter:  17  23:10:15  -6.99  -4.56  -448.574706    2      1      
iter:  18  23:13:51  -7.01  -4.35  -448.574879    2      1      
iter:  19  23:17:28  -7.17  -4.59  -448.574668    2      1      
iter:  20  23:21:06  -7.44  -4.82  -448.574885    2      1      

Converged after 20 iterations.

Dipole moment: (-59.397402, -37.671911, -0.391663) |e|*Ang

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

Kinetic:        +80.310815
Potential:     -235.996346
External:        +0.000000
XC:            -314.831845
Entropy (-ST):   -1.806876
Local:          +22.845928
--------------------------
Free energy:   -449.478323
Extrapolated:  -448.574885

Fermi level: -6.70916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.85056    0.17875
  0   328     -6.74674    0.13175
  0   329     -6.69083    0.10096
  0   330     -6.66629    0.08766

  1   327     -6.79102    0.30842
  1   328     -6.78251    0.30025
  1   329     -6.73584    0.25170
  1   330     -6.63981    0.14811



Forces in eV/Ang:
  0 O    -0.00040   -0.02146    1.19586
  1 Rh    0.00083   -0.02135   -0.96157
  2 Rh    0.00024   -0.00008    1.09711
  3 O    -1.20645    0.00022   -0.62863
  4 O     1.20583    0.00029   -0.62837
  5 O    -0.00069   -0.00142   -0.65251
  6 O    -0.00021   -0.01828    0.66397
  7 Rh    0.00036    0.01470   -0.04359
  8 Rh    0.00350   -0.02743    0.35553
  9 O    -1.01131    0.00668    0.03337
 10 O     1.01163    0.00484    0.03785
 11 O    -0.00514   -0.03000   -0.29558
 12 O     0.00246   -0.15269    0.05362
 13 Rh    0.02525    0.31938   -0.31416
 14 Rh   -0.00026    0.04771    0.03166
 15 O     0.02974    0.01895    0.01681
 16 O    -0.02676    0.01456    0.00599
 17 O    -0.03640    0.00802   -0.83413
 18 O     0.00653   -0.02160   -0.01781
 19 Rh   -0.04096    0.03020    0.03832
 20 Rh   -0.00699    0.06474    3.37216
 21 O     0.20145   -0.27791   -0.29784
 22 O    -0.08972   -0.05662   -0.21190
 23 O    -0.03096    0.04171   -0.09629
 24 O    -0.00031   -0.00573    1.21578
 25 Rh    0.00112    0.01029   -0.94029
 26 Rh    0.00044   -0.00018    1.08459
 27 O    -1.23731    0.01435   -0.63456
 28 O     1.23676    0.01443   -0.63446
 29 O    -0.00129    0.00337   -0.68534
 30 O    -0.00060    0.00528    0.74741
 31 Rh   -0.00016   -0.00945   -0.01337
 32 Rh    0.00355   -0.04529    0.29719
 33 O    -1.04231    0.00668    0.01598
 34 O     1.04336    0.00863    0.02024
 35 O    -0.00470   -0.02401   -0.34488
 36 O     0.00514    0.16625    0.01653
 37 Rh   -0.01436    0.09853   -0.54106
 38 Rh    0.00672   -0.02691    0.05320
 39 O     0.02267   -0.02871   -0.03281
 40 O    -0.02140   -0.02119   -0.03465
 41 O     0.07373   -0.10741   -0.79121
 42 O     0.01679   -0.01359   -0.00088
 43 Rh   -0.04465    0.05537    0.08774
 44 Rh    0.03253    0.47359    5.47436
 45 O     1.42110   -0.61028   -1.32750
 46 O    -1.19721   -0.89247   -1.15952
 47 O     0.00372   -0.06136   -0.02782
 48 O    -0.00022    0.02775    1.18619
 49 Rh    0.00158    0.00867   -0.94913
 50 Rh    0.00029    0.00050    1.09631
 51 O    -1.23549   -0.01472   -0.63133
 52 O     1.23507   -0.01479   -0.63118
 53 O    -0.00080    0.00577   -0.70595
 54 O    -0.00058    0.01349    0.66783
 55 Rh   -0.00108   -0.00459   -0.02530
 56 Rh    0.00151    0.05506    0.35189
 57 O    -1.06200   -0.01319    0.03687
 58 O     1.06477   -0.01368    0.04057
 59 O    -0.00479    0.05601   -0.33361
 60 O     0.00614   -0.00936    0.00047
 61 Rh   -0.04266   -0.42355   -0.27157
 62 Rh    0.00535   -0.02463    0.02377
 63 O     0.01309    0.00873   -0.00092
 64 O    -0.01375    0.00582    0.00647
 65 O     0.00333    0.02346    0.04452
 66 O     0.00872    0.02915    0.01107
 67 Rh    0.01072   -0.00822    0.08384
 68 Rh    0.00786   -0.15702   -0.03816
 69 O     0.28183    0.39791   -0.42257
 70 O    -0.27482    0.40571   -0.40765
 71 O     0.00321   -0.01764   -0.07935
 72 N    -0.22547    0.52896   -0.76676
 73 N     0.00390    0.17842   -1.80801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.383831    1.721739   22.818721    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225055    4.390155   22.808594    ( 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  23:44:32  -2.86   +inf  -448.586543    2      1      
iter:   2  23:48:09  -3.10  -2.69  -450.682697    2      1      
iter:   3  23:51:45  -3.55  -1.88  -448.603760    2      1      
iter:   4  23:55:21  -3.86  -2.75  -448.550141    2      1      
iter:   5  23:58:58  -4.46  -3.42  -448.551109    2      1      
iter:   6  00:02:33  -5.03  -3.55  -448.549298    2      1      
iter:   7  00:06:21  -5.15  -3.77  -448.548771    2      1      
iter:   8  00:09:57  -5.12  -3.70  -448.549195    2      1      
iter:   9  00:13:33  -5.32  -4.08  -448.548810    2      1      
iter:  10  00:17:09  -5.74  -4.05  -448.549185    2      1      
iter:  11  00:20:46  -6.27  -4.23  -448.549694    2      1      
iter:  12  00:24:22  -6.62  -4.17  -448.548982    2      1      
iter:  13  00:27:59  -6.83  -4.34  -448.549032    2      1      
iter:  14  00:31:35  -6.75  -4.42  -448.549933    2      1      
iter:  15  00:35:13  -6.82  -3.99  -448.549247    2      1      
iter:  16  00:38:49  -6.98  -4.53  -448.549303    2      1      
iter:  17  00:42:27  -6.97  -4.44  -448.549204    2      1      
iter:  18  00:46:04  -7.06  -4.64  -448.549080    2      1      
iter:  19  00:49:40  -7.43  -4.53  -448.549038    2      1      

Converged after 19 iterations.

Dipole moment: (-59.396202, -37.678314, -0.395450) |e|*Ang

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

Kinetic:        +79.759700
Potential:     -235.511339
External:        +0.000000
XC:            -314.741915
Entropy (-ST):   -1.809518
Local:          +22.849275
--------------------------
Free energy:   -449.453797
Extrapolated:  -448.549038

Fermi level: -6.71207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.85056    0.17773
  0   328     -6.74964    0.13174
  0   329     -6.69549    0.10192
  0   330     -6.66755    0.08678

  1   327     -6.79523    0.30964
  1   328     -6.78411    0.29897
  1   329     -6.73931    0.25230
  1   330     -6.64126    0.14667



Forces in eV/Ang:
  0 O    -0.00044   -0.02176    1.19605
  1 Rh    0.00073   -0.02101   -0.96010
  2 Rh    0.00023   -0.00037    1.09827
  3 O    -1.20685    0.00022   -0.62844
  4 O     1.20624    0.00034   -0.62819
  5 O    -0.00095   -0.00170   -0.65327
  6 O    -0.00018   -0.01849    0.66513
  7 Rh    0.00033    0.01457   -0.04246
  8 Rh    0.00477   -0.02803    0.35736
  9 O    -1.01146    0.00669    0.03329
 10 O     1.01181    0.00479    0.03825
 11 O    -0.00530   -0.03056   -0.29550
 12 O     0.00300   -0.15573    0.05307
 13 Rh    0.02728    0.31770   -0.31427
 14 Rh   -0.00093    0.04816    0.03299
 15 O     0.02939    0.01890    0.01695
 16 O    -0.02630    0.01352    0.00452
 17 O    -0.04248    0.00865   -0.83071
 18 O     0.00672   -0.01892   -0.01682
 19 Rh   -0.04739    0.03454    0.04109
 20 Rh    0.00469    0.07715    3.41815
 21 O     0.22975   -0.31910   -0.32184
 22 O    -0.10165   -0.06270   -0.22624
 23 O    -0.03454    0.03666   -0.09350
 24 O    -0.00026   -0.00556    1.21577
 25 Rh    0.00111    0.00991   -0.93885
 26 Rh    0.00046   -0.00016    1.08563
 27 O    -1.23759    0.01422   -0.63453
 28 O     1.23711    0.01432   -0.63437
 29 O    -0.00115    0.00365   -0.68598
 30 O    -0.00056    0.00536    0.74874
 31 Rh   -0.00064   -0.00985   -0.01263
 32 Rh    0.00309   -0.04544    0.29860
 33 O    -1.04223    0.00653    0.01618
 34 O     1.04352    0.00856    0.02045
 35 O    -0.00478   -0.02370   -0.34439
 36 O     0.00556    0.16819    0.01630
 37 Rh   -0.02088    0.10033   -0.54218
 38 Rh    0.00760   -0.02767    0.05487
 39 O     0.02378   -0.03043   -0.03076
 40 O    -0.02091   -0.01939   -0.03310
 41 O     0.07984   -0.11235   -0.78560
 42 O     0.01880   -0.01545   -0.00093
 43 Rh   -0.06243    0.05319    0.08764
 44 Rh    0.07339    0.46467    5.58751
 45 O     1.35727   -0.56656   -1.33971
 46 O    -1.15811   -0.93749   -1.11068
 47 O     0.02038   -0.05795   -0.02482
 48 O    -0.00022    0.02789    1.18653
 49 Rh    0.00146    0.00864   -0.94760
 50 Rh    0.00031    0.00076    1.09747
 51 O    -1.23584   -0.01462   -0.63131
 52 O     1.23553   -0.01469   -0.63114
 53 O    -0.00089    0.00591   -0.70568
 54 O    -0.00054    0.01365    0.66907
 55 Rh   -0.00127   -0.00408   -0.02422
 56 Rh    0.00186    0.05549    0.35074
 57 O    -1.06211   -0.01295    0.03706
 58 O     1.06502   -0.01363    0.04072
 59 O    -0.00486    0.05628   -0.33373
 60 O     0.00732   -0.00870    0.00507
 61 Rh   -0.05162   -0.42204   -0.26940
 62 Rh    0.00475   -0.02454    0.02576
 63 O     0.01281    0.00986   -0.00233
 64 O    -0.01359    0.00599    0.00691
 65 O     0.00329    0.02398    0.04974
 66 O     0.00824    0.02882    0.01038
 67 Rh    0.01905   -0.01013    0.08708
 68 Rh    0.00712   -0.16187   -0.04015
 69 O     0.28444    0.39280   -0.42575
 70 O    -0.29713    0.44587   -0.43034
 71 O     0.00359   -0.01794   -0.07771
 72 N    -0.20298    0.48947   -0.75776
 73 N     0.01776    0.21602   -1.94565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.397926    1.697953   22.818870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.192239    4.411556   22.816661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:17  -2.84   +inf  -448.560052    2      1      
iter:   2  01:16:54  -3.34  -2.87  -449.410119    3      1      
iter:   3  01:20:30  -3.43  -2.04  -448.680113    3      1      
iter:   4  01:24:06  -3.98  -2.47  -448.526632    2      1      
iter:   5  01:27:43  -4.83  -3.23  -448.521736    2      1      
iter:   6  01:31:20  -5.49  -3.53  -448.521236    2      1      
iter:   7  01:34:56  -5.48  -3.74  -448.518585    2      1      
iter:   8  01:38:33  -5.46  -3.62  -448.518105    2      1      
iter:   9  01:42:10  -5.17  -3.73  -448.519573    2      1      
iter:  10  01:45:45  -5.65  -4.04  -448.518559    2      1      
iter:  11  01:49:21  -5.91  -4.16  -448.519604    2      1      
iter:  12  01:52:58  -6.25  -4.00  -448.519350    2      1      
iter:  13  01:56:35  -6.71  -4.32  -448.519133    2      1      
iter:  14  02:00:13  -6.79  -4.56  -448.519291    2      1      
iter:  15  02:03:49  -6.54  -4.51  -448.518963    2      1      
iter:  16  02:07:26  -6.94  -4.53  -448.518941    2      1      
iter:  17  02:11:04  -7.31  -4.60  -448.519070    2      1      
iter:  18  02:14:41  -7.60  -4.91  -448.518967    2      1      

Converged after 18 iterations.

Dipole moment: (-59.395089, -37.684898, -0.398563) |e|*Ang

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

Kinetic:        +79.261519
Potential:     -235.075267
External:        +0.000000
XC:            -314.653807
Entropy (-ST):   -1.812148
Local:          +22.854662
--------------------------
Free energy:   -449.425041
Extrapolated:  -448.518967

Fermi level: -6.71457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.84912    0.17631
  0   328     -6.75207    0.13170
  0   329     -6.69952    0.10277
  0   330     -6.66843    0.08592

  1   327     -6.79917    0.31099
  1   328     -6.78525    0.29764
  1   329     -6.74234    0.25287
  1   330     -6.64339    0.14631



Forces in eV/Ang:
  0 O    -0.00045   -0.02179    1.19615
  1 Rh    0.00060   -0.02058   -0.96004
  2 Rh    0.00021   -0.00010    1.09827
  3 O    -1.20687    0.00026   -0.62894
  4 O     1.20628    0.00042   -0.62869
  5 O    -0.00121   -0.00173   -0.65400
  6 O    -0.00016   -0.01837    0.66550
  7 Rh    0.00033    0.01451   -0.04191
  8 Rh    0.00595   -0.02766    0.35819
  9 O    -1.01165    0.00674    0.03310
 10 O     1.01202    0.00480    0.03850
 11 O    -0.00543   -0.03061   -0.29612
 12 O     0.00390   -0.15806    0.05172
 13 Rh    0.03000    0.31620   -0.31351
 14 Rh   -0.00145    0.04912    0.03441
 15 O     0.02901    0.01889    0.01747
 16 O    -0.02595    0.01240    0.00357
 17 O    -0.04806    0.00753   -0.82746
 18 O     0.00675   -0.01661   -0.01602
 19 Rh   -0.05283    0.03912    0.04287
 20 Rh    0.01380    0.09510    3.46816
 21 O     0.25991   -0.35995   -0.35025
 22 O    -0.11569   -0.06780   -0.24244
 23 O    -0.03906    0.03333   -0.09269
 24 O    -0.00024   -0.00539    1.21598
 25 Rh    0.00112    0.01020   -0.93883
 26 Rh    0.00048   -0.00018    1.08576
 27 O    -1.23749    0.01431   -0.63479
 28 O     1.23707    0.01444   -0.63459
 29 O    -0.00100    0.00390   -0.68655
 30 O    -0.00054    0.00538    0.74893
 31 Rh   -0.00104   -0.00943   -0.01253
 32 Rh    0.00259   -0.04578    0.29884
 33 O    -1.04224    0.00659    0.01635
 34 O     1.04373    0.00870    0.02067
 35 O    -0.00488   -0.02346   -0.34475
 36 O     0.00562    0.16984    0.01541
 37 Rh   -0.02768    0.10266   -0.54268
 38 Rh    0.00829   -0.02840    0.05598
 39 O     0.02466   -0.03198   -0.02873
 40 O    -0.02027   -0.01713   -0.03086
 41 O     0.08507   -0.11592   -0.78178
 42 O     0.01987   -0.01724   -0.00074
 43 Rh   -0.07727    0.05078    0.08898
 44 Rh    0.10600    0.45415    5.68696
 45 O     1.28997   -0.51798   -1.33566
 46 O    -1.11691   -0.97993   -1.05510
 47 O     0.03848   -0.05573   -0.02316
 48 O    -0.00021    0.02775    1.18675
 49 Rh    0.00135    0.00787   -0.94751
 50 Rh    0.00032    0.00052    1.09747
 51 O    -1.23583   -0.01479   -0.63165
 52 O     1.23560   -0.01486   -0.63146
 53 O    -0.00097    0.00581   -0.70534
 54 O    -0.00051    0.01353    0.66948
 55 Rh   -0.00143   -0.00446   -0.02376
 56 Rh    0.00226    0.05515    0.34872
 57 O    -1.06225   -0.01295    0.03711
 58 O     1.06530   -0.01383    0.04080
 59 O    -0.00489    0.05609   -0.33456
 60 O     0.00833   -0.00840    0.00928
 61 Rh   -0.06027   -0.42126   -0.26643
 62 Rh    0.00424   -0.02503    0.02791
 63 O     0.01280    0.01078   -0.00347
 64 O    -0.01341    0.00581    0.00775
 65 O     0.00322    0.02475    0.05521
 66 O     0.00754    0.02844    0.00966
 67 Rh    0.02660   -0.01249    0.08977
 68 Rh    0.00620   -0.16756   -0.04456
 69 O     0.28805    0.38528   -0.42861
 70 O    -0.32122    0.48702   -0.45543
 71 O     0.00404   -0.01850   -0.07902
 72 N    -0.24603    0.45064   -0.77848
 73 N     0.03388    0.21113   -2.02794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.411442    1.673461   22.818510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.159253    4.432814   22.824411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:05  -2.80   +inf  -448.700623    3      1      
iter:   2  02:48:42  -2.58  -2.43  -456.624523    3      1      
iter:   3  02:52:20  -2.79  -1.61  -448.653728    3      1      
iter:   4  02:55:56  -3.84  -2.48  -448.505337    2      1      
iter:   5  02:59:34  -4.33  -2.96  -448.492227    2      1      
iter:   6  03:03:10  -4.87  -3.35  -448.490491    2      1      
iter:   7  03:06:47  -5.36  -3.58  -448.488377    2      1      
iter:   8  03:10:23  -5.40  -3.72  -448.487123    2      1      
iter:   9  03:14:00  -5.44  -3.76  -448.489237    1      1      
iter:  10  03:17:37  -5.64  -3.72  -448.486087    2      1      
iter:  11  03:21:12  -5.62  -3.55  -448.487298    2      1      
iter:  12  03:24:49  -5.60  -3.94  -448.487054    2      1      
iter:  13  03:28:25  -6.01  -4.35  -448.487775    2      1      
iter:  14  03:32:01  -6.53  -4.10  -448.487175    2      1      
iter:  15  03:35:38  -6.72  -4.34  -448.487337    2      1      
iter:  16  03:39:14  -6.86  -4.48  -448.487212    2      1      
iter:  17  03:42:51  -6.77  -4.65  -448.487221    2      1      
iter:  18  03:46:27  -6.90  -4.72  -448.487164    2      1      
iter:  19  03:50:02  -7.32  -4.64  -448.487611    2      1      
iter:  20  03:53:39  -7.33  -4.34  -448.487126    2      1      
iter:  21  03:57:17  -7.94  -4.70  -448.487188    2      1      

Converged after 21 iterations.

Dipole moment: (-59.393688, -37.693027, -0.400563) |e|*Ang

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

Kinetic:        +78.859967
Potential:     -234.722345
External:        +0.000000
XC:            -314.575017
Entropy (-ST):   -1.814521
Local:          +22.857468
--------------------------
Free energy:   -449.394449
Extrapolated:  -448.487188

Fermi level: -6.71611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.84600    0.17459
  0   328     -6.75344    0.13161
  0   329     -6.70228    0.10344
  0   330     -6.66836    0.08508

  1   327     -6.80230    0.31247
  1   328     -6.78536    0.29623
  1   329     -6.74417    0.25319
  1   330     -6.64665    0.14801



Forces in eV/Ang:
  0 O    -0.00044   -0.02192    1.19622
  1 Rh    0.00041   -0.02018   -0.95941
  2 Rh    0.00019   -0.00010    1.09852
  3 O    -1.20722    0.00028   -0.62884
  4 O     1.20666    0.00047   -0.62860
  5 O    -0.00143   -0.00192   -0.65437
  6 O    -0.00012   -0.01838    0.66516
  7 Rh    0.00035    0.01436   -0.04127
  8 Rh    0.00707   -0.02771    0.35952
  9 O    -1.01160    0.00676    0.03330
 10 O     1.01197    0.00481    0.03898
 11 O    -0.00560   -0.03083   -0.29610
 12 O     0.00412   -0.15956    0.05073
 13 Rh    0.03351    0.31442   -0.31449
 14 Rh   -0.00187    0.04984    0.03428
 15 O     0.02850    0.01871    0.01706
 16 O    -0.02535    0.01125    0.00154
 17 O    -0.05606    0.00530   -0.82302
 18 O     0.00689   -0.01436   -0.01561
 19 Rh   -0.05756    0.04344    0.04072
 20 Rh    0.02327    0.11336    3.50745
 21 O     0.29309   -0.40481   -0.37617
 22 O    -0.13009   -0.07448   -0.25728
 23 O    -0.04122    0.02908   -0.09185
 24 O    -0.00022   -0.00521    1.21603
 25 Rh    0.00112    0.01024   -0.93826
 26 Rh    0.00051   -0.00016    1.08604
 27 O    -1.23773    0.01434   -0.63464
 28 O     1.23736    0.01448   -0.63438
 29 O    -0.00083    0.00426   -0.68678
 30 O    -0.00051    0.00543    0.74869
 31 Rh   -0.00142   -0.00932   -0.01231
 32 Rh    0.00212   -0.04609    0.29964
 33 O    -1.04203    0.00663    0.01687
 34 O     1.04369    0.00879    0.02124
 35 O    -0.00489   -0.02315   -0.34447
 36 O     0.00601    0.17097    0.01479
 37 Rh   -0.03470    0.10486   -0.54424
 38 Rh    0.00899   -0.02906    0.05530
 39 O     0.02564   -0.03347   -0.02735
 40 O    -0.01972   -0.01505   -0.02978
 41 O     0.09724   -0.11788   -0.77908
 42 O     0.02109   -0.01951   -0.00044
 43 Rh   -0.08679    0.04765    0.08526
 44 Rh    0.12773    0.44215    5.78005
 45 O     1.21617   -0.46312   -1.32489
 46 O    -1.07640   -1.02272   -1.01059
 47 O     0.05159   -0.05260   -0.02066
 48 O    -0.00020    0.02771    1.18701
 49 Rh    0.00125    0.00737   -0.94683
 50 Rh    0.00034    0.00050    1.09775
 51 O    -1.23614   -0.01485   -0.63155
 52 O     1.23598   -0.01491   -0.63132
 53 O    -0.00106    0.00579   -0.70479
 54 O    -0.00052    0.01352    0.66920
 55 Rh   -0.00160   -0.00444   -0.02312
 56 Rh    0.00276    0.05517    0.34693
 57 O    -1.06215   -0.01292    0.03748
 58 O     1.06535   -0.01397    0.04122
 59 O    -0.00503    0.05601   -0.33470
 60 O     0.00890   -0.00805    0.01323
 61 Rh   -0.06870   -0.41976   -0.26479
 62 Rh    0.00379   -0.02539    0.02830
 63 O     0.01279    0.01184   -0.00544
 64 O    -0.01313    0.00578    0.00743
 65 O     0.00312    0.02560    0.05899
 66 O     0.00694    0.02831    0.00865
 67 Rh    0.03482   -0.01404    0.08849
 68 Rh    0.00514   -0.17366   -0.05027
 69 O     0.29067    0.37798   -0.43055
 70 O    -0.34702    0.53033   -0.47821
 71 O     0.00446   -0.01903   -0.07995
 72 N    -0.29479    0.49593   -0.81508
 73 N     0.07875    0.19718   -2.13865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.423989    1.648920   22.817404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.126734    4.454967   22.831604    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:09  -2.85   +inf  -448.634700    3      1      
iter:   2  04:14:46  -2.64  -2.46  -455.639622    3      1      
iter:   3  04:18:25  -2.86  -1.63  -448.567321    3      1      
iter:   4  04:21:59  -4.07  -2.58  -448.458845    2      1      
iter:   5  04:25:34  -4.44  -3.29  -448.458571    2      1      
iter:   6  04:29:11  -4.97  -3.39  -448.456488    2      1      
iter:   7  04:32:48  -5.52  -3.53  -448.454750    2      1      
iter:   8  04:36:24  -5.45  -3.79  -448.453276    2      1      
iter:   9  04:40:00  -5.51  -3.75  -448.456856    2      1      
iter:  10  04:43:38  -5.50  -3.58  -448.452838    2      1      
iter:  11  04:47:14  -5.47  -3.90  -448.453991    2      1      
iter:  12  04:50:50  -5.75  -3.98  -448.453758    2      1      
iter:  13  04:54:26  -6.39  -4.38  -448.454278    2      1      
iter:  14  04:58:02  -6.56  -4.08  -448.453826    2      1      
iter:  15  05:01:37  -6.80  -4.48  -448.453701    2      1      
iter:  16  05:05:16  -6.86  -4.64  -448.453872    2      1      
iter:  17  05:08:52  -6.88  -4.53  -448.453602    2      1      
iter:  18  05:12:28  -6.95  -4.57  -448.453639    2      1      
iter:  19  05:16:06  -7.07  -4.58  -448.454631    2      1      
iter:  20  05:19:44  -6.96  -3.99  -448.453699    2      1      
iter:  21  05:23:21  -7.70  -4.76  -448.453703    2      1      

Converged after 21 iterations.

Dipole moment: (-59.392180, -37.702325, -0.401668) |e|*Ang

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

Kinetic:        +78.514430
Potential:     -234.410490
External:        +0.000000
XC:            -314.508236
Entropy (-ST):   -1.817284
Local:          +22.859235
--------------------------
Free energy:   -449.362345
Extrapolated:  -448.453703

Fermi level: -6.71741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.84129    0.17230
  0   328     -6.75466    0.13157
  0   329     -6.70471    0.10407
  0   330     -6.66818    0.08430

  1   327     -6.80526    0.31401
  1   328     -6.78533    0.29492
  1   329     -6.74585    0.25361
  1   330     -6.65070    0.15073



Forces in eV/Ang:
  0 O    -0.00041   -0.02211    1.19613
  1 Rh    0.00019   -0.01971   -0.96030
  2 Rh    0.00017   -0.00020    1.09759
  3 O    -1.20709    0.00032   -0.62888
  4 O     1.20656    0.00053   -0.62865
  5 O    -0.00165   -0.00221   -0.65462
  6 O    -0.00009   -0.01849    0.66455
  7 Rh    0.00041    0.01429   -0.04157
  8 Rh    0.00810   -0.02797    0.35967
  9 O    -1.01163    0.00679    0.03292
 10 O     1.01197    0.00487    0.03882
 11 O    -0.00577   -0.03120   -0.29652
 12 O     0.00448   -0.16095    0.05018
 13 Rh    0.03753    0.31248   -0.31494
 14 Rh   -0.00225    0.05028    0.03487
 15 O     0.02773    0.01849    0.01684
 16 O    -0.02452    0.01017   -0.00008
 17 O    -0.06384    0.00176   -0.81796
 18 O     0.00648   -0.01267   -0.01477
 19 Rh   -0.06163    0.04806    0.04024
 20 Rh    0.03116    0.13213    3.53707
 21 O     0.32705   -0.44926   -0.40007
 22 O    -0.14519   -0.08289   -0.27095
 23 O    -0.04396    0.02442   -0.09001
 24 O    -0.00023   -0.00507    1.21573
 25 Rh    0.00115    0.01004   -0.93925
 26 Rh    0.00055   -0.00019    1.08502
 27 O    -1.23750    0.01428   -0.63465
 28 O     1.23716    0.01442   -0.63434
 29 O    -0.00065    0.00459   -0.68681
 30 O    -0.00049    0.00547    0.74830
 31 Rh   -0.00174   -0.00948   -0.01308
 32 Rh    0.00170   -0.04653    0.29902
 33 O    -1.04192    0.00656    0.01675
 34 O     1.04373    0.00877    0.02118
 35 O    -0.00492   -0.02286   -0.34465
 36 O     0.00623    0.17180    0.01477
 37 Rh   -0.04187    0.10711   -0.54459
 38 Rh    0.00966   -0.02971    0.05529
 39 O     0.02641   -0.03496   -0.02562
 40 O    -0.01908   -0.01312   -0.02817
 41 O     0.10974   -0.11897   -0.77649
 42 O     0.02222   -0.02185    0.00074
 43 Rh   -0.09234    0.04343    0.08203
 44 Rh    0.13642    0.43268    5.86261
 45 O     1.14293   -0.40876   -1.30879
 46 O    -1.03730   -1.05993   -0.96862
 47 O     0.06610   -0.04896   -0.01628
 48 O    -0.00018    0.02776    1.18709
 49 Rh    0.00115    0.00703   -0.94767
 50 Rh    0.00035    0.00063    1.09687
 51 O    -1.23599   -0.01484   -0.63164
 52 O     1.23588   -0.01489   -0.63137
 53 O    -0.00112    0.00589   -0.70411
 54 O    -0.00053    0.01361    0.66870
 55 Rh   -0.00176   -0.00426   -0.02344
 56 Rh    0.00331    0.05557    0.34383
 57 O    -1.06210   -0.01281    0.03720
 58 O     1.06546   -0.01401    0.04103
 59 O    -0.00518    0.05611   -0.33530
 60 O     0.00923   -0.00756    0.01789
 61 Rh   -0.07665   -0.41792   -0.26189
 62 Rh    0.00345   -0.02550    0.02950
 63 O     0.01281    0.01299   -0.00689
 64 O    -0.01265    0.00583    0.00722
 65 O     0.00289    0.02674    0.06313
 66 O     0.00618    0.02855    0.00807
 67 Rh    0.04359   -0.01530    0.08860
 68 Rh    0.00388   -0.18072   -0.05449
 69 O     0.29297    0.37199   -0.43178
 70 O    -0.37406    0.57464   -0.49882
 71 O     0.00489   -0.01935   -0.07946
 72 N    -0.35240    0.50933   -0.82676
 73 N     0.08325    0.15415   -2.24378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.435150    1.624410   22.815652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.094193    4.477435   22.837626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:32  -2.86   +inf  -448.545321    3      1      
iter:   2  05:37:10  -2.83  -2.56  -452.815170    3      1      
iter:   3  05:40:46  -2.99  -1.72  -448.590969    3      1      
iter:   4  05:44:24  -3.76  -2.47  -448.435129    3      1      
iter:   5  05:48:01  -4.51  -3.02  -448.424488    2      1      
iter:   6  05:51:38  -5.04  -3.44  -448.423989    2      1      
iter:   7  05:55:16  -5.53  -3.69  -448.422175    2      1      
iter:   8  05:58:52  -5.51  -3.80  -448.421053    2      1      
iter:   9  06:02:29  -5.39  -3.80  -448.421368    2      1      
iter:  10  06:06:06  -5.52  -4.03  -448.420417    2      1      
iter:  11  06:09:41  -5.76  -3.75  -448.421727    2      1      
iter:  12  06:13:20  -6.11  -3.99  -448.421018    2      1      
iter:  13  06:16:57  -6.23  -4.27  -448.422517    2      1      
iter:  14  06:20:34  -6.75  -3.94  -448.421940    2      1      
iter:  15  06:24:10  -6.76  -4.07  -448.421526    2      1      
iter:  16  06:27:47  -6.60  -4.54  -448.421453    1      1      
iter:  17  06:31:24  -7.08  -4.64  -448.421342    2      1      
iter:  18  06:34:59  -6.82  -4.58  -448.421467    2      1      
iter:  19  06:38:37  -7.37  -4.89  -448.421576    1      1      
iter:  20  06:42:15  -7.81  -4.85  -448.421405    2      1      

Converged after 20 iterations.

Dipole moment: (-59.390580, -37.712942, -0.402150) |e|*Ang

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

Kinetic:        +78.278966
Potential:     -234.189405
External:        +0.000000
XC:            -314.460884
Entropy (-ST):   -1.820345
Local:          +22.860090
--------------------------
Free energy:   -449.331577
Extrapolated:  -448.421405

Fermi level: -6.71726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.83381    0.16941
  0   328     -6.75434    0.13148
  0   329     -6.70552    0.10460
  0   330     -6.66675    0.08363

  1   327     -6.80684    0.31559
  1   328     -6.78363    0.29337
  1   329     -6.74594    0.25388
  1   330     -6.65360    0.15379



Forces in eV/Ang:
  0 O    -0.00034   -0.02224    1.19587
  1 Rh   -0.00007   -0.01929   -0.95822
  2 Rh    0.00015   -0.00015    1.09951
  3 O    -1.20713    0.00036   -0.62897
  4 O     1.20664    0.00058   -0.62876
  5 O    -0.00186   -0.00244   -0.65532
  6 O    -0.00006   -0.01853    0.66640
  7 Rh    0.00048    0.01419   -0.04040
  8 Rh    0.00905   -0.02792    0.36125
  9 O    -1.01157    0.00681    0.03315
 10 O     1.01186    0.00492    0.03921
 11 O    -0.00594   -0.03141   -0.29634
 12 O     0.00494   -0.16242    0.04862
 13 Rh    0.04182    0.31047   -0.31588
 14 Rh   -0.00258    0.05084    0.03531
 15 O     0.02705    0.01827    0.01647
 16 O    -0.02389    0.00912   -0.00154
 17 O    -0.07095   -0.00392   -0.81237
 18 O     0.00592   -0.01149   -0.01470
 19 Rh   -0.06434    0.05279    0.03806
 20 Rh    0.03435    0.15829    3.55425
 21 O     0.36242   -0.49379   -0.42481
 22 O    -0.16223   -0.09349   -0.28553
 23 O    -0.04623    0.02040   -0.08686
 24 O    -0.00027   -0.00490    1.21543
 25 Rh    0.00119    0.01009   -0.93726
 26 Rh    0.00058   -0.00019    1.08691
 27 O    -1.23745    0.01427   -0.63465
 28 O     1.23716    0.01442   -0.63431
 29 O    -0.00049    0.00495   -0.68735
 30 O    -0.00049    0.00550    0.75019
 31 Rh   -0.00201   -0.00931   -0.01236
 32 Rh    0.00136   -0.04702    0.29986
 33 O    -1.04175    0.00657    0.01727
 34 O     1.04368    0.00880    0.02176
 35 O    -0.00495   -0.02258   -0.34437
 36 O     0.00640    0.17272    0.01404
 37 Rh   -0.04939    0.10963   -0.54575
 38 Rh    0.01020   -0.03023    0.05480
 39 O     0.02727   -0.03631   -0.02381
 40 O    -0.01857   -0.01118   -0.02594
 41 O     0.12198   -0.11871   -0.77480
 42 O     0.02294   -0.02410    0.00177
 43 Rh   -0.09527    0.03868    0.07766
 44 Rh    0.13952    0.42390    5.92707
 45 O     1.06884   -0.35489   -1.28397
 46 O    -0.99917   -1.09455   -0.92672
 47 O     0.08109   -0.04558   -0.00983
 48 O    -0.00016    0.02771    1.18704
 49 Rh    0.00107    0.00649   -0.94554
 50 Rh    0.00036    0.00058    1.09882
 51 O    -1.23603   -0.01488   -0.63174
 52 O     1.23596   -0.01492   -0.63142
 53 O    -0.00117    0.00591   -0.70393
 54 O    -0.00054    0.01364    0.67059
 55 Rh   -0.00189   -0.00438   -0.02225
 56 Rh    0.00390    0.05566    0.34230
 57 O    -1.06195   -0.01275    0.03750
 58 O     1.06547   -0.01409    0.04146
 59 O    -0.00532    0.05604   -0.33532
 60 O     0.00940   -0.00722    0.02167
 61 Rh   -0.08419   -0.41608   -0.25945
 62 Rh    0.00316   -0.02588    0.03066
 63 O     0.01319    0.01404   -0.00825
 64 O    -0.01231    0.00576    0.00720
 65 O     0.00256    0.02801    0.06702
 66 O     0.00521    0.02898    0.00681
 67 Rh    0.05194   -0.01654    0.08719
 68 Rh    0.00214   -0.18854   -0.06110
 69 O     0.29523    0.36564   -0.43203
 70 O    -0.40312    0.62151   -0.51945
 71 O     0.00529   -0.01977   -0.07782
 72 N    -0.35861    0.55696   -0.85792
 73 N     0.02435    0.14771   -2.30594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.445308    1.601453   22.812845    ( 0.0000,  0.0000,  0.0000)
  73 N      3.061567    4.500074   22.842429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:18  -2.84   +inf  -448.615508    2      1      
iter:   2  06:59:56  -2.53  -2.40  -457.847718    3      1      
iter:   3  07:03:33  -2.76  -1.58  -448.485843    3      1      
iter:   4  07:07:10  -3.80  -2.65  -448.396600    3      1      
iter:   5  07:10:47  -4.34  -3.25  -448.397200    2      1      
iter:   6  07:14:25  -4.75  -3.15  -448.391842    2      1      
iter:   7  07:18:00  -5.23  -3.69  -448.390372    2      1      
iter:   8  07:21:38  -5.41  -3.73  -448.388911    2      1      
iter:   9  07:25:15  -5.67  -3.68  -448.393042    2      1      
iter:  10  07:28:52  -5.42  -3.56  -448.389089    2      1      
iter:  11  07:32:30  -5.60  -3.84  -448.389086    2      1      
iter:  12  07:36:07  -5.46  -3.52  -448.390073    2      1      
iter:  13  07:39:45  -5.87  -3.87  -448.389493    2      1      
iter:  14  07:43:22  -6.31  -4.21  -448.389844    1      1      
iter:  15  07:46:59  -6.50  -4.09  -448.389645    2      1      
iter:  16  07:50:36  -6.74  -4.45  -448.389097    2      1      
iter:  17  07:54:13  -6.96  -4.30  -448.389574    2      1      
iter:  18  07:57:50  -6.86  -4.61  -448.389304    2      1      
iter:  19  08:01:27  -7.24  -4.45  -448.389523    2      1      
iter:  20  08:05:04  -7.34  -4.67  -448.389519    2      1      
iter:  21  08:08:41  -7.64  -4.78  -448.389414    2      1      

Converged after 21 iterations.

Dipole moment: (-59.389082, -37.724769, -0.400563) |e|*Ang

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

Kinetic:        +78.204113
Potential:     -234.102640
External:        +0.000000
XC:            -314.439215
Entropy (-ST):   -1.823418
Local:          +22.860037
--------------------------
Free energy:   -449.301124
Extrapolated:  -448.389414

Fermi level: -6.71688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.82560    0.16619
  0   328     -6.75394    0.13146
  0   329     -6.70596    0.10505
  0   330     -6.66518    0.08301

  1   327     -6.80828    0.31725
  1   328     -6.78196    0.29209
  1   329     -6.74587    0.25421
  1   330     -6.65657    0.15716



Forces in eV/Ang:
  0 O    -0.00026   -0.02246    1.19565
  1 Rh   -0.00035   -0.01897   -0.96109
  2 Rh    0.00013   -0.00037    1.09660
  3 O    -1.20686    0.00036   -0.62894
  4 O     1.20641    0.00059   -0.62874
  5 O    -0.00209   -0.00280   -0.65521
  6 O    -0.00003   -0.01867    0.66372
  7 Rh    0.00056    0.01380   -0.04234
  8 Rh    0.00994   -0.02840    0.35968
  9 O    -1.01166    0.00677    0.03224
 10 O     1.01189    0.00496    0.03842
 11 O    -0.00611   -0.03186   -0.29728
 12 O     0.00558   -0.16352    0.04793
 13 Rh    0.04652    0.30818   -0.31700
 14 Rh   -0.00278    0.05052    0.03527
 15 O     0.02587    0.01806    0.01585
 16 O    -0.02285    0.00814   -0.00328
 17 O    -0.07756   -0.01091   -0.80678
 18 O     0.00523   -0.01124   -0.01482
 19 Rh   -0.06590    0.05673    0.03432
 20 Rh    0.03251    0.18689    3.55072
 21 O     0.39798   -0.53721   -0.44857
 22 O    -0.17981   -0.10468   -0.29948
 23 O    -0.04838    0.01671   -0.08441
 24 O    -0.00034   -0.00474    1.21502
 25 Rh    0.00124    0.00987   -0.94021
 26 Rh    0.00062   -0.00012    1.08391
 27 O    -1.23710    0.01425   -0.63466
 28 O     1.23684    0.01439   -0.63428
 29 O    -0.00031    0.00536   -0.68695
 30 O    -0.00049    0.00555    0.74785
 31 Rh   -0.00221   -0.00942   -0.01482
 32 Rh    0.00104   -0.04731    0.29739
 33 O    -1.04178    0.00656    0.01654
 34 O     1.04381    0.00882    0.02114
 35 O    -0.00499   -0.02207   -0.34505
 36 O     0.00624    0.17335    0.01445
 37 Rh   -0.05719    0.11225   -0.54574
 38 Rh    0.01066   -0.02997    0.05343
 39 O     0.02792   -0.03753   -0.02295
 40 O    -0.01786   -0.00928   -0.02452
 41 O     0.13437   -0.11706   -0.77401
 42 O     0.02307   -0.02584    0.00306
 43 Rh   -0.09594    0.03308    0.07183
 44 Rh    0.13625    0.41517    5.97432
 45 O     0.99694   -0.29983   -1.25457
 46 O    -0.96301   -1.12597   -0.88773
 47 O     0.09596   -0.04187   -0.00302
 48 O    -0.00013    0.02777    1.18708
 49 Rh    0.00099    0.00633   -0.94828
 50 Rh    0.00037    0.00074    1.09609
 51 O    -1.23576   -0.01487   -0.63176
 52 O     1.23571   -0.01489   -0.63140
 53 O    -0.00120    0.00598   -0.70312
 54 O    -0.00055    0.01377    0.66805
 55 Rh   -0.00201   -0.00395   -0.02414
 56 Rh    0.00453    0.05613    0.33800
 57 O    -1.06195   -0.01266    0.03671
 58 O     1.06564   -0.01411    0.04083
 59 O    -0.00547    0.05604   -0.33645
 60 O     0.00939   -0.00691    0.02611
 61 Rh   -0.09148   -0.41389   -0.25689
 62 Rh    0.00296   -0.02612    0.03123
 63 O     0.01327    0.01505   -0.01003
 64 O    -0.01149    0.00565    0.00657
 65 O     0.00228    0.02971    0.07043
 66 O     0.00412    0.02974    0.00595
 67 Rh    0.05986   -0.01648    0.08452
 68 Rh   -0.00001   -0.19750   -0.06686
 69 O     0.29758    0.35890   -0.43167
 70 O    -0.43417    0.67073   -0.53917
 71 O     0.00562   -0.02037   -0.07726
 72 N    -0.38716    0.58502   -0.85029
 73 N     0.21316    0.16214   -2.40618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.454653    1.577685   22.809271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.030353    4.524942   22.845116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:19:10  -2.88   +inf  -448.391803    3      1      
iter:   2  08:22:48  -3.48  -2.91  -448.785627    3      1      
iter:   3  08:26:25  -3.60  -2.20  -448.540762    2      1      
iter:   4  08:30:03  -4.06  -2.44  -448.363908    3      1      
iter:   5  08:33:39  -4.93  -3.31  -448.359794    2      1      
iter:   6  08:37:16  -5.57  -3.76  -448.360173    2      1      
iter:   7  08:40:54  -5.64  -3.88  -448.358646    2      1      
iter:   8  08:44:31  -5.48  -3.68  -448.357985    2      1      
iter:   9  08:48:10  -5.22  -3.69  -448.359437    2      1      
iter:  10  08:51:46  -5.77  -4.27  -448.359756    2      1      
iter:  11  08:55:22  -6.22  -4.16  -448.358975    2      1      
iter:  12  08:58:59  -6.53  -4.16  -448.359618    2      1      
iter:  13  09:02:35  -6.65  -4.16  -448.359685    2      1      
iter:  14  09:06:12  -7.00  -4.36  -448.359640    2      1      
iter:  15  09:09:49  -6.97  -4.40  -448.359348    2      1      
iter:  16  09:13:26  -6.97  -4.52  -448.359845    2      1      
iter:  17  09:17:02  -7.01  -4.30  -448.359588    2      1      
iter:  18  09:20:41  -7.11  -4.68  -448.359367    2      1      
iter:  19  09:24:18  -7.30  -4.82  -448.359414    2      1      
iter:  20  09:27:55  -7.63  -4.83  -448.359503    2      1      

Converged after 20 iterations.

Dipole moment: (-59.387397, -37.738506, -0.398181) |e|*Ang

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

Kinetic:        +78.288894
Potential:     -234.144906
External:        +0.000000
XC:            -314.448114
Entropy (-ST):   -1.826798
Local:          +22.858021
--------------------------
Free energy:   -449.272902
Extrapolated:  -448.359503

Fermi level: -6.71471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.81442    0.16233
  0   328     -6.75155    0.13135
  0   329     -6.70469    0.10555
  0   330     -6.66193    0.08245

  1   327     -6.80790    0.31887
  1   328     -6.77815    0.29044
  1   329     -6.74387    0.25440
  1   330     -6.65763    0.16047



Forces in eV/Ang:
  0 O    -0.00016   -0.02251    1.19527
  1 Rh   -0.00065   -0.01857   -0.96013
  2 Rh    0.00011   -0.00021    1.09727
  3 O    -1.20666    0.00041   -0.62912
  4 O     1.20627    0.00064   -0.62892
  5 O    -0.00228   -0.00295   -0.65543
  6 O     0.00000   -0.01865    0.66442
  7 Rh    0.00067    0.01374   -0.04208
  8 Rh    0.01072   -0.02812    0.36040
  9 O    -1.01143    0.00677    0.03191
 10 O     1.01155    0.00507    0.03812
 11 O    -0.00628   -0.03193   -0.29760
 12 O     0.00582   -0.16435    0.04587
 13 Rh    0.05168    0.30567   -0.31986
 14 Rh   -0.00308    0.05167    0.03472
 15 O     0.02506    0.01768    0.01467
 16 O    -0.02204    0.00716   -0.00513
 17 O    -0.08495   -0.01909   -0.79832
 18 O     0.00400   -0.01009   -0.01427
 19 Rh   -0.06742    0.06205    0.02980
 20 Rh    0.02893    0.21624    3.53010
 21 O     0.43598   -0.58164   -0.46625
 22 O    -0.19755   -0.11857   -0.30992
 23 O    -0.05069    0.01203   -0.08181
 24 O    -0.00043   -0.00453    1.21469
 25 Rh    0.00130    0.01010   -0.93933
 26 Rh    0.00067   -0.00007    1.08461
 27 O    -1.23680    0.01428   -0.63465
 28 O     1.23656    0.01441   -0.63424
 29 O    -0.00014    0.00575   -0.68704
 30 O    -0.00050    0.00561    0.74859
 31 Rh   -0.00238   -0.00902   -0.01491
 32 Rh    0.00087   -0.04797    0.29683
 33 O    -1.04147    0.00662    0.01657
 34 O     1.04357    0.00885    0.02120
 35 O    -0.00501   -0.02184   -0.34544
 36 O     0.00645    0.17331    0.01356
 37 Rh   -0.06444    0.11592   -0.54830
 38 Rh    0.01105   -0.03077    0.05156
 39 O     0.02851   -0.03851   -0.02136
 40 O    -0.01743   -0.00747   -0.02247
 41 O     0.14923   -0.11513   -0.77285
 42 O     0.02419   -0.02871    0.00537
 43 Rh   -0.09240    0.02690    0.06163
 44 Rh    0.12216    0.41162    6.00931
 45 O     0.93022   -0.25074   -1.23299
 46 O    -0.93226   -1.15591   -0.86193
 47 O     0.10922   -0.03688    0.00369
 48 O    -0.00009    0.02763    1.18694
 49 Rh    0.00093    0.00563   -0.94732
 50 Rh    0.00038    0.00053    1.09675
 51 O    -1.23557   -0.01494   -0.63184
 52 O     1.23553   -0.01494   -0.63143
 53 O    -0.00116    0.00591   -0.70259
 54 O    -0.00058    0.01370    0.66878
 55 Rh   -0.00215   -0.00434   -0.02388
 56 Rh    0.00510    0.05614    0.33519
 57 O    -1.06158   -0.01269    0.03641
 58 O     1.06544   -0.01418    0.04065
 59 O    -0.00568    0.05589   -0.33697
 60 O     0.00904   -0.00641    0.02963
 61 Rh   -0.09802   -0.41174   -0.25575
 62 Rh    0.00277   -0.02682    0.03121
 63 O     0.01366    0.01602   -0.01168
 64 O    -0.01103    0.00563    0.00558
 65 O     0.00167    0.03141    0.07237
 66 O     0.00296    0.03068    0.00498
 67 Rh    0.06942   -0.01735    0.07888
 68 Rh   -0.00214   -0.20727   -0.07297
 69 O     0.30037    0.35741   -0.43288
 70 O    -0.46955    0.72217   -0.55287
 71 O     0.00605   -0.02088   -0.07532
 72 N    -0.38422    0.62012   -0.78985
 73 N     0.31960    0.08321   -2.45421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.462317    1.554310   22.805567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.000301    4.551303   22.846532    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:38:28  -2.92   +inf  -448.338367    2      1      
iter:   2  09:42:04  -3.64  -3.00  -448.782030    2      1      
iter:   3  09:45:42  -4.07  -2.23  -448.339688    2      1      
iter:   4  09:49:19  -4.37  -3.16  -448.333483    2      1      
iter:   5  09:52:54  -5.14  -3.48  -448.331268    2      1      
iter:   6  09:56:30  -5.55  -3.79  -448.331835    2      1      
iter:   7  10:00:07  -5.19  -3.96  -448.330879    2      1      
iter:   8  10:04:03  -5.39  -3.82  -448.331675    2      1      
iter:   9  10:07:40  -5.88  -4.05  -448.331084    2      1      
iter:  10  10:11:17  -6.01  -4.01  -448.331612    2      1      
iter:  11  10:14:53  -6.56  -4.22  -448.331609    2      1      
iter:  12  10:18:30  -6.70  -4.33  -448.331716    2      1      
iter:  13  10:22:07  -6.94  -4.50  -448.331430    2      1      
iter:  14  10:25:43  -6.82  -4.47  -448.332178    2      1      
iter:  15  10:29:19  -6.87  -4.13  -448.331799    2      1      
iter:  16  10:32:56  -7.00  -4.48  -448.331591    2      1      
iter:  17  10:36:34  -7.17  -4.87  -448.331847    2      1      
iter:  18  10:40:09  -7.41  -4.32  -448.331655    2      1      

Converged after 18 iterations.

Dipole moment: (-59.385838, -37.753043, -0.395104) |e|*Ang

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

Kinetic:        +78.436996
Potential:     -234.240307
External:        +0.000000
XC:            -314.470556
Entropy (-ST):   -1.830596
Local:          +22.857510
--------------------------
Free energy:   -449.246953
Extrapolated:  -448.331655

Fermi level: -6.71183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.80199    0.15806
  0   328     -6.74835    0.13118
  0   329     -6.70273    0.10606
  0   330     -6.65816    0.08199

  1   327     -6.80681    0.32048
  1   328     -6.77363    0.28878
  1   329     -6.74117    0.25459
  1   330     -6.65787    0.16368



Forces in eV/Ang:
  0 O    -0.00004   -0.02262    1.19510
  1 Rh   -0.00098   -0.01818   -0.95852
  2 Rh    0.00008   -0.00022    1.09845
  3 O    -1.20681    0.00045   -0.62869
  4 O     1.20647    0.00066   -0.62851
  5 O    -0.00247   -0.00322   -0.65533
  6 O     0.00003   -0.01869    0.66508
  7 Rh    0.00079    0.01357   -0.04134
  8 Rh    0.01138   -0.02814    0.36181
  9 O    -1.01133    0.00673    0.03240
 10 O     1.01132    0.00516    0.03861
 11 O    -0.00637   -0.03218   -0.29716
 12 O     0.00650   -0.16587    0.04416
 13 Rh    0.05692    0.30332   -0.32189
 14 Rh   -0.00328    0.05201    0.03451
 15 O     0.02402    0.01737    0.01378
 16 O    -0.02124    0.00624   -0.00647
 17 O    -0.09028   -0.03081   -0.78951
 18 O     0.00272   -0.00981   -0.01464
 19 Rh   -0.06715    0.06651    0.02481
 20 Rh    0.01905    0.26134    3.50833
 21 O     0.47407   -0.62402   -0.48630
 22 O    -0.21774   -0.13441   -0.32334
 23 O    -0.05301    0.00795   -0.07864
 24 O    -0.00055   -0.00437    1.21447
 25 Rh    0.00138    0.01008   -0.93780
 26 Rh    0.00072   -0.00005    1.08574
 27 O    -1.23687    0.01426   -0.63413
 28 O     1.23666    0.01437   -0.63372
 29 O    -0.00001    0.00618   -0.68672
 30 O    -0.00055    0.00564    0.74947
 31 Rh   -0.00249   -0.00889   -0.01464
 32 Rh    0.00083   -0.04863    0.29698
 33 O    -1.04131    0.00666    0.01729
 34 O     1.04347    0.00884    0.02199
 35 O    -0.00511   -0.02147   -0.34500
 36 O     0.00626    0.17348    0.01367
 37 Rh   -0.07203    0.11965   -0.54939
 38 Rh    0.01136   -0.03086    0.05001
 39 O     0.02899   -0.03931   -0.01981
 40 O    -0.01689   -0.00573   -0.01994
 41 O     0.16112   -0.11107   -0.77100
 42 O     0.02455   -0.03087    0.00705
 43 Rh   -0.08710    0.02036    0.05102
 44 Rh    0.11067    0.40240    6.02806
 45 O     0.86292   -0.20568   -1.19953
 46 O    -0.90027   -1.18351   -0.83451
 47 O     0.12549   -0.03167    0.01191
 48 O    -0.00005    0.02759    1.18701
 49 Rh    0.00088    0.00519   -0.94561
 50 Rh    0.00038    0.00052    1.09801
 51 O    -1.23574   -0.01494   -0.63140
 52 O     1.23570   -0.01493   -0.63096
 53 O    -0.00115    0.00590   -0.70170
 54 O    -0.00059    0.01372    0.66954
 55 Rh   -0.00226   -0.00435   -0.02313
 56 Rh    0.00571    0.05644    0.33362
 57 O    -1.06130   -0.01269    0.03692
 58 O     1.06535   -0.01419    0.04131
 59 O    -0.00581    0.05580   -0.33664
 60 O     0.00873   -0.00592    0.03404
 61 Rh   -0.10454   -0.40968   -0.25391
 62 Rh    0.00262   -0.02736    0.03178
 63 O     0.01409    0.01694   -0.01302
 64 O    -0.01042    0.00544    0.00502
 65 O     0.00121    0.03353    0.07534
 66 O     0.00162    0.03181    0.00378
 67 Rh    0.07723   -0.01735    0.07313
 68 Rh   -0.00474   -0.21823   -0.07944
 69 O     0.30399    0.35701   -0.43435
 70 O    -0.50692    0.77701   -0.56782
 71 O     0.00645   -0.02154   -0.07369
 72 N    -0.43085    0.60472   -0.77413
 73 N     0.36725    0.03954   -2.50686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469360    1.529089   22.801186    ( 0.0000,  0.0000,  0.0000)
  73 N      2.970970    4.578484   22.845600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:50  -2.88   +inf  -448.325955    2      1      
iter:   2  11:04:27  -3.22  -2.80  -449.741547    3      1      
iter:   3  11:08:05  -3.56  -1.97  -448.316753    3      1      
iter:   4  11:11:41  -4.18  -3.13  -448.316257    3      1      
iter:   5  11:15:18  -4.60  -3.14  -448.305944    2      1      
iter:   6  11:18:55  -5.27  -3.66  -448.306052    2      1      
iter:   7  11:22:32  -5.20  -3.90  -448.304968    2      1      
iter:   8  11:26:09  -5.23  -3.56  -448.306161    2      1      
iter:   9  11:29:46  -5.61  -4.27  -448.305885    2      1      
iter:  10  11:33:22  -6.05  -4.24  -448.306335    2      1      
iter:  11  11:36:59  -6.50  -4.20  -448.305898    2      1      
iter:  12  11:40:34  -6.54  -4.07  -448.306621    2      1      
iter:  13  11:44:12  -6.81  -4.18  -448.306030    2      1      
iter:  14  11:47:48  -6.85  -4.39  -448.306196    2      1      
iter:  15  11:51:25  -6.73  -4.66  -448.306311    2      1      
iter:  16  11:55:04  -7.02  -4.53  -448.306144    2      1      
iter:  17  11:58:40  -7.29  -4.85  -448.305996    2      1      
iter:  18  12:02:17  -7.67  -4.54  -448.306187    2      1      

Converged after 18 iterations.

Dipole moment: (-59.384446, -37.770002, -0.390490) |e|*Ang

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

Kinetic:        +78.771524
Potential:     -234.489563
External:        +0.000000
XC:            -314.524844
Entropy (-ST):   -1.834931
Local:          +22.854162
--------------------------
Free energy:   -449.223653
Extrapolated:  -448.306187

Fermi level: -6.70810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.78772    0.15315
  0   328     -6.74413    0.13091
  0   329     -6.70004    0.10663
  0   330     -6.65367    0.08160

  1   327     -6.80483    0.32203
  1   328     -6.76821    0.28707
  1   329     -6.73774    0.25492
  1   330     -6.65718    0.16683



Forces in eV/Ang:
  0 O     0.00010   -0.02275    1.19452
  1 Rh   -0.00133   -0.01781   -0.95934
  2 Rh    0.00005   -0.00025    1.09738
  3 O    -1.20668    0.00050   -0.62909
  4 O     1.20640    0.00069   -0.62893
  5 O    -0.00265   -0.00343   -0.65581
  6 O     0.00007   -0.01869    0.66436
  7 Rh    0.00092    0.01332   -0.04199
  8 Rh    0.01197   -0.02817    0.36138
  9 O    -1.01140    0.00666    0.03145
 10 O     1.01124    0.00527    0.03760
 11 O    -0.00648   -0.03248   -0.29777
 12 O     0.00702   -0.16723    0.04212
 13 Rh    0.06241    0.30066   -0.32300
 14 Rh   -0.00337    0.05208    0.03479
 15 O     0.02267    0.01706    0.01260
 16 O    -0.02025    0.00545   -0.00790
 17 O    -0.09593   -0.04547   -0.77903
 18 O     0.00172   -0.00996   -0.01495
 19 Rh   -0.06506    0.07085    0.02083
 20 Rh    0.00590    0.31785    3.47309
 21 O     0.51685   -0.67075   -0.50513
 22 O    -0.24178   -0.15490   -0.33605
 23 O    -0.05440    0.00433   -0.07462
 24 O    -0.00070   -0.00417    1.21387
 25 Rh    0.00147    0.01011   -0.93865
 26 Rh    0.00077    0.00002    1.08462
 27 O    -1.23666    0.01427   -0.63441
 28 O     1.23646    0.01437   -0.63398
 29 O     0.00011    0.00662   -0.68707
 30 O    -0.00063    0.00562    0.74899
 31 Rh   -0.00256   -0.00867   -0.01574
 32 Rh    0.00087   -0.04932    0.29519
 33 O    -1.04139    0.00673    0.01654
 34 O     1.04361    0.00885    0.02137
 35 O    -0.00511   -0.02103   -0.34543
 36 O     0.00587    0.17355    0.01329
 37 Rh   -0.07961    0.12405   -0.55010
 38 Rh    0.01156   -0.03064    0.04832
 39 O     0.02957   -0.03994   -0.01860
 40 O    -0.01650   -0.00423   -0.01763
 41 O     0.17475   -0.10632   -0.76949
 42 O     0.02445   -0.03279    0.00915
 43 Rh   -0.08183    0.01345    0.04193
 44 Rh    0.10091    0.39077    6.03258
 45 O     0.79495   -0.16493   -1.16304
 46 O    -0.86699   -1.21478   -0.80907
 47 O     0.13673   -0.02623    0.02123
 48 O     0.00001    0.02752    1.18670
 49 Rh    0.00085    0.00471   -0.94634
 50 Rh    0.00038    0.00048    1.09700
 51 O    -1.23563   -0.01498   -0.63175
 52 O     1.23558   -0.01497   -0.63126
 53 O    -0.00108    0.00587   -0.70155
 54 O    -0.00061    0.01377    0.66893
 55 Rh   -0.00234   -0.00434   -0.02364
 56 Rh    0.00625    0.05669    0.33014
 57 O    -1.06120   -0.01273    0.03596
 58 O     1.06545   -0.01419    0.04057
 59 O    -0.00596    0.05566   -0.33735
 60 O     0.00819   -0.00550    0.03799
 61 Rh   -0.11080   -0.40689   -0.25201
 62 Rh    0.00257   -0.02787    0.03279
 63 O     0.01454    0.01777   -0.01470
 64 O    -0.00970    0.00524    0.00398
 65 O     0.00052    0.03610    0.07833
 66 O     0.00037    0.03302    0.00270
 67 Rh    0.08297   -0.01653    0.06749
 68 Rh   -0.00779   -0.22749   -0.08645
 69 O     0.31033    0.35721   -0.43475
 70 O    -0.55046    0.83686   -0.57913
 71 O     0.00670   -0.02265   -0.07158
 72 N    -0.46145    0.57759   -0.71471
 73 N     0.40846   -0.02813   -2.57884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.473739    1.505074   22.796228    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942405    4.606217   22.841731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:20  -2.91   +inf  -448.367931    2      1      
iter:   2  12:26:57  -2.75  -2.55  -453.074257    3      1      
iter:   3  12:30:34  -3.12  -1.69  -448.311577    3      1      
iter:   4  12:34:10  -3.77  -2.96  -448.294649    3      1      
iter:   5  12:37:49  -4.14  -3.24  -448.291855    3      1      
iter:   6  12:41:27  -5.05  -3.11  -448.290022    2      1      
iter:   7  12:45:04  -5.29  -3.67  -448.287609    2      1      
iter:   8  12:48:41  -5.43  -3.76  -448.287785    2      1      
iter:   9  12:52:18  -5.38  -3.89  -448.287025    2      1      
iter:  10  12:55:55  -5.61  -3.86  -448.288219    2      1      
iter:  11  12:59:34  -6.02  -4.03  -448.288242    2      1      
iter:  12  13:03:11  -6.52  -4.16  -448.287823    2      1      
iter:  13  13:06:49  -6.62  -4.24  -448.287912    2      1      
iter:  14  13:10:28  -6.81  -4.51  -448.288000    2      1      
iter:  15  13:14:04  -6.62  -4.33  -448.287444    2      1      
iter:  16  13:17:42  -7.26  -4.24  -448.287668    2      1      
iter:  17  13:21:19  -7.24  -4.69  -448.287705    2      1      
iter:  18  13:24:56  -7.41  -4.96  -448.287625    2      1      

Converged after 18 iterations.

Dipole moment: (-59.382701, -37.787294, -0.385113) |e|*Ang

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

Kinetic:        +79.278368
Potential:     -234.880617
External:        +0.000000
XC:            -314.616488
Entropy (-ST):   -1.839530
Local:          +22.850876
--------------------------
Free energy:   -449.207390
Extrapolated:  -448.287625

Fermi level: -6.70315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.77182    0.14783
  0   328     -6.73816    0.13036
  0   329     -6.69620    0.10725
  0   330     -6.64820    0.08133

  1   327     -6.80135    0.32334
  1   328     -6.76144    0.28522
  1   329     -6.73321    0.25537
  1   330     -6.65487    0.16960



Forces in eV/Ang:
  0 O     0.00023   -0.02290    1.19369
  1 Rh   -0.00167   -0.01746   -0.95864
  2 Rh    0.00002   -0.00034    1.09773
  3 O    -1.20708    0.00054   -0.62930
  4 O     1.20686    0.00071   -0.62915
  5 O    -0.00281   -0.00367   -0.65635
  6 O     0.00010   -0.01878    0.66560
  7 Rh    0.00103    0.01313   -0.04106
  8 Rh    0.01246   -0.02826    0.36254
  9 O    -1.01170    0.00658    0.03180
 10 O     1.01138    0.00536    0.03796
 11 O    -0.00648   -0.03281   -0.29795
 12 O     0.00813   -0.16940    0.03992
 13 Rh    0.06748    0.29817   -0.32463
 14 Rh   -0.00346    0.05213    0.03572
 15 O     0.02131    0.01677    0.01198
 16 O    -0.01936    0.00481   -0.00852
 17 O    -0.09914   -0.06268   -0.76824
 18 O     0.00011   -0.01013   -0.01608
 19 Rh   -0.06206    0.07537    0.01848
 20 Rh   -0.00758    0.37483    3.42856
 21 O     0.55433   -0.70866   -0.51860
 22 O    -0.26617   -0.17561   -0.34976
 23 O    -0.05652    0.00118   -0.07130
 24 O    -0.00084   -0.00397    1.21296
 25 Rh    0.00156    0.01004   -0.93794
 26 Rh    0.00083    0.00010    1.08490
 27 O    -1.23696    0.01426   -0.63457
 28 O     1.23678    0.01434   -0.63414
 29 O     0.00015    0.00707   -0.68744
 30 O    -0.00069    0.00558    0.75057
 31 Rh   -0.00261   -0.00857   -0.01519
 32 Rh    0.00109   -0.05004    0.29493
 33 O    -1.04170    0.00674    0.01712
 34 O     1.04398    0.00882    0.02206
 35 O    -0.00528   -0.02064   -0.34546
 36 O     0.00553    0.17360    0.01387
 37 Rh   -0.08748    0.12824   -0.55055
 38 Rh    0.01181   -0.03026    0.04751
 39 O     0.03020   -0.04035   -0.01689
 40 O    -0.01616   -0.00280   -0.01473
 41 O     0.18380   -0.10010   -0.76696
 42 O     0.02460   -0.03460    0.01070
 43 Rh   -0.07372    0.00665    0.03160
 44 Rh    0.08785    0.38396    6.01773
 45 O     0.73613   -0.13495   -1.12342
 46 O    -0.84385   -1.24154   -0.78643
 47 O     0.15959   -0.02064    0.03041
 48 O     0.00006    0.02748    1.18608
 49 Rh    0.00084    0.00434   -0.94553
 50 Rh    0.00038    0.00049    1.09739
 51 O    -1.23606   -0.01499   -0.63198
 52 O     1.23598   -0.01497   -0.63147
 53 O    -0.00110    0.00587   -0.70134
 54 O    -0.00061    0.01390    0.67026
 55 Rh   -0.00238   -0.00427   -0.02261
 56 Rh    0.00686    0.05704    0.32857
 57 O    -1.06131   -0.01272    0.03634
 58 O     1.06572   -0.01412    0.04118
 59 O    -0.00600    0.05558   -0.33762
 60 O     0.00817   -0.00504    0.04227
 61 Rh   -0.11713   -0.40394   -0.25055
 62 Rh    0.00248   -0.02845    0.03474
 63 O     0.01513    0.01848   -0.01545
 64 O    -0.00900    0.00487    0.00393
 65 O     0.00048    0.03864    0.08299
 66 O    -0.00132    0.03422    0.00102
 67 Rh    0.08837   -0.01587    0.06291
 68 Rh   -0.01057   -0.23723   -0.09130
 69 O     0.31593    0.35950   -0.43599
 70 O    -0.59155    0.89273   -0.58489
 71 O     0.00719   -0.02388   -0.06961
 72 N    -0.37965    0.55939   -0.63342
 73 N     0.43031   -0.07437   -2.55633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478932    1.479075   22.791456    ( 0.0000,  0.0000,  0.0000)
  73 N      2.915152    4.634416   22.835371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:49:42  -2.89   +inf  -448.281655    3      1      
iter:   2  13:53:21  -3.89  -3.22  -448.399203    3      1      
iter:   3  13:56:58  -4.41  -2.45  -448.273579    2      1      
iter:   4  14:00:36  -4.68  -3.19  -448.273551    3      1      
iter:   5  14:04:13  -5.15  -3.39  -448.273302    2      1      
iter:   6  14:07:51  -5.69  -3.67  -448.271959    2      1      
iter:   7  14:11:29  -5.38  -3.70  -448.271302    2      1      
iter:   8  14:15:06  -5.30  -3.70  -448.271441    2      1      
iter:   9  14:18:44  -5.57  -3.65  -448.272700    2      1      
iter:  10  14:22:22  -6.17  -4.09  -448.272017    2      1      
iter:  11  14:25:58  -6.48  -4.33  -448.272215    2      1      
iter:  12  14:29:37  -6.67  -4.30  -448.272387    2      1      
iter:  13  14:33:15  -6.87  -4.29  -448.272526    2      1      
iter:  14  14:36:52  -6.94  -4.26  -448.272176    2      1      
iter:  15  14:40:28  -7.00  -4.57  -448.272298    2      1      
iter:  16  14:44:05  -6.96  -4.69  -448.272321    2      1      
iter:  17  14:47:03  -7.07  -4.75  -448.272226    2      1      
iter:  18  14:50:00  -7.48  -5.00  -448.272263    2      1      

Converged after 18 iterations.

Dipole moment: (-59.381738, -37.806749, -0.377975) |e|*Ang

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

Kinetic:        +79.864192
Potential:     -235.336657
External:        +0.000000
XC:            -314.725733
Entropy (-ST):   -1.843833
Local:          +22.847851
--------------------------
Free energy:   -449.194179
Extrapolated:  -448.272263

Fermi level: -6.69687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.75607    0.14307
  0   328     -6.72934    0.12899
  0   329     -6.69088    0.10779
  0   330     -6.64131    0.08101

  1   327     -6.79666    0.32473
  1   328     -6.75316    0.28317
  1   329     -6.72698    0.25543
  1   330     -6.65139    0.17255



Forces in eV/Ang:
  0 O     0.00038   -0.02313    1.19411
  1 Rh   -0.00202   -0.01713   -0.95803
  2 Rh   -0.00001   -0.00055    1.09809
  3 O    -1.20679    0.00059   -0.62919
  4 O     1.20663    0.00073   -0.62906
  5 O    -0.00294   -0.00395   -0.65600
  6 O     0.00014   -0.01891    0.66519
  7 Rh    0.00116    0.01283   -0.04101
  8 Rh    0.01282   -0.02863    0.36265
  9 O    -1.01170    0.00648    0.03211
 10 O     1.01120    0.00550    0.03820
 11 O    -0.00649   -0.03325   -0.29805
 12 O     0.00876   -0.17137    0.03686
 13 Rh    0.07296    0.29530   -0.32658
 14 Rh   -0.00345    0.05174    0.03541
 15 O     0.01982    0.01640    0.01146
 16 O    -0.01842    0.00421   -0.00903
 17 O    -0.10316   -0.08242   -0.75534
 18 O    -0.00117   -0.01076   -0.01733
 19 Rh   -0.05679    0.07856    0.01110
 20 Rh   -0.02435    0.44996    3.37862
 21 O     0.60016   -0.75451   -0.53541
 22 O    -0.29488   -0.20112   -0.36295
 23 O    -0.05791   -0.00184   -0.06857
 24 O    -0.00101   -0.00376    1.21324
 25 Rh    0.00166    0.00986   -0.93730
 26 Rh    0.00089    0.00018    1.08510
 27 O    -1.23659    0.01418   -0.63444
 28 O     1.23641    0.01425   -0.63402
 29 O     0.00022    0.00753   -0.68696
 30 O    -0.00082    0.00552    0.75058
 31 Rh   -0.00262   -0.00851   -0.01560
 32 Rh    0.00138   -0.05075    0.29366
 33 O    -1.04168    0.00676    0.01755
 34 O     1.04401    0.00874    0.02266
 35 O    -0.00529   -0.02018   -0.34520
 36 O     0.00495    0.17302    0.01323
 37 Rh   -0.09481    0.13341   -0.55180
 38 Rh    0.01185   -0.02955    0.04500
 39 O     0.03100   -0.04052   -0.01497
 40 O    -0.01619   -0.00160   -0.01133
 41 O     0.19577   -0.09268   -0.76624
 42 O     0.02412   -0.03610    0.01237
 43 Rh   -0.06705    0.00054    0.01812
 44 Rh    0.08841    0.36372    5.98218
 45 O     0.67255   -0.10654   -1.08432
 46 O    -0.81594   -1.27700   -0.76781
 47 O     0.16895   -0.01460    0.03781
 48 O     0.00012    0.02752    1.18676
 49 Rh    0.00085    0.00410   -0.94479
 50 Rh    0.00037    0.00062    1.09784
 51 O    -1.23581   -0.01495   -0.63192
 52 O     1.23569   -0.01494   -0.63139
 53 O    -0.00102    0.00594   -0.70043
 54 O    -0.00063    0.01408    0.66997
 55 Rh   -0.00240   -0.00402   -0.02244
 56 Rh    0.00735    0.05757    0.32591
 57 O    -1.06106   -0.01276    0.03659
 58 O     1.06566   -0.01401    0.04171
 59 O    -0.00609    0.05551   -0.33777
 60 O     0.00759   -0.00389    0.04565
 61 Rh   -0.12348   -0.40062   -0.25062
 62 Rh    0.00249   -0.02884    0.03518
 63 O     0.01588    0.01910   -0.01643
 64 O    -0.00849    0.00449    0.00371
 65 O    -0.00021    0.04161    0.08510
 66 O    -0.00252    0.03549   -0.00035
 67 Rh    0.08882   -0.01385    0.05201
 68 Rh   -0.01343   -0.24501   -0.10076
 69 O     0.32536    0.36320   -0.43697
 70 O    -0.64313    0.95886   -0.59093
 71 O     0.00739   -0.02558   -0.06972
 72 N    -0.38601    0.60735   -0.63489
 73 N     0.46029   -0.09422   -2.52058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.482322    1.455048   22.785601    ( 0.0000,  0.0000,  0.0000)
  73 N      2.888882    4.663572   22.827635    ( 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  15:07:10  -2.90   +inf  -448.281565    3      1      
iter:   2  15:10:31  -3.30  -2.88  -449.104683    3      1      
iter:   3  15:13:51  -3.53  -2.09  -448.369679    3      1      
iter:   4  15:17:13  -4.22  -2.49  -448.262730    3      1      
iter:   5  15:20:34  -4.83  -3.42  -448.265236    3      1      
iter:   6  15:23:55  -5.41  -3.44  -448.261308    2      1      
iter:   7  15:27:17  -5.52  -3.90  -448.260462    2      1      
iter:   8  15:30:38  -5.44  -3.65  -448.260075    2      1      
iter:   9  15:33:59  -5.40  -3.59  -448.261743    2      1      
iter:  10  15:37:20  -5.69  -3.77  -448.260497    2      1      
iter:  11  15:40:41  -6.04  -3.82  -448.261236    2      1      
iter:  12  15:44:01  -6.44  -4.11  -448.260728    2      1      
iter:  13  15:47:22  -6.57  -4.28  -448.261081    2      1      
iter:  14  15:50:43  -6.77  -4.44  -448.261180    2      1      
iter:  15  15:54:04  -6.74  -4.31  -448.260877    2      1      
iter:  16  15:57:25  -6.60  -4.50  -448.260982    2      1      
iter:  17  16:00:47  -7.18  -4.87  -448.260933    2      1      
iter:  18  16:04:08  -7.53  -4.89  -448.260984    2      1      

Converged after 18 iterations.

Dipole moment: (-59.380400, -37.826714, -0.369887) |e|*Ang

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

Kinetic:        +80.632625
Potential:     -235.944659
External:        +0.000000
XC:            -314.865264
Entropy (-ST):   -1.847965
Local:          +22.840296
--------------------------
Free energy:   -449.184967
Extrapolated:  -448.260984

Fermi level: -6.68992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.74205    0.13943
  0   328     -6.71737    0.12626
  0   329     -6.68485    0.10829
  0   330     -6.63380    0.08073

  1   327     -6.79112    0.32596
  1   328     -6.74420    0.28109
  1   329     -6.72013    0.25553
  1   330     -6.64703    0.17527


