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

User:   hao@node059.cluster
Date:   Wed Jan 12 13:36:01 2022
Arch:   x86_64
Pid:    7542
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Rh as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3224456.815751

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 89.32 MiB
  Calculator: 808.03 MiB
    Density: 21.36 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.62 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 782.73 MiB
      Arrays psit_nG: 626.85 MiB
      Eigensolver: 151.24 MiB
      Projections: 2.06 MiB
      Projectors: 2.58 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.368054    2.419683   22.976995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.802052    3.495477   22.870630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:35  +0.78   +inf  -574.177937    3      1      
iter:   2  13:44:06  -0.13  -1.03  -527.809082    36     1      
iter:   3  13:47:37  +0.13  -1.10  -490.710852    3      1      
iter:   4  13:51:07  -0.38  -1.30  -503.152488    37     1      
iter:   5  13:54:38  -1.12  -1.23  -457.638483    37     1      
iter:   6  13:58:09  -1.84  -1.46  -456.630670    4      1      
iter:   7  14:01:40  -1.95  -1.49  -455.942388    3      1      
iter:   8  14:05:10  -2.14  -1.51  -455.982460    36     1      
iter:   9  14:08:43  -1.80  -1.54  -457.981418    37     1      
iter:  10  14:12:14  -2.13  -1.55  -455.331676    4      1      
iter:  11  14:15:45  -2.20  -1.62  -454.246513    3      1      
iter:  12  14:19:16  -1.95  -1.78  -455.034560    3      1      
iter:  13  14:22:47  -1.92  -1.90  -454.498512    3      1      
iter:  14  14:26:18  -2.24  -2.16  -454.444206    4      1      
iter:  15  14:29:50  -2.41  -2.24  -454.282845    3      1      
iter:  16  14:33:20  -2.53  -2.36  -454.181957    3      1      
iter:  17  14:36:51  -3.00  -2.58  -454.179044    2      1      
iter:  18  14:40:22  -3.24  -2.61  -454.186226    3      1      
iter:  19  14:43:53  -3.45  -2.59  -454.169786    3      1      
iter:  20  14:47:23  -3.52  -2.71  -454.176733    3      1      
iter:  21  14:50:54  -3.78  -2.72  -454.169925    3      1      
iter:  22  14:54:25  -3.91  -2.73  -454.168324    3      1      
iter:  23  14:57:57  -3.99  -2.84  -454.167884    3      1      
iter:  24  15:01:27  -3.98  -2.93  -454.170718    2      1      
iter:  25  15:04:58  -3.87  -3.00  -454.181039    3      1      
iter:  26  15:08:28  -4.33  -3.09  -454.175385    2      1      
iter:  27  15:11:59  -4.38  -3.27  -454.175496    3      1      
iter:  28  15:15:30  -4.42  -3.29  -454.177582    2      1      
iter:  29  15:19:01  -4.48  -3.38  -454.175579    2      1      
iter:  30  15:22:31  -4.72  -3.62  -454.174434    2      1      
iter:  31  15:26:03  -5.06  -3.92  -454.174993    2      1      
iter:  32  15:29:33  -5.27  -3.84  -454.174805    2      1      
iter:  33  15:33:04  -5.48  -3.97  -454.175172    2      1      
iter:  34  15:36:34  -5.61  -3.84  -454.175488    2      1      
iter:  35  15:40:05  -5.67  -3.86  -454.174987    2      1      
iter:  36  15:43:35  -5.75  -3.98  -454.174736    2      1      
iter:  37  15:47:06  -5.92  -4.34  -454.175040    2      1      
iter:  38  15:50:36  -6.10  -4.37  -454.174914    2      1      
iter:  39  15:54:07  -6.28  -4.54  -454.174878    2      1      
iter:  40  15:57:38  -6.45  -4.57  -454.174832    2      1      
iter:  41  16:01:08  -6.69  -4.59  -454.174874    2      1      
iter:  42  16:04:40  -6.86  -4.58  -454.174853    2      1      
iter:  43  16:08:10  -6.63  -4.64  -454.174446    2      1      
iter:  44  16:11:41  -6.90  -4.14  -454.174799    2      1      
iter:  45  16:15:11  -7.26  -4.88  -454.174762    2      1      
iter:  46  16:18:42  -7.30  -5.03  -454.174706    2      1      
iter:  47  16:22:13  -7.59  -5.06  -454.174769    2      1      

Converged after 47 iterations.

Dipole moment: (-59.353798, -37.642580, -0.084786) |e|*Ang

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

Kinetic:       +104.274587
Potential:     -257.115055
External:        +0.000000
XC:            -323.217483
Entropy (-ST):   -1.770772
Local:          +22.768569
--------------------------
Free energy:   -455.060155
Extrapolated:  -454.174769

Fermi level: -6.44220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64631    0.19668
  0   328     -6.43154    0.10520
  0   329     -6.40112    0.08861
  0   330     -6.33168    0.05528

  1   327     -6.57461    0.35105
  1   328     -6.50779    0.29260
  1   329     -6.46566    0.24818
  1   330     -6.42646    0.20477



Forces in eV/Ang:
  0 O    -0.00032   -0.02162    1.18604
  1 Rh    0.00018   -0.01225   -0.94983
  2 Rh    0.00048   -0.00084    1.09804
  3 O    -1.20300   -0.00001   -0.62973
  4 O     1.20274    0.00008   -0.62997
  5 O     0.00029   -0.01818   -0.65971
  6 O    -0.00149   -0.01718    0.66502
  7 Rh   -0.00191    0.01119   -0.04317
  8 Rh    0.00273   -0.00254    0.33369
  9 O    -1.00637    0.00804    0.03796
 10 O     1.00868    0.00542    0.04367
 11 O    -0.00489   -0.03080   -0.27493
 12 O     0.00564   -0.02078    0.02094
 13 Rh   -0.02525    0.16550    0.02012
 14 Rh    0.01217    0.01673    0.00131
 15 O     0.01443    0.00282    0.00441
 16 O    -0.02018    0.00643    0.00363
 17 O     0.05806   -0.31864   -0.45634
 18 O    -0.02225    0.01736    0.00752
 19 Rh    0.01915    0.02346    0.13945
 20 Rh   -0.34315   -0.22947   -0.44293
 21 O    -0.11142    0.24021    0.12032
 22 O     0.11136    0.14432    0.15706
 23 O    -0.04150   -0.00489   -0.10878
 24 O    -0.00073   -0.00390    1.20540
 25 Rh   -0.00018    0.01193   -0.93485
 26 Rh    0.00063    0.00005    1.08680
 27 O    -1.23183    0.01414   -0.63375
 28 O     1.23210    0.01415   -0.63399
 29 O    -0.00304    0.01406   -0.69013
 30 O    -0.00073    0.00585    0.74642
 31 Rh   -0.00027   -0.01015   -0.02115
 32 Rh    0.00629   -0.05663    0.26868
 33 O    -1.04595    0.00576    0.02147
 34 O     1.04854    0.00627    0.02681
 35 O    -0.00466   -0.02089   -0.32191
 36 O    -0.00080    0.02314    0.01323
 37 Rh   -0.00125    0.03404    0.01267
 38 Rh    0.00941   -0.00705    0.00771
 39 O    -0.00699   -0.01225   -0.01828
 40 O    -0.01150    0.00101   -0.02167
 41 O    -0.00404    0.03187   -0.02595
 42 O    -0.00783   -0.00142   -0.01918
 43 Rh    0.47691   -0.02694    0.02718
 44 Rh   -0.37951    0.66355    0.16949
 45 O     1.49612   -0.23217   -2.78795
 46 O    -0.59095   -0.12718   -1.04629
 47 O     0.02356   -0.00209   -0.08002
 48 O    -0.00009    0.02679    1.18206
 49 Rh    0.00289   -0.00190   -0.94027
 50 Rh    0.00025    0.00068    1.09860
 51 O    -1.23225   -0.01426   -0.63261
 52 O     1.23168   -0.01416   -0.63279
 53 O    -0.00118    0.00982   -0.70129
 54 O    -0.00080    0.01233    0.66612
 55 Rh    0.00088   -0.00088   -0.02594
 56 Rh    0.00305    0.04121    0.30681
 57 O    -1.06130   -0.01440    0.03908
 58 O     1.06255   -0.01389    0.04410
 59 O    -0.00325    0.05540   -0.29780
 60 O     0.00558   -0.06813   -0.03338
 61 Rh   -0.01719   -0.07785   -0.02031
 62 Rh    0.00458   -0.02433   -0.01364
 63 O     0.00357    0.01507   -0.00327
 64 O    -0.00388    0.00845    0.00389
 65 O     0.00357    0.03207    0.04322
 66 O     0.00151   -0.00550   -0.00061
 67 Rh    0.02812   -0.00430    0.08124
 68 Rh   -0.03647   -0.00789    0.00507
 69 O     0.02971    0.04233   -0.09476
 70 O    -0.03806    0.06282   -0.03076
 71 O    -0.00232   -0.01596   -0.06477
 72 N     0.98037    1.99029    1.22905
 73 N    -1.56121   -2.42774    3.17422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.367915    2.409194   22.976471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.793239    3.493875   22.876852    ( 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  16:38:52  -3.27   +inf  -454.220825    3      1      
iter:   2  16:42:25  -3.43  -2.91  -454.980034    2      1      
iter:   3  16:45:56  -3.71  -2.09  -454.191493    2      1      
iter:   4  16:49:27  -4.37  -3.41  -454.191545    3      1      
iter:   5  16:52:59  -4.82  -3.58  -454.188972    3      1      
iter:   6  16:56:29  -4.95  -3.81  -454.188333    2      1      
iter:   7  16:59:59  -5.00  -3.75  -454.188456    2      1      
iter:   8  17:03:29  -5.34  -3.95  -454.189128    2      1      
iter:   9  17:06:59  -5.85  -4.35  -454.188902    2      1      
iter:  10  17:10:30  -6.12  -4.06  -454.189499    2      1      
iter:  11  17:14:00  -6.00  -4.01  -454.189390    2      1      
iter:  12  17:17:30  -6.09  -4.45  -454.189065    2      1      
iter:  13  17:21:02  -6.30  -4.57  -454.189288    2      1      
iter:  14  17:24:32  -6.68  -4.68  -454.189078    2      1      
iter:  15  17:28:03  -6.89  -4.68  -454.189092    2      1      
iter:  16  17:31:30  -7.22  -4.82  -454.189239    2      1      
iter:  17  17:34:54  -7.62  -4.69  -454.189150    2      1      

Converged after 17 iterations.

Dipole moment: (-59.355233, -37.642033, -0.086827) |e|*Ang

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

Kinetic:       +103.631828
Potential:     -256.614054
External:        +0.000000
XC:            -323.071743
Entropy (-ST):   -1.770839
Local:          +22.750239
--------------------------
Free energy:   -455.074569
Extrapolated:  -454.189150

Fermi level: -6.44362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64763    0.19665
  0   328     -6.43305    0.10524
  0   329     -6.40232    0.08848
  0   330     -6.33302    0.05525

  1   327     -6.57621    0.35118
  1   328     -6.50904    0.29242
  1   329     -6.46730    0.24840
  1   330     -6.42791    0.20479



Forces in eV/Ang:
  0 O    -0.00032   -0.02155    1.18533
  1 Rh    0.00019   -0.01216   -0.94923
  2 Rh    0.00048   -0.00071    1.09910
  3 O    -1.20319   -0.00002   -0.63020
  4 O     1.20294    0.00007   -0.63044
  5 O     0.00028   -0.01819   -0.66032
  6 O    -0.00150   -0.01718    0.66658
  7 Rh   -0.00186    0.01127   -0.04253
  8 Rh    0.00273   -0.00235    0.33463
  9 O    -1.00629    0.00805    0.03871
 10 O     1.00858    0.00542    0.04437
 11 O    -0.00494   -0.03076   -0.27432
 12 O     0.00575   -0.02060    0.02135
 13 Rh   -0.02539    0.16597    0.01856
 14 Rh    0.01203    0.01707    0.00185
 15 O     0.01489    0.00277    0.00492
 16 O    -0.02058    0.00631    0.00413
 17 O     0.05732   -0.31179   -0.46343
 18 O    -0.02173    0.01707    0.00676
 19 Rh    0.01939    0.02358    0.13972
 20 Rh   -0.32774   -0.23057   -0.44770
 21 O    -0.11141    0.23658    0.11667
 22 O     0.11073    0.14264    0.15503
 23 O    -0.03945   -0.00563   -0.10871
 24 O    -0.00072   -0.00394    1.20466
 25 Rh   -0.00016    0.01206   -0.93423
 26 Rh    0.00062    0.00000    1.08789
 27 O    -1.23205    0.01417   -0.63416
 28 O     1.23231    0.01417   -0.63440
 29 O    -0.00305    0.01399   -0.69071
 30 O    -0.00070    0.00586    0.74784
 31 Rh   -0.00021   -0.01004   -0.02049
 32 Rh    0.00631   -0.05655    0.26976
 33 O    -1.04588    0.00573    0.02222
 34 O     1.04842    0.00627    0.02752
 35 O    -0.00462   -0.02090   -0.32150
 36 O    -0.00082    0.02401    0.01350
 37 Rh   -0.00162    0.03018    0.00887
 38 Rh    0.00923   -0.00734    0.00816
 39 O    -0.00624   -0.01226   -0.01762
 40 O    -0.01207    0.00110   -0.02078
 41 O    -0.00390    0.03353   -0.02521
 42 O    -0.00709   -0.00096   -0.01980
 43 Rh    0.46107   -0.02813    0.03550
 44 Rh   -0.37271    0.63579    0.18103
 45 O     1.46801   -0.21852   -2.72942
 46 O    -0.59080   -0.12633   -1.04569
 47 O     0.02215   -0.00128   -0.07981
 48 O    -0.00008    0.02674    1.18133
 49 Rh    0.00288   -0.00209   -0.93970
 50 Rh    0.00025    0.00060    1.09964
 51 O    -1.23244   -0.01428   -0.63305
 52 O     1.23187   -0.01418   -0.63323
 53 O    -0.00117    0.00983   -0.70181
 54 O    -0.00080    0.01234    0.66772
 55 Rh    0.00091   -0.00111   -0.02536
 56 Rh    0.00295    0.04115    0.30793
 57 O    -1.06126   -0.01435    0.03984
 58 O     1.06247   -0.01388    0.04484
 59 O    -0.00331    0.05538   -0.29736
 60 O     0.00564   -0.06754   -0.03367
 61 Rh   -0.01627   -0.07819   -0.02195
 62 Rh    0.00467   -0.02437   -0.01275
 63 O     0.00393    0.01495   -0.00243
 64 O    -0.00423    0.00846    0.00467
 65 O     0.00341    0.03123    0.04387
 66 O     0.00138   -0.00523   -0.00145
 67 Rh    0.02884   -0.00371    0.08320
 68 Rh   -0.03619   -0.00741    0.00339
 69 O     0.02820    0.04135   -0.09309
 70 O    -0.03653    0.06081   -0.03138
 71 O    -0.00231   -0.01581   -0.06482
 72 N     1.14574    2.38681    1.16163
 73 N    -1.62553   -2.84611    3.12458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.368336    2.401174   22.975192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.786504    3.491267   22.880432    ( 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  18:41:39  -3.55   +inf  -454.257240    2      1      
iter:   2  18:45:11  -3.14  -2.71  -456.350726    2      1      
iter:   3  18:48:44  -3.43  -1.88  -454.205521    3      1      
iter:   4  18:52:15  -4.12  -3.32  -454.199082    3      1      
iter:   5  18:55:47  -4.79  -3.74  -454.198994    2      1      
iter:   6  18:59:18  -5.20  -4.06  -454.198096    2      1      
iter:   7  19:02:48  -5.41  -4.03  -454.197894    2      1      
iter:   8  19:06:20  -5.63  -4.20  -454.197950    2      1      
iter:   9  19:09:50  -5.85  -4.37  -454.198158    2      1      
iter:  10  19:13:21  -6.14  -4.62  -454.198095    2      1      
iter:  11  19:16:52  -6.25  -4.75  -454.198080    2      1      
iter:  12  19:20:18  -6.70  -4.57  -454.198295    2      1      
iter:  13  19:23:44  -7.07  -4.51  -454.198085    2      1      
iter:  14  19:27:10  -7.22  -4.89  -454.198014    2      1      
iter:  15  19:30:36  -7.58  -4.96  -454.198136    2      1      

Converged after 15 iterations.

Dipole moment: (-59.356210, -37.641956, -0.087279) |e|*Ang

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

Kinetic:       +103.280514
Potential:     -256.343897
External:        +0.000000
XC:            -322.999257
Entropy (-ST):   -1.770505
Local:          +22.749756
--------------------------
Free energy:   -455.083388
Extrapolated:  -454.198136

Fermi level: -6.44430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64821    0.19663
  0   328     -6.43382    0.10530
  0   329     -6.40278    0.08837
  0   330     -6.33368    0.05524

  1   327     -6.57698    0.35125
  1   328     -6.50966    0.29237
  1   329     -6.46806    0.24850
  1   330     -6.42866    0.20488



Forces in eV/Ang:
  0 O    -0.00032   -0.02157    1.18530
  1 Rh    0.00020   -0.01231   -0.95000
  2 Rh    0.00048   -0.00074    1.09792
  3 O    -1.20306   -0.00002   -0.63027
  4 O     1.20281    0.00007   -0.63052
  5 O     0.00028   -0.01817   -0.66054
  6 O    -0.00151   -0.01717    0.66603
  7 Rh   -0.00181    0.01111   -0.04348
  8 Rh    0.00273   -0.00234    0.33412
  9 O    -1.00612    0.00811    0.03828
 10 O     1.00840    0.00546    0.04390
 11 O    -0.00499   -0.03068   -0.27512
 12 O     0.00575   -0.02060    0.02099
 13 Rh   -0.02540    0.16694    0.01682
 14 Rh    0.01188    0.01709    0.00102
 15 O     0.01496    0.00279    0.00430
 16 O    -0.02062    0.00630    0.00359
 17 O     0.05652   -0.30774   -0.46958
 18 O    -0.02163    0.01683    0.00697
 19 Rh    0.01930    0.02417    0.13852
 20 Rh   -0.31937   -0.24298   -0.46047
 21 O    -0.11109    0.23476    0.11452
 22 O     0.11039    0.14210    0.15397
 23 O    -0.03844   -0.00573   -0.10868
 24 O    -0.00073   -0.00391    1.20467
 25 Rh   -0.00013    0.01218   -0.93496
 26 Rh    0.00061    0.00010    1.08674
 27 O    -1.23193    0.01420   -0.63424
 28 O     1.23217    0.01419   -0.63448
 29 O    -0.00307    0.01394   -0.69087
 30 O    -0.00068    0.00589    0.74719
 31 Rh   -0.00017   -0.00990   -0.02140
 32 Rh    0.00632   -0.05627    0.26930
 33 O    -1.04570    0.00573    0.02182
 34 O     1.04821    0.00630    0.02712
 35 O    -0.00458   -0.02088   -0.32239
 36 O    -0.00076    0.02458    0.01351
 37 Rh   -0.00206    0.02707    0.00553
 38 Rh    0.00915   -0.00727    0.00707
 39 O    -0.00590   -0.01217   -0.01828
 40 O    -0.01230    0.00112   -0.02128
 41 O    -0.00355    0.03493   -0.02600
 42 O    -0.00675   -0.00050   -0.01961
 43 Rh    0.45175   -0.02895    0.03803
 44 Rh   -0.36845    0.62146    0.18656
 45 O     1.45378   -0.20831   -2.70661
 46 O    -0.59233   -0.12551   -1.04809
 47 O     0.02087   -0.00140   -0.07918
 48 O    -0.00008    0.02673    1.18133
 49 Rh    0.00287   -0.00205   -0.94050
 50 Rh    0.00024    0.00053    1.09846
 51 O    -1.23231   -0.01429   -0.63308
 52 O     1.23174   -0.01419   -0.63325
 53 O    -0.00117    0.00982   -0.70200
 54 O    -0.00080    0.01229    0.66703
 55 Rh    0.00093   -0.00112   -0.02632
 56 Rh    0.00289    0.04100    0.30756
 57 O    -1.06114   -0.01440    0.03942
 58 O     1.06233   -0.01394    0.04441
 59 O    -0.00332    0.05529   -0.29818
 60 O     0.00567   -0.06720   -0.03430
 61 Rh   -0.01578   -0.07839   -0.02425
 62 Rh    0.00469   -0.02443   -0.01368
 63 O     0.00391    0.01479   -0.00281
 64 O    -0.00420    0.00838    0.00428
 65 O     0.00334    0.03057    0.04258
 66 O     0.00129   -0.00509   -0.00136
 67 Rh    0.02898   -0.00350    0.08275
 68 Rh   -0.03592   -0.00726    0.00356
 69 O     0.02719    0.04033   -0.09247
 70 O    -0.03527    0.05898   -0.03248
 71 O    -0.00237   -0.01572   -0.06442
 72 N     1.19297    2.66032    1.14927
 73 N    -1.65025   -2.98597    3.12065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.370367    2.390907   22.970865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.777450    3.483979   22.881887    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:09  -3.28   +inf  -454.225525    3      1      
iter:   2  20:32:42  -3.33  -2.85  -455.194495    3      1      
iter:   3  20:36:15  -3.65  -2.09  -454.230422    3      1      
iter:   4  20:39:48  -4.18  -2.97  -454.213837    3      1      
iter:   5  20:43:20  -4.68  -3.43  -454.211034    2      1      
iter:   6  20:46:53  -4.79  -3.73  -454.208474    2      1      
iter:   7  20:50:25  -5.14  -3.96  -454.209510    2      1      
iter:   8  20:53:57  -5.42  -3.99  -454.208683    2      1      
iter:   9  20:57:29  -5.86  -4.43  -454.208771    2      1      
iter:  10  21:01:03  -6.14  -4.55  -454.208883    2      1      
iter:  11  21:04:36  -6.40  -4.56  -454.208726    2      1      
iter:  12  21:08:08  -6.60  -4.56  -454.208907    2      1      
iter:  13  21:11:37  -6.63  -4.45  -454.209642    2      1      
iter:  14  21:15:04  -6.75  -3.95  -454.208640    2      1      
iter:  15  21:18:31  -7.16  -4.59  -454.208792    2      1      
iter:  16  21:21:58  -7.43  -5.05  -454.208804    2      1      

Converged after 16 iterations.

Dipole moment: (-59.356992, -37.643411, -0.085688) |e|*Ang

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

Kinetic:       +103.509544
Potential:     -256.529374
External:        +0.000000
XC:            -323.054492
Entropy (-ST):   -1.770040
Local:          +22.750538
--------------------------
Free energy:   -455.093824
Extrapolated:  -454.208804

Fermi level: -6.44313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64697    0.19662
  0   328     -6.43297    0.10547
  0   329     -6.40148    0.08830
  0   330     -6.33261    0.05528

  1   327     -6.57599    0.35138
  1   328     -6.50846    0.29234
  1   329     -6.46682    0.24842
  1   330     -6.42763    0.20503



Forces in eV/Ang:
  0 O    -0.00031   -0.02165    1.18530
  1 Rh    0.00021   -0.01253   -0.95060
  2 Rh    0.00049   -0.00095    1.09716
  3 O    -1.20315   -0.00006   -0.63035
  4 O     1.20289    0.00003   -0.63060
  5 O     0.00024   -0.01828   -0.66019
  6 O    -0.00157   -0.01720    0.66594
  7 Rh   -0.00175    0.01085   -0.04310
  8 Rh    0.00282   -0.00256    0.33436
  9 O    -1.00631    0.00809    0.03840
 10 O     1.00856    0.00542    0.04396
 11 O    -0.00509   -0.03084   -0.27484
 12 O     0.00581   -0.02041    0.02224
 13 Rh   -0.02523    0.16919    0.01742
 14 Rh    0.01171    0.01673    0.00162
 15 O     0.01489    0.00276    0.00392
 16 O    -0.02060    0.00622    0.00324
 17 O     0.05559   -0.30591   -0.47872
 18 O    -0.02132    0.01643    0.00737
 19 Rh    0.02011    0.02407    0.14132
 20 Rh   -0.31393   -0.27846   -0.51622
 21 O    -0.10851    0.22984    0.11439
 22 O     0.10785    0.13892    0.15645
 23 O    -0.03669   -0.00574   -0.10737
 24 O    -0.00074   -0.00385    1.20462
 25 Rh   -0.00010    0.01219   -0.93555
 26 Rh    0.00059    0.00025    1.08602
 27 O    -1.23200    0.01419   -0.63443
 28 O     1.23224    0.01417   -0.63466
 29 O    -0.00306    0.01389   -0.69056
 30 O    -0.00063    0.00590    0.74714
 31 Rh   -0.00013   -0.00999   -0.02099
 32 Rh    0.00626   -0.05586    0.26955
 33 O    -1.04587    0.00566    0.02188
 34 O     1.04836    0.00631    0.02716
 35 O    -0.00450   -0.02072   -0.32216
 36 O    -0.00080    0.02514    0.01554
 37 Rh   -0.00274    0.02188    0.00443
 38 Rh    0.00912   -0.00707    0.00759
 39 O    -0.00540   -0.01197   -0.01893
 40 O    -0.01263    0.00104   -0.02177
 41 O    -0.00375    0.03731   -0.02354
 42 O    -0.00667    0.00043   -0.01977
 43 Rh    0.44258   -0.02942    0.04335
 44 Rh   -0.36317    0.61022    0.18806
 45 O     1.44546   -0.19321   -2.70013
 46 O    -0.59545   -0.12485   -1.04849
 47 O     0.01775   -0.00210   -0.07677
 48 O    -0.00008    0.02675    1.18144
 49 Rh    0.00288   -0.00181   -0.94113
 50 Rh    0.00024    0.00058    1.09782
 51 O    -1.23239   -0.01423   -0.63317
 52 O     1.23181   -0.01412   -0.63333
 53 O    -0.00116    0.00993   -0.70169
 54 O    -0.00080    0.01230    0.66682
 55 Rh    0.00095   -0.00076   -0.02591
 56 Rh    0.00280    0.04088    0.30806
 57 O    -1.06138   -0.01431    0.03954
 58 O     1.06256   -0.01389    0.04456
 59 O    -0.00335    0.05532   -0.29795
 60 O     0.00574   -0.06765   -0.03296
 61 Rh   -0.01570   -0.07725   -0.02497
 62 Rh    0.00473   -0.02425   -0.01290
 63 O     0.00380    0.01471   -0.00298
 64 O    -0.00398    0.00839    0.00406
 65 O     0.00319    0.03002    0.04268
 66 O     0.00129   -0.00514   -0.00104
 67 Rh    0.02864   -0.00273    0.08658
 68 Rh   -0.03588   -0.00626    0.00827
 69 O     0.02671    0.03871   -0.08792
 70 O    -0.03467    0.05820   -0.03013
 71 O    -0.00267   -0.01560   -0.06362
 72 N     1.07129    2.55606    1.24301
 73 N    -1.52441   -2.83432    3.15796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.372113    2.381089   22.967742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.770118    3.477522   22.883825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:44:04  -3.41   +inf  -454.218167    3      1      
iter:   2  21:47:36  -3.83  -3.18  -454.439469    3      1      
iter:   3  21:51:05  -4.13  -2.42  -454.222822    3      1      
iter:   4  21:54:35  -4.63  -3.33  -454.219205    3      1      
iter:   5  21:58:06  -5.06  -3.81  -454.218823    2      1      
iter:   6  22:01:36  -5.11  -4.00  -454.217598    2      1      
iter:   7  22:05:07  -5.41  -4.11  -454.217985    2      1      
iter:   8  22:08:38  -5.84  -4.55  -454.217900    2      1      
iter:   9  22:12:07  -6.28  -4.62  -454.217771    2      1      
iter:  10  22:15:37  -6.41  -4.27  -454.217939    2      1      
iter:  11  22:19:07  -6.53  -4.39  -454.218307    2      1      
iter:  12  22:22:34  -6.74  -4.41  -454.217821    2      1      
iter:  13  22:26:00  -7.01  -4.65  -454.217976    2      1      
iter:  14  22:29:27  -7.19  -4.98  -454.217970    2      1      
iter:  15  22:32:55  -7.44  -5.10  -454.217913    2      1      

Converged after 15 iterations.

Dipole moment: (-59.357597, -37.643826, -0.085027) |e|*Ang

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

Kinetic:       +103.597675
Potential:     -256.607037
External:        +0.000000
XC:            -323.073608
Entropy (-ST):   -1.769757
Local:          +22.749936
--------------------------
Free energy:   -455.102791
Extrapolated:  -454.217913

Fermi level: -6.44226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64601    0.19659
  0   328     -6.43236    0.10561
  0   329     -6.40051    0.08824
  0   330     -6.33175    0.05529

  1   327     -6.57526    0.35149
  1   328     -6.50750    0.29225
  1   329     -6.46589    0.24836
  1   330     -6.42681    0.20509



Forces in eV/Ang:
  0 O    -0.00030   -0.02157    1.18537
  1 Rh    0.00022   -0.01229   -0.95006
  2 Rh    0.00050   -0.00080    1.09788
  3 O    -1.20323    0.00002   -0.63053
  4 O     1.20297    0.00011   -0.63079
  5 O     0.00021   -0.01824   -0.66070
  6 O    -0.00158   -0.01713    0.66628
  7 Rh   -0.00169    0.01123   -0.04266
  8 Rh    0.00290   -0.00223    0.33493
  9 O    -1.00645    0.00820    0.03855
 10 O     1.00866    0.00550    0.04405
 11 O    -0.00512   -0.03067   -0.27456
 12 O     0.00579   -0.02015    0.02246
 13 Rh   -0.02506    0.17187    0.01799
 14 Rh    0.01155    0.01712    0.00242
 15 O     0.01511    0.00276    0.00430
 16 O    -0.02084    0.00620    0.00361
 17 O     0.05437   -0.30310   -0.48564
 18 O    -0.02105    0.01648    0.00714
 19 Rh    0.02072    0.02389    0.14180
 20 Rh   -0.30693   -0.30573   -0.55542
 21 O    -0.10687    0.22545    0.11112
 22 O     0.10621    0.13693    0.15566
 23 O    -0.03537   -0.00618   -0.10780
 24 O    -0.00075   -0.00399    1.20464
 25 Rh   -0.00008    0.01215   -0.93499
 26 Rh    0.00058    0.00002    1.08671
 27 O    -1.23208    0.01416   -0.63453
 28 O     1.23231    0.01415   -0.63477
 29 O    -0.00306    0.01371   -0.69108
 30 O    -0.00061    0.00579    0.74754
 31 Rh   -0.00009   -0.01014   -0.02054
 32 Rh    0.00623   -0.05608    0.27017
 33 O    -1.04598    0.00561    0.02203
 34 O     1.04845    0.00631    0.02729
 35 O    -0.00445   -0.02093   -0.32196
 36 O    -0.00072    0.02560    0.01618
 37 Rh   -0.00318    0.01728    0.00369
 38 Rh    0.00902   -0.00767    0.00842
 39 O    -0.00504   -0.01180   -0.01848
 40 O    -0.01298    0.00102   -0.02113
 41 O    -0.00289    0.03883   -0.02037
 42 O    -0.00657    0.00050   -0.02002
 43 Rh    0.43535   -0.02975    0.04651
 44 Rh   -0.36186    0.59806    0.18671
 45 O     1.43487   -0.17960   -2.68878
 46 O    -0.59729   -0.12346   -1.04951
 47 O     0.01645   -0.00211   -0.07703
 48 O    -0.00008    0.02679    1.18135
 49 Rh    0.00288   -0.00200   -0.94061
 50 Rh    0.00024    0.00067    1.09839
 51 O    -1.23246   -0.01429   -0.63339
 52 O     1.23188   -0.01419   -0.63354
 53 O    -0.00116    0.01002   -0.70223
 54 O    -0.00079    0.01233    0.66731
 55 Rh    0.00096   -0.00101   -0.02546
 56 Rh    0.00273    0.04086    0.30883
 57 O    -1.06154   -0.01439    0.03964
 58 O     1.06271   -0.01399    0.04467
 59 O    -0.00337    0.05535   -0.29777
 60 O     0.00587   -0.06780   -0.03286
 61 Rh   -0.01547   -0.07707   -0.02533
 62 Rh    0.00474   -0.02400   -0.01186
 63 O     0.00406    0.01457   -0.00229
 64 O    -0.00416    0.00829    0.00468
 65 O     0.00308    0.02946    0.04341
 66 O     0.00123   -0.00501   -0.00131
 67 Rh    0.02881   -0.00210    0.08804
 68 Rh   -0.03567   -0.00519    0.00776
 69 O     0.02580    0.03757   -0.08561
 70 O    -0.03386    0.05731   -0.02970
 71 O    -0.00277   -0.01561   -0.06417
 72 N     1.03093    2.53029    1.27575
 73 N    -1.50790   -2.87224    3.17964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.373926    2.371573   22.965097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.763653    3.471065   22.885634    ( 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  23:01:54  -3.46   +inf  -454.249923    3      1      
iter:   2  23:05:25  -3.50  -2.91  -454.986488    2      1      
iter:   3  23:08:54  -3.80  -2.10  -454.233588    3      1      
iter:   4  23:12:24  -4.46  -3.34  -454.227477    3      1      
iter:   5  23:15:55  -4.99  -3.85  -454.227120    2      1      
iter:   6  23:19:25  -5.25  -3.98  -454.225955    2      1      
iter:   7  23:22:55  -5.41  -4.23  -454.225917    2      1      
iter:   8  23:26:25  -5.86  -4.39  -454.225912    2      1      
iter:   9  23:29:56  -6.24  -4.54  -454.225913    1      1      
iter:  10  23:33:25  -6.45  -4.63  -454.226029    2      1      
iter:  11  23:36:55  -6.58  -4.67  -454.225635    2      1      
iter:  12  23:40:26  -6.88  -4.32  -454.226111    2      1      
iter:  13  23:43:57  -7.15  -4.63  -454.226015    2      1      
iter:  14  23:47:26  -7.34  -4.91  -454.226007    2      1      
iter:  15  23:50:54  -7.71  -5.01  -454.226041    2      1      

Converged after 15 iterations.

Dipole moment: (-59.358091, -37.644001, -0.083880) |e|*Ang

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

Kinetic:       +103.663129
Potential:     -256.665302
External:        +0.000000
XC:            -323.088371
Entropy (-ST):   -1.769091
Local:          +22.749048
--------------------------
Free energy:   -455.110587
Extrapolated:  -454.226041

Fermi level: -6.44172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64537    0.19657
  0   328     -6.43204    0.10573
  0   329     -6.39981    0.08816
  0   330     -6.33127    0.05531

  1   327     -6.57479    0.35153
  1   328     -6.50701    0.29229
  1   329     -6.46528    0.24827
  1   330     -6.42640    0.20523



Forces in eV/Ang:
  0 O    -0.00029   -0.02159    1.18515
  1 Rh    0.00024   -0.01226   -0.95096
  2 Rh    0.00051   -0.00082    1.09713
  3 O    -1.20304    0.00001   -0.63037
  4 O     1.20279    0.00010   -0.63064
  5 O     0.00020   -0.01829   -0.66030
  6 O    -0.00160   -0.01717    0.66514
  7 Rh   -0.00164    0.01127   -0.04438
  8 Rh    0.00294   -0.00216    0.33339
  9 O    -1.00614    0.00820    0.03812
 10 O     1.00833    0.00548    0.04357
 11 O    -0.00516   -0.03072   -0.27543
 12 O     0.00566   -0.02010    0.02165
 13 Rh   -0.02488    0.17426    0.01663
 14 Rh    0.01146    0.01713    0.00139
 15 O     0.01513    0.00276    0.00381
 16 O    -0.02085    0.00616    0.00317
 17 O     0.05243   -0.30059   -0.49579
 18 O    -0.02101    0.01660    0.00737
 19 Rh    0.02069    0.02389    0.13873
 20 Rh   -0.29909   -0.33354   -0.58960
 21 O    -0.10579    0.22288    0.10778
 22 O     0.10543    0.13606    0.15412
 23 O    -0.03527   -0.00673   -0.10765
 24 O    -0.00075   -0.00400    1.20438
 25 Rh   -0.00005    0.01215   -0.93592
 26 Rh    0.00058    0.00000    1.08595
 27 O    -1.23191    0.01417   -0.63437
 28 O     1.23213    0.01414   -0.63461
 29 O    -0.00309    0.01362   -0.69066
 30 O    -0.00061    0.00580    0.74643
 31 Rh   -0.00007   -0.01023   -0.02227
 32 Rh    0.00621   -0.05597    0.26874
 33 O    -1.04569    0.00557    0.02160
 34 O     1.04812    0.00633    0.02686
 35 O    -0.00443   -0.02089   -0.32288
 36 O    -0.00053    0.02636    0.01595
 37 Rh   -0.00365    0.01292    0.00119
 38 Rh    0.00900   -0.00777    0.00727
 39 O    -0.00482   -0.01166   -0.01877
 40 O    -0.01314    0.00097   -0.02140
 41 O    -0.00111    0.04022   -0.01963
 42 O    -0.00631    0.00047   -0.01968
 43 Rh    0.42927   -0.03023    0.04582
 44 Rh   -0.36250    0.58707    0.18454
 45 O     1.42299   -0.16955   -2.68015
 46 O    -0.59719   -0.12170   -1.05091
 47 O     0.01611   -0.00229   -0.07673
 48 O    -0.00009    0.02681    1.18110
 49 Rh    0.00289   -0.00201   -0.94155
 50 Rh    0.00023    0.00070    1.09766
 51 O    -1.23226   -0.01428   -0.63327
 52 O     1.23168   -0.01417   -0.63341
 53 O    -0.00116    0.01012   -0.70181
 54 O    -0.00080    0.01236    0.66619
 55 Rh    0.00097   -0.00099   -0.02719
 56 Rh    0.00266    0.04079    0.30753
 57 O    -1.06125   -0.01436    0.03916
 58 O     1.06241   -0.01398    0.04422
 59 O    -0.00336    0.05537   -0.29863
 60 O     0.00590   -0.06805   -0.03371
 61 Rh   -0.01530   -0.07666   -0.02766
 62 Rh    0.00476   -0.02391   -0.01300
 63 O     0.00411    0.01451   -0.00255
 64 O    -0.00416    0.00827    0.00441
 65 O     0.00302    0.02894    0.04150
 66 O     0.00113   -0.00490   -0.00103
 67 Rh    0.02912   -0.00135    0.08435
 68 Rh   -0.03547   -0.00405    0.00617
 69 O     0.02542    0.03691   -0.08641
 70 O    -0.03372    0.05642   -0.03199
 71 O    -0.00274   -0.01536   -0.06411
 72 N     0.98756    2.66678    1.31364
 73 N    -1.46793   -2.87156    3.18165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.375869    2.363871   22.962525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.757866    3.464887   22.886507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:16:15  -3.54   +inf  -454.286484    3      1      
iter:   2  00:19:44  -2.98  -2.63  -457.184813    3      1      
iter:   3  00:23:14  -3.33  -1.84  -454.268366    3      1      
iter:   4  00:26:46  -3.96  -2.91  -454.239386    3      1      
iter:   5  00:30:15  -4.52  -3.35  -454.235114    2      1      
iter:   6  00:33:44  -4.82  -3.77  -454.233095    2      1      
iter:   7  00:37:13  -5.24  -4.27  -454.233159    2      1      
iter:   8  00:40:43  -5.56  -4.11  -454.232590    2      1      
iter:   9  00:44:13  -6.03  -4.39  -454.232690    2      1      
iter:  10  00:47:42  -6.35  -4.48  -454.232755    2      1      
iter:  11  00:51:13  -6.61  -4.65  -454.232507    2      1      
iter:  12  00:54:42  -6.90  -4.58  -454.232867    2      1      
iter:  13  00:58:08  -6.91  -4.56  -454.232633    2      1      
iter:  14  01:01:31  -7.19  -4.99  -454.232673    2      1      
iter:  15  01:04:53  -7.58  -4.84  -454.232645    2      1      

Converged after 15 iterations.

Dipole moment: (-59.358419, -37.644864, -0.082596) |e|*Ang

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

Kinetic:       +103.887411
Potential:     -256.847841
External:        +0.000000
XC:            -323.137694
Entropy (-ST):   -1.768778
Local:          +22.749868
--------------------------
Free energy:   -455.117034
Extrapolated:  -454.232645

Fermi level: -6.44038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64401    0.19657
  0   328     -6.43092    0.10585
  0   329     -6.39842    0.08814
  0   330     -6.32996    0.05532

  1   327     -6.57357    0.35162
  1   328     -6.50560    0.29222
  1   329     -6.46382    0.24814
  1   330     -6.42510    0.20528



Forces in eV/Ang:
  0 O    -0.00028   -0.02156    1.18459
  1 Rh    0.00024   -0.01235   -0.95002
  2 Rh    0.00051   -0.00083    1.09811
  3 O    -1.20334   -0.00000   -0.63024
  4 O     1.20308    0.00008   -0.63052
  5 O     0.00017   -0.01831   -0.66027
  6 O    -0.00161   -0.01713    0.66630
  7 Rh   -0.00160    0.01117   -0.04327
  8 Rh    0.00301   -0.00209    0.33427
  9 O    -1.00622    0.00819    0.03839
 10 O     1.00838    0.00545    0.04380
 11 O    -0.00519   -0.03072   -0.27462
 12 O     0.00571   -0.01985    0.02235
 13 Rh   -0.02473    0.17605    0.01764
 14 Rh    0.01134    0.01715    0.00207
 15 O     0.01516    0.00270    0.00361
 16 O    -0.02091    0.00607    0.00294
 17 O     0.05124   -0.29859   -0.50307
 18 O    -0.02082    0.01660    0.00754
 19 Rh    0.02105    0.02378    0.13984
 20 Rh   -0.29431   -0.36373   -0.62929
 21 O    -0.10446    0.21978    0.10668
 22 O     0.10431    0.13445    0.15505
 23 O    -0.03462   -0.00697   -0.10629
 24 O    -0.00076   -0.00397    1.20385
 25 Rh   -0.00003    0.01226   -0.93498
 26 Rh    0.00057    0.00006    1.08696
 27 O    -1.23221    0.01418   -0.63424
 28 O     1.23242    0.01415   -0.63448
 29 O    -0.00307    0.01358   -0.69073
 30 O    -0.00059    0.00582    0.74753
 31 Rh   -0.00005   -0.01018   -0.02116
 32 Rh    0.00616   -0.05573    0.26967
 33 O    -1.04576    0.00556    0.02184
 34 O     1.04818    0.00637    0.02708
 35 O    -0.00440   -0.02081   -0.32209
 36 O    -0.00053    0.02698    0.01702
 37 Rh   -0.00404    0.00928    0.00140
 38 Rh    0.00897   -0.00779    0.00798
 39 O    -0.00453   -0.01144   -0.01903
 40 O    -0.01338    0.00095   -0.02161
 41 O    -0.00025    0.04149   -0.01722
 42 O    -0.00624    0.00083   -0.01977
 43 Rh    0.42411   -0.03041    0.04794
 44 Rh   -0.36137    0.58021    0.18149
 45 O     1.41573   -0.16003   -2.67771
 46 O    -0.59723   -0.12098   -1.04996
 47 O     0.01507   -0.00272   -0.07500
 48 O    -0.00009    0.02676    1.18058
 49 Rh    0.00289   -0.00201   -0.94064
 50 Rh    0.00023    0.00065    1.09864
 51 O    -1.23255   -0.01427   -0.63310
 52 O     1.23196   -0.01417   -0.63324
 53 O    -0.00115    0.01015   -0.70185
 54 O    -0.00079    0.01231    0.66730
 55 Rh    0.00098   -0.00094   -0.02608
 56 Rh    0.00260    0.04055    0.30851
 57 O    -1.06136   -0.01435    0.03942
 58 O     1.06251   -0.01399    0.04450
 59 O    -0.00339    0.05529   -0.29785
 60 O     0.00590   -0.06852   -0.03293
 61 Rh   -0.01531   -0.07603   -0.02753
 62 Rh    0.00478   -0.02387   -0.01229
 63 O     0.00417    0.01442   -0.00259
 64 O    -0.00417    0.00824    0.00433
 65 O     0.00287    0.02850    0.04152
 66 O     0.00110   -0.00500   -0.00095
 67 Rh    0.02914   -0.00078    0.08551
 68 Rh   -0.03540   -0.00294    0.00769
 69 O     0.02478    0.03611   -0.08417
 70 O    -0.03314    0.05598   -0.03080
 71 O    -0.00288   -0.01529   -0.06300
 72 N     0.91182    2.63056    1.33726
 73 N    -1.36568   -2.76576    3.17726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.377819    2.356895   22.960425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.752800    3.459490   22.887716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:15  -3.65   +inf  -454.244161    3      1      
iter:   2  01:27:44  -3.65  -3.00  -454.745525    3      1      
iter:   3  01:31:13  -3.93  -2.23  -454.249659    3      1      
iter:   4  01:34:43  -4.51  -3.14  -454.241000    3      1      
iter:   5  01:38:13  -5.06  -3.74  -454.240019    2      1      
iter:   6  01:41:42  -5.20  -4.00  -454.238749    2      1      
iter:   7  01:45:11  -5.55  -4.15  -454.239234    2      1      
iter:   8  01:48:40  -5.88  -4.32  -454.238906    2      1      
iter:   9  01:52:09  -6.31  -4.62  -454.238969    2      1      
iter:  10  01:55:37  -6.56  -4.72  -454.238978    2      1      
iter:  11  01:59:07  -6.81  -4.73  -454.238952    2      1      
iter:  12  02:02:35  -6.94  -4.60  -454.239028    2      1      
iter:  13  02:06:03  -7.11  -4.69  -454.239063    2      1      
iter:  14  02:09:31  -7.48  -4.98  -454.238792    2      1      

Converged after 14 iterations.

Dipole moment: (-59.358828, -37.645595, -0.081901) |e|*Ang

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

Kinetic:       +104.082828
Potential:     -257.011774
External:        +0.000000
XC:            -323.176046
Entropy (-ST):   -1.768881
Local:          +22.750641
--------------------------
Free energy:   -455.123232
Extrapolated:  -454.238792

Fermi level: -6.43953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64304    0.19654
  0   328     -6.43029    0.10598
  0   329     -6.39754    0.08812
  0   330     -6.32919    0.05536

  1   327     -6.57287    0.35174
  1   328     -6.50473    0.29221
  1   329     -6.46295    0.24813
  1   330     -6.42436    0.20540



Forces in eV/Ang:
  0 O    -0.00028   -0.02160    1.18532
  1 Rh    0.00025   -0.01240   -0.95037
  2 Rh    0.00052   -0.00087    1.09742
  3 O    -1.20322   -0.00002   -0.63070
  4 O     1.20296    0.00007   -0.63097
  5 O     0.00014   -0.01838   -0.66104
  6 O    -0.00161   -0.01719    0.66649
  7 Rh   -0.00156    0.01114   -0.04257
  8 Rh    0.00307   -0.00209    0.33506
  9 O    -1.00667    0.00817    0.03859
 10 O     1.00881    0.00542    0.04395
 11 O    -0.00521   -0.03076   -0.27467
 12 O     0.00571   -0.01956    0.02301
 13 Rh   -0.02455    0.17731    0.01875
 14 Rh    0.01118    0.01724    0.00380
 15 O     0.01526    0.00260    0.00439
 16 O    -0.02101    0.00594    0.00363
 17 O     0.04977   -0.29624   -0.50829
 18 O    -0.02051    0.01647    0.00704
 19 Rh    0.02141    0.02326    0.14429
 20 Rh   -0.28879   -0.38880   -0.66331
 21 O    -0.10321    0.21638    0.10576
 22 O     0.10311    0.13265    0.15655
 23 O    -0.03367   -0.00739   -0.10615
 24 O    -0.00076   -0.00398    1.20458
 25 Rh   -0.00001    0.01229   -0.93536
 26 Rh    0.00056    0.00006    1.08630
 27 O    -1.23209    0.01418   -0.63472
 28 O     1.23230    0.01414   -0.63496
 29 O    -0.00306    0.01357   -0.69155
 30 O    -0.00058    0.00585    0.74772
 31 Rh   -0.00002   -0.01020   -0.02045
 32 Rh    0.00611   -0.05558    0.27043
 33 O    -1.04623    0.00553    0.02201
 34 O     1.04863    0.00639    0.02724
 35 O    -0.00437   -0.02075   -0.32217
 36 O    -0.00045    0.02748    0.01776
 37 Rh   -0.00429    0.00605    0.00179
 38 Rh    0.00883   -0.00794    0.00979
 39 O    -0.00431   -0.01132   -0.01816
 40 O    -0.01356    0.00093   -0.02062
 41 O     0.00055    0.04254   -0.01262
 42 O    -0.00620    0.00116   -0.02024
 43 Rh    0.41848   -0.03030    0.05349
 44 Rh   -0.35980    0.57193    0.18103
 45 O     1.40817   -0.15023   -2.67103
 46 O    -0.59658   -0.12001   -1.04694
 47 O     0.01408   -0.00267   -0.07490
 48 O    -0.00009    0.02680    1.18135
 49 Rh    0.00290   -0.00198   -0.94100
 50 Rh    0.00023    0.00068    1.09799
 51 O    -1.23243   -0.01425   -0.63356
 52 O     1.23184   -0.01415   -0.63370
 53 O    -0.00115    0.01019   -0.70265
 54 O    -0.00079    0.01233    0.66748
 55 Rh    0.00098   -0.00090   -0.02538
 56 Rh    0.00255    0.04046    0.30932
 57 O    -1.06182   -0.01431    0.03959
 58 O     1.06297   -0.01397    0.04468
 59 O    -0.00342    0.05528   -0.29800
 60 O     0.00598   -0.06880   -0.03233
 61 Rh   -0.01524   -0.07527   -0.02708
 62 Rh    0.00475   -0.02379   -0.01024
 63 O     0.00427    0.01444   -0.00160
 64 O    -0.00421    0.00827    0.00525
 65 O     0.00283    0.02807    0.04381
 66 O     0.00108   -0.00502   -0.00145
 67 Rh    0.02912   -0.00016    0.09104
 68 Rh   -0.03513   -0.00163    0.00988
 69 O     0.02416    0.03543   -0.08058
 70 O    -0.03272    0.05578   -0.02835
 71 O    -0.00309   -0.01533   -0.06325
 72 N     0.85783    2.54276    1.33893
 73 N    -1.26631   -2.67970    3.17925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.380194    2.349844   22.958423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.748157    3.454319   22.889397    ( 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  02:31:20  -3.63   +inf  -454.351922    2      1      
iter:   2  02:34:54  -2.91  -2.58  -458.193356    3      1      
iter:   3  02:38:35  -3.18  -1.75  -454.251385    3      1      
iter:   4  02:42:16  -3.99  -3.47  -454.249546    3      1      
iter:   5  02:45:57  -4.65  -3.38  -454.248293    3      1      
iter:   6  02:49:39  -5.21  -3.74  -454.246632    2      1      
iter:   7  02:53:20  -5.49  -4.10  -454.246192    2      1      
iter:   8  02:57:03  -5.68  -4.28  -454.245447    2      1      
iter:   9  03:00:46  -6.06  -4.32  -454.245674    2      1      
iter:  10  03:04:31  -6.31  -4.50  -454.245347    2      1      
iter:  11  03:08:15  -6.57  -4.49  -454.245340    2      1      
iter:  12  03:11:56  -6.88  -4.51  -454.245491    2      1      
iter:  13  03:15:29  -7.19  -4.82  -454.245375    2      1      
iter:  14  03:19:02  -7.29  -4.75  -454.245405    2      1      
iter:  15  03:22:35  -7.49  -5.06  -454.245445    1      1      

Converged after 15 iterations.

Dipole moment: (-59.359033, -37.646156, -0.080168) |e|*Ang

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

Kinetic:       +104.184302
Potential:     -257.098234
External:        +0.000000
XC:            -323.199170
Entropy (-ST):   -1.768135
Local:          +22.751723
--------------------------
Free energy:   -455.129512
Extrapolated:  -454.245445

Fermi level: -6.43838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64191    0.19654
  0   328     -6.42928    0.10606
  0   329     -6.39626    0.08805
  0   330     -6.32804    0.05536

  1   327     -6.57176    0.35176
  1   328     -6.50357    0.29220
  1   329     -6.46169    0.24800
  1   330     -6.42326    0.20546



Forces in eV/Ang:
  0 O    -0.00027   -0.02158    1.18496
  1 Rh    0.00026   -0.01239   -0.95045
  2 Rh    0.00052   -0.00082    1.09713
  3 O    -1.20301   -0.00001   -0.63053
  4 O     1.20275    0.00007   -0.63081
  5 O     0.00014   -0.01839   -0.66054
  6 O    -0.00163   -0.01719    0.66620
  7 Rh   -0.00152    0.01116   -0.04425
  8 Rh    0.00309   -0.00195    0.33373
  9 O    -1.00612    0.00822    0.03822
 10 O     1.00824    0.00546    0.04353
 11 O    -0.00525   -0.03069   -0.27529
 12 O     0.00554   -0.01951    0.02177
 13 Rh   -0.02442    0.17891    0.01706
 14 Rh    0.01110    0.01737    0.00213
 15 O     0.01535    0.00264    0.00394
 16 O    -0.02106    0.00597    0.00331
 17 O     0.04807   -0.29393   -0.51520
 18 O    -0.02035    0.01656    0.00734
 19 Rh    0.02125    0.02319    0.13854
 20 Rh   -0.28144   -0.41099   -0.69659
 21 O    -0.10250    0.21402    0.10226
 22 O     0.10274    0.13220    0.15428
 23 O    -0.03374   -0.00763   -0.10431
 24 O    -0.00077   -0.00397    1.20424
 25 Rh    0.00001    0.01239   -0.93543
 26 Rh    0.00055    0.00008    1.08604
 27 O    -1.23188    0.01421   -0.63451
 28 O     1.23208    0.01416   -0.63475
 29 O    -0.00308    0.01349   -0.69104
 30 O    -0.00058    0.00584    0.74740
 31 Rh   -0.00000   -0.01012   -0.02216
 32 Rh    0.00606   -0.05546    0.26924
 33 O    -1.04566    0.00552    0.02164
 34 O     1.04804    0.00643    0.02687
 35 O    -0.00436   -0.02074   -0.32291
 36 O    -0.00019    0.02802    0.01720
 37 Rh   -0.00456    0.00282   -0.00058
 38 Rh    0.00882   -0.00793    0.00796
 39 O    -0.00410   -0.01117   -0.01837
 40 O    -0.01374    0.00090   -0.02080
 41 O     0.00167    0.04366   -0.01355
 42 O    -0.00576    0.00118   -0.01978
 43 Rh    0.41263   -0.03052    0.04966
 44 Rh   -0.35905    0.56380    0.17517
 45 O     1.39949   -0.14117   -2.66795
 46 O    -0.59421   -0.11956   -1.04512
 47 O     0.01413   -0.00293   -0.07313
 48 O    -0.00009    0.02678    1.18098
 49 Rh    0.00290   -0.00207   -0.94111
 50 Rh    0.00023    0.00062    1.09769
 51 O    -1.23221   -0.01428   -0.63336
 52 O     1.23162   -0.01418   -0.63348
 53 O    -0.00115    0.01023   -0.70218
 54 O    -0.00079    0.01234    0.66718
 55 Rh    0.00099   -0.00101   -0.02709
 56 Rh    0.00249    0.04029    0.30819
 57 O    -1.06129   -0.01436    0.03918
 58 O     1.06244   -0.01403    0.04430
 59 O    -0.00338    0.05521   -0.29866
 60 O     0.00598   -0.06888   -0.03331
 61 Rh   -0.01518   -0.07500   -0.02960
 62 Rh    0.00477   -0.02390   -0.01210
 63 O     0.00436    0.01433   -0.00176
 64 O    -0.00425    0.00816    0.00510
 65 O     0.00272    0.02747    0.04071
 66 O     0.00105   -0.00497   -0.00109
 67 Rh    0.02928    0.00029    0.08448
 68 Rh   -0.03489   -0.00085    0.00633
 69 O     0.02369    0.03491   -0.08302
 70 O    -0.03241    0.05477   -0.03216
 71 O    -0.00298   -0.01512   -0.06191
 72 N     0.79916    2.52826    1.37069
 73 N    -1.21307   -2.62581    3.18478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.382620    2.343348   22.956775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.743483    3.449519   22.890971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:45:26  -3.70   +inf  -454.263606    3      1      
iter:   2  03:49:08  -3.47  -2.89  -455.154590    3      1      
iter:   3  03:52:53  -3.74  -2.10  -454.260366    3      1      
iter:   4  03:56:38  -4.42  -3.27  -454.254122    3      1      
iter:   5  04:00:23  -4.95  -3.68  -454.252953    2      1      
iter:   6  04:04:07  -5.16  -4.03  -454.251816    2      1      
iter:   7  04:07:49  -5.62  -4.28  -454.252286    2      1      
iter:   8  04:11:33  -5.87  -4.22  -454.251834    2      1      
iter:   9  04:15:17  -6.29  -4.60  -454.251907    2      1      
iter:  10  04:19:01  -6.57  -4.77  -454.251946    2      1      
iter:  11  04:22:46  -6.86  -4.74  -454.251816    2      1      
iter:  12  04:26:30  -7.05  -4.69  -454.252030    2      1      
iter:  13  04:30:12  -7.13  -4.79  -454.252009    2      1      
iter:  14  04:33:48  -7.41  -4.77  -454.251739    2      1      

Converged after 14 iterations.

Dipole moment: (-59.359445, -37.647021, -0.079929) |e|*Ang

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

Kinetic:       +104.343938
Potential:     -257.237002
External:        +0.000000
XC:            -323.228183
Entropy (-ST):   -1.768287
Local:          +22.753652
--------------------------
Free energy:   -455.135883
Extrapolated:  -454.251739

Fermi level: -6.43718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.64070    0.19654
  0   328     -6.42826    0.10616
  0   329     -6.39509    0.08807
  0   330     -6.32682    0.05535

  1   327     -6.57073    0.35189
  1   328     -6.50219    0.29201
  1   329     -6.46043    0.24794
  1   330     -6.42203    0.20543



Forces in eV/Ang:
  0 O    -0.00026   -0.02160    1.18539
  1 Rh    0.00026   -0.01240   -0.94825
  2 Rh    0.00052   -0.00088    1.09915
  3 O    -1.20346   -0.00001   -0.63054
  4 O     1.20321    0.00008   -0.63083
  5 O     0.00009   -0.01842   -0.66123
  6 O    -0.00162   -0.01717    0.66812
  7 Rh   -0.00148    0.01118   -0.04100
  8 Rh    0.00315   -0.00196    0.33669
  9 O    -1.00665    0.00825    0.03924
 10 O     1.00875    0.00547    0.04451
 11 O    -0.00526   -0.03074   -0.27392
 12 O     0.00570   -0.01920    0.02316
 13 Rh   -0.02429    0.17979    0.01896
 14 Rh    0.01095    0.01741    0.00417
 15 O     0.01551    0.00254    0.00441
 16 O    -0.02127    0.00582    0.00364
 17 O     0.04682   -0.29093   -0.51900
 18 O    -0.01991    0.01634    0.00677
 19 Rh    0.02171    0.02284    0.14374
 20 Rh   -0.27556   -0.43395   -0.72897
 21 O    -0.10111    0.21036    0.10148
 22 O     0.10134    0.13019    0.15608
 23 O    -0.03214   -0.00799   -0.10516
 24 O    -0.00077   -0.00400    1.20464
 25 Rh    0.00002    0.01236   -0.93326
 26 Rh    0.00054    0.00007    1.08805
 27 O    -1.23234    0.01418   -0.63456
 28 O     1.23254    0.01413   -0.63480
 29 O    -0.00305    0.01346   -0.69182
 30 O    -0.00055    0.00581    0.74931
 31 Rh    0.00002   -0.01026   -0.01882
 32 Rh    0.00600   -0.05540    0.27218
 33 O    -1.04622    0.00546    0.02266
 34 O     1.04859    0.00642    0.02785
 35 O    -0.00432   -0.02075   -0.32147
 36 O    -0.00021    0.02847    0.01837
 37 Rh   -0.00482   -0.00035    0.00061
 38 Rh    0.00869   -0.00816    0.01013
 39 O    -0.00370   -0.01107   -0.01793
 40 O    -0.01405    0.00084   -0.02022
 41 O     0.00183    0.04444   -0.00861
 42 O    -0.00569    0.00158   -0.02060
 43 Rh    0.40631   -0.03065    0.05608
 44 Rh   -0.35590    0.55560    0.17537
 45 O     1.39198   -0.13064   -2.66037
 46 O    -0.59192   -0.11970   -1.03940
 47 O     0.01299   -0.00292   -0.07381
 48 O    -0.00009    0.02681    1.18140
 49 Rh    0.00290   -0.00201   -0.93890
 50 Rh    0.00023    0.00069    1.09974
 51 O    -1.23266   -0.01425   -0.63341
 52 O     1.23207   -0.01415   -0.63353
 53 O    -0.00114    0.01026   -0.70287
 54 O    -0.00078    0.01234    0.66907
 55 Rh    0.00099   -0.00091   -0.02378
 56 Rh    0.00245    0.04033    0.31108
 57 O    -1.06184   -0.01433    0.04016
 58 O     1.06299   -0.01403    0.04528
 59 O    -0.00345    0.05527   -0.29734
 60 O     0.00607   -0.06904   -0.03213
 61 Rh   -0.01514   -0.07418   -0.02814
 62 Rh    0.00473   -0.02367   -0.00966
 63 O     0.00454    0.01432   -0.00114
 64 O    -0.00440    0.00823    0.00565
 65 O     0.00263    0.02717    0.04399
 66 O     0.00110   -0.00494   -0.00180
 67 Rh    0.02918    0.00085    0.09112
 68 Rh   -0.03465    0.00040    0.00952
 69 O     0.02300    0.03398   -0.07831
 70 O    -0.03176    0.05452   -0.02836
 71 O    -0.00320   -0.01516   -0.06288
 72 N     0.75219    2.53004    1.39918
 73 N    -1.18595   -2.58898    3.18248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.385194    2.337412   22.955211    ( 0.0000,  0.0000,  0.0000)
  73 N      3.738416    3.444926   22.892207    ( 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  05:10:19  -3.59   +inf  -454.530721    3      1      
iter:   2  05:14:09  -2.46  -2.36  -465.113395    3      1      
iter:   3  05:17:59  -2.76  -1.56  -454.333801    3      1      
iter:   4  05:21:49  -3.39  -2.70  -454.272522    3      1      
iter:   5  05:25:39  -4.31  -3.20  -454.263839    3      1      
iter:   6  05:29:30  -4.65  -3.48  -454.260536    2      1      
iter:   7  05:33:21  -4.98  -3.81  -454.260273    2      1      
iter:   8  05:37:10  -5.45  -4.00  -454.258766    2      1      
iter:   9  05:40:59  -5.95  -3.87  -454.259396    2      1      
iter:  10  05:44:50  -5.90  -4.05  -454.258964    2      1      
iter:  11  05:48:38  -6.55  -4.16  -454.258777    2      1      
iter:  12  05:52:28  -6.60  -4.24  -454.258745    2      1      
iter:  13  05:56:15  -6.67  -4.39  -454.258805    2      1      
iter:  14  05:59:56  -6.97  -4.47  -454.258404    2      1      
iter:  15  06:03:35  -7.05  -4.35  -454.258777    2      1      
iter:  16  06:07:14  -7.32  -4.62  -454.258610    2      1      
iter:  17  06:10:55  -7.42  -4.67  -454.258596    2      1      

Converged after 17 iterations.

Dipole moment: (-59.359368, -37.647867, -0.077181) |e|*Ang

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

Kinetic:       +104.486421
Potential:     -257.353121
External:        +0.000000
XC:            -323.262968
Entropy (-ST):   -1.767834
Local:          +22.754990
--------------------------
Free energy:   -455.142513
Extrapolated:  -454.258596

Fermi level: -6.43538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63886    0.19653
  0   328     -6.42659    0.10623
  0   329     -6.39315    0.08800
  0   330     -6.32507    0.05537

  1   327     -6.56896    0.35191
  1   328     -6.50045    0.29208
  1   329     -6.45863    0.24795
  1   330     -6.42037    0.20558



Forces in eV/Ang:
  0 O    -0.00025   -0.02159    1.18477
  1 Rh    0.00027   -0.01206   -0.94876
  2 Rh    0.00053   -0.00082    1.09789
  3 O    -1.20265    0.00006   -0.63068
  4 O     1.20240    0.00014   -0.63096
  5 O     0.00012   -0.01839   -0.66138
  6 O    -0.00165   -0.01716    0.66851
  7 Rh   -0.00144    0.01163   -0.04422
  8 Rh    0.00317   -0.00183    0.33457
  9 O    -1.00599    0.00830    0.03884
 10 O     1.00806    0.00552    0.04408
 11 O    -0.00532   -0.03070   -0.27505
 12 O     0.00545   -0.01917    0.02147
 13 Rh   -0.02421    0.18122    0.01727
 14 Rh    0.01082    0.01757    0.00224
 15 O     0.01535    0.00263    0.00382
 16 O    -0.02107    0.00592    0.00325
 17 O     0.04541   -0.28811   -0.52324
 18 O    -0.01970    0.01627    0.00780
 19 Rh    0.02191    0.02298    0.13961
 20 Rh   -0.26920   -0.45996   -0.76727
 21 O    -0.10077    0.20747    0.09789
 22 O     0.10116    0.12961    0.15385
 23 O    -0.03134   -0.00820   -0.10166
 24 O    -0.00078   -0.00411    1.20389
 25 Rh    0.00004    0.01215   -0.93378
 26 Rh    0.00053   -0.00019    1.08667
 27 O    -1.23152    0.01414   -0.63465
 28 O     1.23171    0.01409   -0.63489
 29 O    -0.00308    0.01331   -0.69189
 30 O    -0.00055    0.00568    0.74988
 31 Rh    0.00003   -0.01060   -0.02211
 32 Rh    0.00595   -0.05575    0.27011
 33 O    -1.04554    0.00539    0.02226
 34 O     1.04789    0.00640    0.02745
 35 O    -0.00433   -0.02094   -0.32269
 36 O     0.00015    0.02865    0.01726
 37 Rh   -0.00506   -0.00354   -0.00178
 38 Rh    0.00865   -0.00860    0.00822
 39 O    -0.00373   -0.01104   -0.01834
 40 O    -0.01403    0.00066   -0.02055
 41 O     0.00261    0.04572   -0.01058
 42 O    -0.00522    0.00173   -0.01941
 43 Rh    0.40045   -0.03087    0.05273
 44 Rh   -0.35373    0.54939    0.16558
 45 O     1.38688   -0.12150   -2.66379
 46 O    -0.59090   -0.12079   -1.03901
 47 O     0.01298   -0.00321   -0.07035
 48 O    -0.00010    0.02690    1.18061
 49 Rh    0.00290   -0.00213   -0.93941
 50 Rh    0.00023    0.00089    1.09831
 51 O    -1.23183   -0.01428   -0.63363
 52 O     1.23124   -0.01418   -0.63375
 53 O    -0.00115    0.01033   -0.70292
 54 O    -0.00079    0.01245    0.66969
 55 Rh    0.00099   -0.00103   -0.02706
 56 Rh    0.00242    0.04066    0.30904
 57 O    -1.06117   -0.01434    0.03976
 58 O     1.06233   -0.01405    0.04493
 59 O    -0.00339    0.05541   -0.29844
 60 O     0.00611   -0.06844   -0.03332
 61 Rh   -0.01516   -0.07390   -0.03064
 62 Rh    0.00474   -0.02334   -0.01161
 63 O     0.00440    0.01426   -0.00148
 64 O    -0.00421    0.00816    0.00529
 65 O     0.00257    0.02658    0.04041
 66 O     0.00104   -0.00485   -0.00081
 67 Rh    0.02928    0.00112    0.08626
 68 Rh   -0.03450    0.00138    0.00578
 69 O     0.02232    0.03377   -0.08058
 70 O    -0.03116    0.05382   -0.03220
 71 O    -0.00307   -0.01487   -0.05986
 72 N     0.73590    2.45533    1.39671
 73 N    -1.15445   -2.52164    3.18046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.388290    2.331401   22.953485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.732773    3.440636   22.893616    ( 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  06:34:43  -3.65   +inf  -454.269587    3      1      
iter:   2  06:38:35  -4.08  -3.26  -454.345059    3      1      
iter:   3  06:42:27  -4.24  -2.59  -454.282635    3      1      
iter:   4  06:46:17  -4.72  -3.10  -454.266985    3      1      
iter:   5  06:50:07  -5.13  -3.79  -454.266318    2      1      
iter:   6  06:53:59  -5.21  -4.09  -454.265489    2      1      
iter:   7  06:57:49  -5.53  -4.39  -454.265621    2      1      
iter:   8  07:01:39  -5.93  -4.51  -454.265522    2      1      
iter:   9  07:05:29  -6.25  -4.58  -454.265257    2      1      
iter:  10  07:09:20  -6.63  -4.48  -454.265739    2      1      
iter:  11  07:13:12  -6.78  -4.43  -454.265379    2      1      
iter:  12  07:17:04  -6.86  -4.44  -454.265413    2      1      
iter:  13  07:20:51  -6.99  -4.81  -454.265580    2      1      
iter:  14  07:24:32  -7.35  -4.77  -454.265484    2      1      
iter:  15  07:28:14  -7.66  -5.06  -454.265489    2      1      

Converged after 15 iterations.

Dipole moment: (-59.359958, -37.649068, -0.075545) |e|*Ang

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

Kinetic:       +104.693051
Potential:     -257.529853
External:        +0.000000
XC:            -323.302274
Entropy (-ST):   -1.767471
Local:          +22.757322
--------------------------
Free energy:   -455.149225
Extrapolated:  -454.265489

Fermi level: -6.43455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63795    0.19652
  0   328     -6.42591    0.10632
  0   329     -6.39222    0.08794
  0   330     -6.32430    0.05539

  1   327     -6.56825    0.35200
  1   328     -6.49969    0.29214
  1   329     -6.45779    0.24793
  1   330     -6.41968    0.20573



Forces in eV/Ang:
  0 O    -0.00025   -0.02164    1.18501
  1 Rh    0.00028   -0.01248   -0.95123
  2 Rh    0.00053   -0.00088    1.09655
  3 O    -1.20288   -0.00004   -0.63053
  4 O     1.20263    0.00004   -0.63082
  5 O     0.00010   -0.01846   -0.66034
  6 O    -0.00165   -0.01716    0.66532
  7 Rh   -0.00139    0.01106   -0.04411
  8 Rh    0.00318   -0.00189    0.33362
  9 O    -1.00637    0.00821    0.03817
 10 O     1.00841    0.00542    0.04336
 11 O    -0.00537   -0.03073   -0.27521
 12 O     0.00545   -0.01898    0.02252
 13 Rh   -0.02417    0.18096    0.01735
 14 Rh    0.01074    0.01758    0.00248
 15 O     0.01539    0.00245    0.00342
 16 O    -0.02107    0.00571    0.00277
 17 O     0.04289   -0.28553   -0.52760
 18 O    -0.01935    0.01623    0.00747
 19 Rh    0.02174    0.02243    0.13959
 20 Rh   -0.25909   -0.47944   -0.79979
 21 O    -0.09883    0.20503    0.09697
 22 O     0.09929    0.12870    0.15474
 23 O    -0.03061   -0.00821   -0.10427
 24 O    -0.00079   -0.00396    1.20427
 25 Rh    0.00007    0.01252   -0.93625
 26 Rh    0.00052    0.00014    1.08552
 27 O    -1.23175    0.01423   -0.63453
 28 O     1.23194    0.01417   -0.63478
 29 O    -0.00304    0.01341   -0.69093
 30 O    -0.00052    0.00587    0.74648
 31 Rh    0.00004   -0.01016   -0.02196
 32 Rh    0.00587   -0.05506    0.26930
 33 O    -1.04590    0.00545    0.02158
 34 O     1.04824    0.00652    0.02676
 35 O    -0.00428   -0.02064   -0.32290
 36 O     0.00027    0.02920    0.01851
 37 Rh   -0.00550   -0.00587   -0.00238
 38 Rh    0.00861   -0.00816    0.00826
 39 O    -0.00336   -0.01079   -0.01874
 40 O    -0.01417    0.00072   -0.02088
 41 O     0.00282    0.04722   -0.00799
 42 O    -0.00490    0.00207   -0.02006
 43 Rh    0.39143   -0.03079    0.05576
 44 Rh   -0.34855    0.53916    0.16920
 45 O     1.38106   -0.11325   -2.65936
 46 O    -0.58929   -0.12285   -1.03409
 47 O     0.01193   -0.00343   -0.07291
 48 O    -0.00010    0.02680    1.18105
 49 Rh    0.00289   -0.00206   -0.94194
 50 Rh    0.00022    0.00061    1.09716
 51 O    -1.23206   -0.01426   -0.63336
 52 O     1.23146   -0.01416   -0.63347
 53 O    -0.00115    0.01027   -0.70192
 54 O    -0.00078    0.01227    0.66625
 55 Rh    0.00099   -0.00092   -0.02694
 56 Rh    0.00238    0.04016    0.30816
 57 O    -1.06153   -0.01432    0.03906
 58 O     1.06268   -0.01407    0.04424
 59 O    -0.00344    0.05518   -0.29868
 60 O     0.00624   -0.06877   -0.03247
 61 Rh   -0.01520   -0.07329   -0.03097
 62 Rh    0.00475   -0.02375   -0.01137
 63 O     0.00442    0.01420   -0.00178
 64 O    -0.00420    0.00818    0.00489
 65 O     0.00262    0.02631    0.04101
 66 O     0.00121   -0.00493   -0.00112
 67 Rh    0.02900    0.00168    0.08661
 68 Rh   -0.03414    0.00168    0.00864
 69 O     0.02302    0.03295   -0.07858
 70 O    -0.03188    0.05320   -0.03133
 71 O    -0.00313   -0.01492   -0.06343
 72 N     0.67756    2.40074    1.42369
 73 N    -1.06736   -2.43114    3.18519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.391342    2.325492   22.951818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.727123    3.436459   22.895142    ( 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  07:59:25  -3.67   +inf  -454.285900    2      1      
iter:   2  08:03:16  -3.46  -2.89  -455.215440    2      1      
iter:   3  08:07:05  -3.78  -2.08  -454.275586    2      1      
iter:   4  08:10:54  -4.50  -3.57  -454.272568    2      1      
iter:   5  08:14:43  -4.93  -3.80  -454.272939    2      1      
iter:   6  08:18:32  -5.18  -4.02  -454.271755    2      1      
iter:   7  08:22:21  -5.53  -4.36  -454.272172    2      1      
iter:   8  08:26:11  -5.82  -4.17  -454.271728    2      1      
iter:   9  08:30:00  -6.21  -4.56  -454.271858    2      1      
iter:  10  08:33:48  -6.40  -4.74  -454.271757    2      1      
iter:  11  08:37:37  -6.72  -4.72  -454.271816    2      1      
iter:  12  08:41:26  -6.81  -4.74  -454.271953    2      1      
iter:  13  08:45:14  -7.20  -4.73  -454.271805    2      1      
iter:  14  08:48:54  -7.43  -5.03  -454.271838    2      1      

Converged after 14 iterations.

Dipole moment: (-59.360220, -37.650066, -0.073821) |e|*Ang

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

Kinetic:       +104.866106
Potential:     -257.676422
External:        +0.000000
XC:            -323.336383
Entropy (-ST):   -1.767183
Local:          +22.758452
--------------------------
Free energy:   -455.155430
Extrapolated:  -454.271838

Fermi level: -6.43306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63646    0.19652
  0   328     -6.42454    0.10638
  0   329     -6.39064    0.08789
  0   330     -6.32281    0.05539

  1   327     -6.56686    0.35208
  1   328     -6.49813    0.29208
  1   329     -6.45628    0.24791
  1   330     -6.41825    0.20580



Forces in eV/Ang:
  0 O    -0.00024   -0.02166    1.18498
  1 Rh    0.00029   -0.01246   -0.95115
  2 Rh    0.00053   -0.00093    1.09670
  3 O    -1.20305   -0.00002   -0.63053
  4 O     1.20279    0.00006   -0.63083
  5 O     0.00009   -0.01851   -0.66018
  6 O    -0.00164   -0.01718    0.66524
  7 Rh   -0.00134    0.01105   -0.04400
  8 Rh    0.00320   -0.00192    0.33376
  9 O    -1.00634    0.00825    0.03800
 10 O     1.00836    0.00546    0.04314
 11 O    -0.00540   -0.03076   -0.27502
 12 O     0.00540   -0.01894    0.02254
 13 Rh   -0.02412    0.18165    0.01753
 14 Rh    0.01062    0.01757    0.00245
 15 O     0.01547    0.00246    0.00321
 16 O    -0.02112    0.00570    0.00259
 17 O     0.04077   -0.28239   -0.53135
 18 O    -0.01898    0.01614    0.00755
 19 Rh    0.02171    0.02230    0.13821
 20 Rh   -0.24951   -0.50237   -0.83583
 21 O    -0.09778    0.20214    0.09480
 22 O     0.09838    0.12784    0.15434
 23 O    -0.02995   -0.00839   -0.10374
 24 O    -0.00079   -0.00398    1.20419
 25 Rh    0.00009    0.01248   -0.93616
 26 Rh    0.00051    0.00012    1.08564
 27 O    -1.23192    0.01419   -0.63455
 28 O     1.23210    0.01413   -0.63480
 29 O    -0.00303    0.01333   -0.69081
 30 O    -0.00051    0.00582    0.74642
 31 Rh    0.00006   -0.01027   -0.02185
 32 Rh    0.00579   -0.05500    0.26954
 33 O    -1.04586    0.00539    0.02140
 34 O     1.04819    0.00650    0.02655
 35 O    -0.00426   -0.02067   -0.32275
 36 O     0.00048    0.02975    0.01869
 37 Rh   -0.00584   -0.00880   -0.00286
 38 Rh    0.00853   -0.00826    0.00821
 39 O    -0.00300   -0.01071   -0.01888
 40 O    -0.01439    0.00061   -0.02093
 41 O     0.00323    0.04860   -0.00658
 42 O    -0.00445    0.00227   -0.02008
 43 Rh    0.38346   -0.03112    0.05585
 44 Rh   -0.34470    0.53028    0.16596
 45 O     1.37688   -0.10410   -2.66101
 46 O    -0.58822   -0.12435   -1.03090
 47 O     0.01158   -0.00353   -0.07240
 48 O    -0.00010    0.02683    1.18102
 49 Rh    0.00289   -0.00202   -0.94186
 50 Rh    0.00022    0.00068    1.09731
 51 O    -1.23223   -0.01423   -0.63340
 52 O     1.23163   -0.01413   -0.63350
 53 O    -0.00115    0.01034   -0.70175
 54 O    -0.00078    0.01233    0.66617
 55 Rh    0.00100   -0.00082   -0.02680
 56 Rh    0.00235    0.04026    0.30837
 57 O    -1.06153   -0.01429    0.03884
 58 O     1.06269   -0.01407    0.04405
 59 O    -0.00346    0.05524   -0.29852
 60 O     0.00632   -0.06858   -0.03247
 61 Rh   -0.01520   -0.07289   -0.03141
 62 Rh    0.00474   -0.02357   -0.01141
 63 O     0.00452    0.01413   -0.00183
 64 O    -0.00427    0.00816    0.00478
 65 O     0.00258    0.02595    0.04071
 66 O     0.00128   -0.00483   -0.00112
 67 Rh    0.02894    0.00220    0.08542
 68 Rh   -0.03378    0.00244    0.00809
 69 O     0.02271    0.03260   -0.07779
 70 O    -0.03148    0.05253   -0.03174
 71 O    -0.00315   -0.01475   -0.06355
 72 N     0.59699    2.39549    1.46730
 73 N    -0.99916   -2.37118    3.20138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.393394    2.321062   22.950636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.721409    3.432859   22.896630    ( 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  09:18:58  -3.77   +inf  -454.309354    3      1      
iter:   2  09:22:41  -3.21  -2.75  -456.057847    3      1      
iter:   3  09:26:24  -3.52  -1.94  -454.291859    2      1      
iter:   4  09:30:00  -4.21  -3.22  -454.282482    3      1      
iter:   5  09:33:22  -4.76  -3.58  -454.281411    2      1      
iter:   6  09:36:45  -5.01  -3.90  -454.279866    2      1      
iter:   7  09:40:08  -5.45  -4.30  -454.280323    2      1      
iter:   8  09:43:30  -5.71  -4.07  -454.279680    2      1      
iter:   9  09:46:52  -6.10  -4.49  -454.279799    2      1      
iter:  10  09:50:14  -6.43  -4.67  -454.279788    2      1      
iter:  11  09:53:36  -6.71  -4.74  -454.279674    2      1      
iter:  12  09:56:58  -6.95  -4.66  -454.279923    2      1      
iter:  13  10:00:16  -7.11  -4.57  -454.279740    2      1      
iter:  14  10:03:38  -7.35  -4.96  -454.279747    2      1      
iter:  15  10:07:00  -7.67  -4.83  -454.279815    2      1      

Converged after 15 iterations.

Dipole moment: (-59.360529, -37.651218, -0.071688) |e|*Ang

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

Kinetic:       +105.077887
Potential:     -257.853194
External:        +0.000000
XC:            -323.380649
Entropy (-ST):   -1.766926
Local:          +22.759605
--------------------------
Free energy:   -455.163278
Extrapolated:  -454.279815

Fermi level: -6.43099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63453    0.19655
  0   328     -6.42254    0.10642
  0   329     -6.38855    0.08788
  0   330     -6.32071    0.05538

  1   327     -6.56490    0.35215
  1   328     -6.49595    0.29196
  1   329     -6.45417    0.24787
  1   330     -6.41621    0.20583



Forces in eV/Ang:
  0 O    -0.00024   -0.02161    1.18491
  1 Rh    0.00030   -0.01231   -0.95000
  2 Rh    0.00053   -0.00084    1.09754
  3 O    -1.20323    0.00001   -0.63033
  4 O     1.20298    0.00009   -0.63063
  5 O     0.00008   -0.01848   -0.66004
  6 O    -0.00163   -0.01712    0.66575
  7 Rh   -0.00130    0.01124   -0.04348
  8 Rh    0.00321   -0.00172    0.33433
  9 O    -1.00618    0.00828    0.03850
 10 O     1.00818    0.00549    0.04360
 11 O    -0.00541   -0.03069   -0.27477
 12 O     0.00539   -0.01870    0.02241
 13 Rh   -0.02401    0.18179    0.01719
 14 Rh    0.01048    0.01786    0.00194
 15 O     0.01551    0.00249    0.00302
 16 O    -0.02110    0.00570    0.00239
 17 O     0.03874   -0.27959   -0.53356
 18 O    -0.01857    0.01602    0.00768
 19 Rh    0.02153    0.02231    0.13688
 20 Rh   -0.24075   -0.52264   -0.86764
 21 O    -0.09715    0.20010    0.09348
 22 O     0.09765    0.12708    0.15391
 23 O    -0.02968   -0.00851   -0.10288
 24 O    -0.00079   -0.00404    1.20412
 25 Rh    0.00010    0.01248   -0.93501
 26 Rh    0.00050    0.00002    1.08646
 27 O    -1.23210    0.01420   -0.63432
 28 O     1.23228    0.01413   -0.63456
 29 O    -0.00300    0.01326   -0.69069
 30 O    -0.00050    0.00576    0.74693
 31 Rh    0.00006   -0.01031   -0.02131
 32 Rh    0.00572   -0.05515    0.27021
 33 O    -1.04570    0.00537    0.02192
 34 O     1.04802    0.00653    0.02705
 35 O    -0.00425   -0.02075   -0.32250
 36 O     0.00062    0.03004    0.01857
 37 Rh   -0.00605   -0.01087   -0.00371
 38 Rh    0.00844   -0.00854    0.00765
 39 O    -0.00271   -0.01061   -0.01904
 40 O    -0.01449    0.00051   -0.02105
 41 O     0.00353    0.04980   -0.00539
 42 O    -0.00399    0.00248   -0.02002
 43 Rh    0.37476   -0.03111    0.05562
 44 Rh   -0.33932    0.52120    0.16341
 45 O     1.37348   -0.09768   -2.66344
 46 O    -0.58805   -0.12533   -1.03007
 47 O     0.01132   -0.00372   -0.07157
 48 O    -0.00010    0.02683    1.18089
 49 Rh    0.00288   -0.00215   -0.94072
 50 Rh    0.00022    0.00070    1.09808
 51 O    -1.23241   -0.01427   -0.63321
 52 O     1.23181   -0.01417   -0.63331
 53 O    -0.00114    0.01033   -0.70156
 54 O    -0.00077    0.01232    0.66674
 55 Rh    0.00099   -0.00098   -0.02628
 56 Rh    0.00233    0.04033    0.30893
 57 O    -1.06137   -0.01432    0.03933
 58 O     1.06253   -0.01413    0.04456
 59 O    -0.00349    0.05525   -0.29825
 60 O     0.00632   -0.06832   -0.03255
 61 Rh   -0.01519   -0.07257   -0.03216
 62 Rh    0.00472   -0.02352   -0.01178
 63 O     0.00455    0.01402   -0.00192
 64 O    -0.00430    0.00812    0.00467
 65 O     0.00250    0.02560    0.04004
 66 O     0.00134   -0.00476   -0.00102
 67 Rh    0.02876    0.00234    0.08412
 68 Rh   -0.03348    0.00331    0.00795
 69 O     0.02270    0.03237   -0.07737
 70 O    -0.03142    0.05209   -0.03229
 71 O    -0.00319   -0.01467   -0.06324
 72 N     0.53602    2.33205    1.49283
 73 N    -0.96788   -2.30559    3.21632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.395436    2.316568   22.949426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.715803    3.429174   22.898096    ( 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  10:41:30  -3.75   +inf  -454.324234    3      1      
iter:   2  10:44:52  -3.11  -2.70  -456.412481    3      1      
iter:   3  10:48:14  -3.43  -1.91  -454.314854    3      1      
iter:   4  10:51:36  -4.04  -2.94  -454.292665    3      1      
iter:   5  10:54:59  -4.62  -3.41  -454.289197    2      1      
iter:   6  10:58:19  -4.91  -3.83  -454.287435    2      1      
iter:   7  11:01:42  -5.42  -4.30  -454.287794    2      1      
iter:   8  11:05:01  -5.63  -4.07  -454.287059    2      1      
iter:   9  11:08:24  -6.07  -4.48  -454.287174    2      1      
iter:  10  11:11:46  -6.40  -4.55  -454.287163    2      1      
iter:  11  11:15:09  -6.76  -4.74  -454.287098    2      1      
iter:  12  11:18:30  -6.94  -4.72  -454.287252    2      1      
iter:  13  11:21:51  -7.06  -4.71  -454.287039    2      1      
iter:  14  11:25:12  -7.33  -4.92  -454.287164    2      1      
iter:  15  11:28:26  -7.79  -4.99  -454.287087    2      1      

Converged after 15 iterations.

Dipole moment: (-59.360776, -37.652524, -0.069990) |e|*Ang

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

Kinetic:       +105.289051
Potential:     -258.029094
External:        +0.000000
XC:            -323.424048
Entropy (-ST):   -1.767017
Local:          +22.760513
--------------------------
Free energy:   -455.170595
Extrapolated:  -454.287087

Fermi level: -6.42927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63284    0.19655
  0   328     -6.42093    0.10648
  0   329     -6.38681    0.08787
  0   330     -6.31900    0.05539

  1   327     -6.56332    0.35225
  1   328     -6.49415    0.29189
  1   329     -6.45246    0.24787
  1   330     -6.41456    0.20591



Forces in eV/Ang:
  0 O    -0.00023   -0.02162    1.18490
  1 Rh    0.00030   -0.01232   -0.94963
  2 Rh    0.00053   -0.00082    1.09796
  3 O    -1.20329   -0.00000   -0.63047
  4 O     1.20304    0.00008   -0.63077
  5 O     0.00007   -0.01847   -0.66053
  6 O    -0.00162   -0.01710    0.66636
  7 Rh   -0.00126    0.01119   -0.04307
  8 Rh    0.00322   -0.00167    0.33474
  9 O    -1.00639    0.00826    0.03865
 10 O     1.00837    0.00547    0.04372
 11 O    -0.00543   -0.03067   -0.27453
 12 O     0.00540   -0.01857    0.02280
 13 Rh   -0.02392    0.18172    0.01816
 14 Rh    0.01035    0.01800    0.00295
 15 O     0.01558    0.00244    0.00329
 16 O    -0.02112    0.00561    0.00261
 17 O     0.03705   -0.27674   -0.53523
 18 O    -0.01812    0.01589    0.00751
 19 Rh    0.02160    0.02203    0.13847
 20 Rh   -0.23307   -0.54276   -0.90133
 21 O    -0.09636    0.19754    0.09267
 22 O     0.09682    0.12592    0.15442
 23 O    -0.02912   -0.00862   -0.10144
 24 O    -0.00080   -0.00402    1.20413
 25 Rh    0.00012    0.01255   -0.93463
 26 Rh    0.00049    0.00004    1.08691
 27 O    -1.23217    0.01421   -0.63443
 28 O     1.23234    0.01414   -0.63467
 29 O    -0.00298    0.01325   -0.69124
 30 O    -0.00048    0.00576    0.74749
 31 Rh    0.00007   -0.01024   -0.02090
 32 Rh    0.00564   -0.05505    0.27066
 33 O    -1.04591    0.00536    0.02205
 34 O     1.04823    0.00657    0.02716
 35 O    -0.00424   -0.02071   -0.32229
 36 O     0.00074    0.03047    0.01885
 37 Rh   -0.00627   -0.01290   -0.00309
 38 Rh    0.00835   -0.00861    0.00875
 39 O    -0.00240   -0.01049   -0.01871
 40 O    -0.01462    0.00044   -0.02068
 41 O     0.00372    0.05096   -0.00259
 42 O    -0.00359    0.00282   -0.02026
 43 Rh    0.36665   -0.03102    0.05813
 44 Rh   -0.33432    0.51259    0.16196
 45 O     1.36982   -0.09099   -2.66371
 46 O    -0.58751   -0.12631   -1.02758
 47 O     0.01090   -0.00382   -0.07029
 48 O    -0.00010    0.02682    1.18088
 49 Rh    0.00286   -0.00220   -0.94036
 50 Rh    0.00022    0.00065    1.09849
 51 O    -1.23247   -0.01427   -0.63332
 52 O     1.23187   -0.01417   -0.63342
 53 O    -0.00113    0.01030   -0.70204
 54 O    -0.00077    0.01230    0.66731
 55 Rh    0.00099   -0.00102   -0.02585
 56 Rh    0.00231    0.04028    0.30931
 57 O    -1.06156   -0.01430    0.03945
 58 O     1.06273   -0.01414    0.04469
 59 O    -0.00352    0.05520   -0.29799
 60 O     0.00633   -0.06818   -0.03230
 61 Rh   -0.01522   -0.07212   -0.03148
 62 Rh    0.00472   -0.02354   -0.01063
 63 O     0.00460    0.01395   -0.00150
 64 O    -0.00434    0.00812    0.00501
 65 O     0.00237    0.02519    0.04106
 66 O     0.00141   -0.00482   -0.00131
 67 Rh    0.02867    0.00262    0.08629
 68 Rh   -0.03323    0.00412    0.00876
 69 O     0.02224    0.03208   -0.07552
 70 O    -0.03090    0.05170   -0.03133
 71 O    -0.00331   -0.01464   -0.06240
 72 N     0.48951    2.23385    1.50345
 73 N    -0.89360   -2.19942    3.21893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.397731    2.312137   22.948158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.710724    3.425381   22.899743    ( 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  11:53:14  -3.81   +inf  -454.294562    3      1      
iter:   2  11:56:34  -4.32  -3.35  -454.308868    3      1      
iter:   3  11:59:52  -4.66  -3.08  -454.300834    3      1      
iter:   4  12:03:15  -5.08  -3.31  -454.294568    2      1      
iter:   5  12:06:38  -5.40  -4.07  -454.295619    2      1      
iter:   6  12:10:02  -5.42  -3.91  -454.294632    2      1      
iter:   7  12:13:25  -5.66  -4.41  -454.294673    2      1      
iter:   8  12:16:46  -6.04  -4.45  -454.294541    2      1      
iter:   9  12:20:05  -6.37  -4.66  -454.294400    2      1      
iter:  10  12:23:29  -6.78  -4.71  -454.294586    2      1      
iter:  11  12:26:48  -6.83  -4.68  -454.294345    2      1      
iter:  12  12:30:11  -6.91  -4.69  -454.294605    2      1      
iter:  13  12:33:34  -7.23  -4.66  -454.294471    2      1      
iter:  14  12:36:58  -7.47  -4.88  -454.294553    2      1      

Converged after 14 iterations.

Dipole moment: (-59.361052, -37.654023, -0.067578) |e|*Ang

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

Kinetic:       +105.517803
Potential:     -258.220969
External:        +0.000000
XC:            -323.469778
Entropy (-ST):   -1.766682
Local:          +22.761732
--------------------------
Free energy:   -455.177894
Extrapolated:  -454.294553

Fermi level: -6.42754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.63117    0.19657
  0   328     -6.41928    0.10653
  0   329     -6.38500    0.08783
  0   330     -6.31730    0.05540

  1   327     -6.56166    0.35231
  1   328     -6.49244    0.29191
  1   329     -6.45071    0.24785
  1   330     -6.41293    0.20602



Forces in eV/Ang:
  0 O    -0.00023   -0.02176    1.18489
  1 Rh    0.00031   -0.01268   -0.95066
  2 Rh    0.00053   -0.00106    1.09688
  3 O    -1.20305   -0.00009   -0.63056
  4 O     1.20280   -0.00000   -0.63086
  5 O     0.00007   -0.01859   -0.66020
  6 O    -0.00162   -0.01721    0.66520
  7 Rh   -0.00123    0.01071   -0.04412
  8 Rh    0.00322   -0.00204    0.33380
  9 O    -1.00625    0.00821    0.03824
 10 O     1.00820    0.00542    0.04326
 11 O    -0.00547   -0.03085   -0.27507
 12 O     0.00530   -0.01852    0.02233
 13 Rh   -0.02377    0.18113    0.01721
 14 Rh    0.01021    0.01779    0.00217
 15 O     0.01559    0.00234    0.00315
 16 O    -0.02106    0.00550    0.00251
 17 O     0.03505   -0.27432   -0.53725
 18 O    -0.01778    0.01559    0.00763
 19 Rh    0.02144    0.02138    0.13634
 20 Rh   -0.22509   -0.56189   -0.93477
 21 O    -0.09530    0.19510    0.09074
 22 O     0.09564    0.12491    0.15380
 23 O    -0.02848   -0.00883   -0.10171
 24 O    -0.00080   -0.00388    1.20417
 25 Rh    0.00013    0.01265   -0.93566
 26 Rh    0.00048    0.00032    1.08590
 27 O    -1.23192    0.01424   -0.63464
 28 O     1.23209    0.01416   -0.63488
 29 O    -0.00297    0.01337   -0.69088
 30 O    -0.00048    0.00591    0.74630
 31 Rh    0.00007   -0.01012   -0.02193
 32 Rh    0.00557   -0.05450    0.26981
 33 O    -1.04576    0.00535    0.02160
 34 O     1.04807    0.00660    0.02670
 35 O    -0.00422   -0.02048   -0.32290
 36 O     0.00097    0.03075    0.01867
 37 Rh   -0.00640   -0.01469   -0.00445
 38 Rh    0.00823   -0.00824    0.00782
 39 O    -0.00212   -0.01042   -0.01870
 40 O    -0.01472    0.00035   -0.02058
 41 O     0.00415    0.05207   -0.00194
 42 O    -0.00322    0.00316   -0.02003
 43 Rh    0.35832   -0.03084    0.05733
 44 Rh   -0.32949    0.50406    0.15969
 45 O     1.36653   -0.08348   -2.66659
 46 O    -0.58607   -0.12727   -1.02523
 47 O     0.01071   -0.00378   -0.07066
 48 O    -0.00011    0.02682    1.18108
 49 Rh    0.00285   -0.00191   -0.94138
 50 Rh    0.00022    0.00060    1.09760
 51 O    -1.23222   -0.01420   -0.63339
 52 O     1.23163   -0.01410   -0.63348
 53 O    -0.00113    0.01028   -0.70166
 54 O    -0.00077    0.01228    0.66592
 55 Rh    0.00098   -0.00065   -0.02693
 56 Rh    0.00230    0.04019    0.30831
 57 O    -1.06142   -0.01424    0.03905
 58 O     1.06260   -0.01410    0.04431
 59 O    -0.00353    0.05516   -0.29871
 60 O     0.00637   -0.06782   -0.03242
 61 Rh   -0.01518   -0.07117   -0.03289
 62 Rh    0.00469   -0.02364   -0.01142
 63 O     0.00453    0.01400   -0.00149
 64 O    -0.00427    0.00819    0.00500
 65 O     0.00236    0.02484    0.04009
 66 O     0.00147   -0.00475   -0.00108
 67 Rh    0.02842    0.00319    0.08421
 68 Rh   -0.03284    0.00484    0.00800
 69 O     0.02260    0.03177   -0.07535
 70 O    -0.03134    0.05153   -0.03223
 71 O    -0.00327   -0.01462   -0.06353
 72 N     0.44054    2.12464    1.51965
 73 N    -0.81303   -2.06397    3.21815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400439    2.307616   22.946883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.705817    3.421341   22.901720    ( 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  13:10:56  -3.74   +inf  -454.350684    3      1      
iter:   2  13:14:18  -3.03  -2.65  -456.987577    3      1      
iter:   3  13:17:40  -3.37  -1.86  -454.331736    3      1      
iter:   4  13:20:58  -3.99  -2.97  -454.308142    3      1      
iter:   5  13:24:20  -4.57  -3.41  -454.304923    2      1      
iter:   6  13:27:40  -4.88  -3.81  -454.303114    2      1      
iter:   7  13:31:03  -5.36  -4.28  -454.303303    2      1      
iter:   8  13:34:25  -5.62  -4.10  -454.302668    2      1      
iter:   9  13:37:48  -6.05  -4.44  -454.302713    2      1      
iter:  10  13:41:09  -6.41  -4.53  -454.302816    2      1      
iter:  11  13:44:29  -6.64  -4.59  -454.302615    2      1      
iter:  12  13:47:48  -7.08  -4.55  -454.302777    2      1      
iter:  13  13:51:10  -7.06  -4.67  -454.302800    2      1      
iter:  14  13:54:34  -7.22  -4.74  -454.302615    2      1      
iter:  15  13:57:54  -7.43  -4.94  -454.302742    2      1      

Converged after 15 iterations.

Dipole moment: (-59.361181, -37.655298, -0.065107) |e|*Ang

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

Kinetic:       +105.744127
Potential:     -258.409594
External:        +0.000000
XC:            -323.517076
Entropy (-ST):   -1.766524
Local:          +22.763063
--------------------------
Free energy:   -455.186004
Extrapolated:  -454.302742

Fermi level: -6.42538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.62909    0.19659
  0   328     -6.41720    0.10657
  0   329     -6.38279    0.08780
  0   330     -6.31517    0.05541

  1   327     -6.55962    0.35239
  1   328     -6.49021    0.29184
  1   329     -6.44854    0.24784
  1   330     -6.41087    0.20613



Forces in eV/Ang:
  0 O    -0.00022   -0.02159    1.18463
  1 Rh    0.00031   -0.01215   -0.95031
  2 Rh    0.00053   -0.00077    1.09713
  3 O    -1.20324    0.00004   -0.63042
  4 O     1.20299    0.00013   -0.63072
  5 O     0.00006   -0.01847   -0.66030
  6 O    -0.00161   -0.01707    0.66569
  7 Rh   -0.00119    0.01138   -0.04363
  8 Rh    0.00322   -0.00151    0.33423
  9 O    -1.00624    0.00831    0.03839
 10 O     1.00818    0.00553    0.04338
 11 O    -0.00550   -0.03062   -0.27485
 12 O     0.00530   -0.01827    0.02243
 13 Rh   -0.02366    0.18166    0.01757
 14 Rh    0.01007    0.01830    0.00207
 15 O     0.01557    0.00244    0.00278
 16 O    -0.02101    0.00557    0.00214
 17 O     0.03329   -0.27138   -0.53916
 18 O    -0.01731    0.01560    0.00803
 19 Rh    0.02143    0.02165    0.13560
 20 Rh   -0.21747   -0.58154   -0.97077
 21 O    -0.09433    0.19239    0.08922
 22 O     0.09481    0.12413    0.15363
 23 O    -0.02763   -0.00877   -0.09980
 24 O    -0.00080   -0.00412    1.20381
 25 Rh    0.00015    0.01251   -0.93533
 26 Rh    0.00047   -0.00008    1.08605
 27 O    -1.23210    0.01420   -0.63433
 28 O     1.23226    0.01412   -0.63457
 29 O    -0.00294    0.01313   -0.69100
 30 O    -0.00046    0.00568    0.74686
 31 Rh    0.00008   -0.01038   -0.02147
 32 Rh    0.00548   -0.05517    0.27027
 33 O    -1.04575    0.00528    0.02180
 34 O     1.04805    0.00658    0.02688
 35 O    -0.00421   -0.02082   -0.32263
 36 O     0.00113    0.03079    0.01887
 37 Rh   -0.00657   -0.01690   -0.00443
 38 Rh    0.00817   -0.00896    0.00777
 39 O    -0.00194   -0.01032   -0.01903
 40 O    -0.01473    0.00023   -0.02085
 41 O     0.00416    0.05281   -0.00080
 42 O    -0.00275    0.00329   -0.01989
 43 Rh    0.34999   -0.03113    0.05740
 44 Rh   -0.32379    0.49603    0.15617
 45 O     1.36221   -0.07465   -2.66700
 46 O    -0.58346   -0.12851   -1.02007
 47 O     0.01051   -0.00413   -0.06880
 48 O    -0.00011    0.02687    1.18054
 49 Rh    0.00284   -0.00230   -0.94104
 50 Rh    0.00022    0.00073    1.09762
 51 O    -1.23240   -0.01429   -0.63331
 52 O     1.23180   -0.01419   -0.63339
 53 O    -0.00113    0.01032   -0.70169
 54 O    -0.00076    0.01235    0.66672
 55 Rh    0.00098   -0.00110   -0.02643
 56 Rh    0.00228    0.04047    0.30869
 57 O    -1.06141   -0.01429    0.03913
 58 O     1.06260   -0.01418    0.04441
 59 O    -0.00355    0.05526   -0.29832
 60 O     0.00640   -0.06747   -0.03221
 61 Rh   -0.01522   -0.07106   -0.03281
 62 Rh    0.00468   -0.02336   -0.01131
 63 O     0.00460    0.01382   -0.00173
 64 O    -0.00432    0.00810    0.00467
 65 O     0.00228    0.02446    0.03959
 66 O     0.00151   -0.00472   -0.00095
 67 Rh    0.02818    0.00324    0.08381
 68 Rh   -0.03249    0.00558    0.00838
 69 O     0.02204    0.03127   -0.07442
 70 O    -0.03060    0.05071   -0.03235
 71 O    -0.00332   -0.01447   -0.06211
 72 N     0.35780    2.01915    1.56323
 73 N    -0.75680   -1.93301    3.23238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.403213    2.302890   22.945965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.700890    3.416925   22.904023    ( 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  14:35:13  -3.71   +inf  -454.356924    3      1      
iter:   2  14:38:54  -3.05  -2.67  -456.825544    3      1      
iter:   3  14:42:35  -3.37  -1.87  -454.340909    3      1      
iter:   4  14:46:16  -3.96  -2.96  -454.318088    3      1      
iter:   5  14:49:56  -4.54  -3.40  -454.314673    2      1      
iter:   6  14:53:35  -4.84  -3.80  -454.312764    2      1      
iter:   7  14:57:15  -5.32  -4.29  -454.313093    2      1      
iter:   8  15:00:56  -5.57  -4.03  -454.312344    2      1      
iter:   9  15:04:36  -6.07  -4.42  -454.312503    2      1      
iter:  10  15:08:16  -6.38  -4.50  -454.312478    2      1      
iter:  11  15:11:57  -6.61  -4.70  -454.312384    2      1      
iter:  12  15:15:36  -6.77  -4.71  -454.312524    2      1      
iter:  13  15:19:17  -7.04  -4.68  -454.312359    2      1      
iter:  14  15:22:58  -7.44  -5.07  -454.312425    2      1      

Converged after 14 iterations.

Dipole moment: (-59.361274, -37.657273, -0.062404) |e|*Ang

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

Kinetic:       +105.981338
Potential:     -258.608554
External:        +0.000000
XC:            -323.566545
Entropy (-ST):   -1.766498
Local:          +22.764584
--------------------------
Free energy:   -455.195674
Extrapolated:  -454.312425

Fermi level: -6.42295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.62673    0.19660
  0   328     -6.41486    0.10661
  0   329     -6.38034    0.08779
  0   330     -6.31275    0.05541

  1   327     -6.55730    0.35247
  1   328     -6.48775    0.29180
  1   329     -6.44611    0.24783
  1   330     -6.40851    0.20620



Forces in eV/Ang:
  0 O    -0.00021   -0.02169    1.18441
  1 Rh    0.00032   -0.01241   -0.95016
  2 Rh    0.00053   -0.00090    1.09751
  3 O    -1.20324   -0.00003   -0.63049
  4 O     1.20299    0.00005   -0.63079
  5 O     0.00006   -0.01854   -0.66043
  6 O    -0.00160   -0.01712    0.66595
  7 Rh   -0.00115    0.01097   -0.04375
  8 Rh    0.00323   -0.00175    0.33413
  9 O    -1.00635    0.00823    0.03838
 10 O     1.00826    0.00546    0.04334
 11 O    -0.00553   -0.03076   -0.27465
 12 O     0.00526   -0.01830    0.02249
 13 Rh   -0.02359    0.18095    0.01824
 14 Rh    0.00995    0.01816    0.00265
 15 O     0.01555    0.00231    0.00282
 16 O    -0.02092    0.00542    0.00216
 17 O     0.03126   -0.26821   -0.54002
 18 O    -0.01679    0.01537    0.00807
 19 Rh    0.02161    0.02116    0.13589
 20 Rh   -0.21001   -0.60221   -1.00693
 21 O    -0.09332    0.18932    0.08782
 22 O     0.09382    0.12296    0.15369
 23 O    -0.02654   -0.00904   -0.09831
 24 O    -0.00081   -0.00396    1.20368
 25 Rh    0.00016    0.01267   -0.93518
 26 Rh    0.00046    0.00016    1.08650
 27 O    -1.23211    0.01423   -0.63448
 28 O     1.23226    0.01415   -0.63472
 29 O    -0.00292    0.01323   -0.69120
 30 O    -0.00044    0.00580    0.74699
 31 Rh    0.00009   -0.01022   -0.02159
 32 Rh    0.00539   -0.05470    0.27019
 33 O    -1.04588    0.00529    0.02176
 34 O     1.04817    0.00664    0.02682
 35 O    -0.00420   -0.02057   -0.32250
 36 O     0.00135    0.03127    0.01893
 37 Rh   -0.00674   -0.01873   -0.00388
 38 Rh    0.00809   -0.00867    0.00829
 39 O    -0.00168   -0.01018   -0.01889
 40 O    -0.01478    0.00016   -0.02067
 41 O     0.00423    0.05352    0.00090
 42 O    -0.00226    0.00378   -0.02001
 43 Rh    0.34126   -0.03111    0.05825
 44 Rh   -0.31758    0.48816    0.15220
 45 O     1.35657   -0.06531   -2.66490
 46 O    -0.58004   -0.12970   -1.01380
 47 O     0.01024   -0.00414   -0.06754
 48 O    -0.00011    0.02681    1.18051
 49 Rh    0.00282   -0.00218   -0.94091
 50 Rh    0.00022    0.00062    1.09812
 51 O    -1.23239   -0.01424   -0.63333
 52 O     1.23180   -0.01415   -0.63340
 53 O    -0.00112    0.01027   -0.70182
 54 O    -0.00076    0.01228    0.66677
 55 Rh    0.00097   -0.00087   -0.02659
 56 Rh    0.00227    0.04034    0.30852
 57 O    -1.06150   -0.01423    0.03913
 58 O     1.06270   -0.01416    0.04443
 59 O    -0.00359    0.05517   -0.29814
 60 O     0.00644   -0.06721   -0.03210
 61 Rh   -0.01525   -0.07014   -0.03263
 62 Rh    0.00468   -0.02344   -0.01075
 63 O     0.00456    0.01383   -0.00154
 64 O    -0.00425    0.00817    0.00477
 65 O     0.00217    0.02403    0.04000
 66 O     0.00160   -0.00483   -0.00100
 67 Rh    0.02802    0.00373    0.08455
 68 Rh   -0.03224    0.00646    0.00853
 69 O     0.02158    0.03071   -0.07274
 70 O    -0.03008    0.05013   -0.03181
 71 O    -0.00338   -0.01440   -0.06142
 72 N     0.26526    1.92352    1.60795
 73 N    -0.74303   -1.82411    3.26285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.406023    2.298116   22.945625    ( 0.0000,  0.0000,  0.0000)
  73 N      3.695308    3.412131   22.906916    ( 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  15:59:32  -3.66   +inf  -454.347219    3      1      
iter:   2  16:03:11  -3.30  -2.80  -455.679451    3      1      
iter:   3  16:06:50  -3.59  -2.01  -454.339538    3      1      
iter:   4  16:10:28  -4.24  -3.13  -454.329285    3      1      
iter:   5  16:14:08  -4.79  -3.54  -454.327562    2      1      
iter:   6  16:17:47  -4.92  -3.84  -454.325455    2      1      
iter:   7  16:21:26  -5.34  -4.09  -454.326379    2      1      
iter:   8  16:25:04  -5.62  -3.96  -454.325551    2      1      
iter:   9  16:28:44  -6.04  -4.45  -454.325656    2      1      
iter:  10  16:32:24  -6.36  -4.62  -454.325650    2      1      
iter:  11  16:36:04  -6.68  -4.64  -454.325535    2      1      
iter:  12  16:39:42  -6.81  -4.62  -454.325811    2      1      
iter:  13  16:43:21  -6.91  -4.62  -454.325872    2      1      
iter:  14  16:47:02  -7.03  -4.27  -454.325482    2      1      
iter:  15  16:50:41  -7.47  -4.60  -454.325651    2      1      

Converged after 15 iterations.

Dipole moment: (-59.361585, -37.659087, -0.059323) |e|*Ang

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

Kinetic:       +106.272689
Potential:     -258.856792
External:        +0.000000
XC:            -323.624638
Entropy (-ST):   -1.766341
Local:          +22.766260
--------------------------
Free energy:   -455.208821
Extrapolated:  -454.325651

Fermi level: -6.42012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.62411    0.19665
  0   328     -6.41205    0.10663
  0   329     -6.37750    0.08779
  0   330     -6.30992    0.05542

  1   327     -6.55458    0.35256
  1   328     -6.48482    0.29171
  1   329     -6.44323    0.24779
  1   330     -6.40574    0.20627



Forces in eV/Ang:
  0 O    -0.00021   -0.02167    1.18497
  1 Rh    0.00032   -0.01217   -0.94978
  2 Rh    0.00053   -0.00084    1.09727
  3 O    -1.20321    0.00001   -0.63060
  4 O     1.20296    0.00009   -0.63090
  5 O     0.00005   -0.01854   -0.66043
  6 O    -0.00159   -0.01707    0.66606
  7 Rh   -0.00111    0.01124   -0.04310
  8 Rh    0.00322   -0.00161    0.33486
  9 O    -1.00634    0.00831    0.03866
 10 O     1.00823    0.00554    0.04357
 11 O    -0.00556   -0.03069   -0.27479
 12 O     0.00522   -0.01799    0.02229
 13 Rh   -0.02342    0.18010    0.01785
 14 Rh    0.00978    0.01848    0.00232
 15 O     0.01560    0.00233    0.00270
 16 O    -0.02086    0.00540    0.00201
 17 O     0.02892   -0.26454   -0.54003
 18 O    -0.01617    0.01517    0.00799
 19 Rh    0.02140    0.02088    0.13539
 20 Rh   -0.20080   -0.62177   -1.04135
 21 O    -0.09227    0.18660    0.08663
 22 O     0.09268    0.12197    0.15375
 23 O    -0.02567   -0.00913   -0.09766
 24 O    -0.00081   -0.00409    1.20413
 25 Rh    0.00018    0.01254   -0.93482
 26 Rh    0.00045   -0.00001    1.08621
 27 O    -1.23207    0.01421   -0.63455
 28 O     1.23222    0.01412   -0.63478
 29 O    -0.00288    0.01315   -0.69117
 30 O    -0.00043    0.00569    0.74722
 31 Rh    0.00008   -0.01037   -0.02090
 32 Rh    0.00529   -0.05497    0.27105
 33 O    -1.04587    0.00523    0.02209
 34 O     1.04815    0.00664    0.02712
 35 O    -0.00419   -0.02071   -0.32258
 36 O     0.00156    0.03131    0.01873
 37 Rh   -0.00680   -0.02052   -0.00443
 38 Rh    0.00794   -0.00898    0.00795
 39 O    -0.00136   -0.01011   -0.01885
 40 O    -0.01481    0.00002   -0.02060
 41 O     0.00442    0.05409    0.00288
 42 O    -0.00172    0.00410   -0.02006
 43 Rh    0.33054   -0.03094    0.05897
 44 Rh   -0.30980    0.47749    0.14998
 45 O     1.34884   -0.05701   -2.66087
 46 O    -0.57523   -0.13110   -1.00600
 47 O     0.00991   -0.00425   -0.06700
 48 O    -0.00011    0.02690    1.18090
 49 Rh    0.00279   -0.00227   -0.94050
 50 Rh    0.00022    0.00073    1.09779
 51 O    -1.23236   -0.01425   -0.63349
 52 O     1.23177   -0.01417   -0.63356
 53 O    -0.00112    0.01028   -0.70168
 54 O    -0.00076    0.01234    0.66704
 55 Rh    0.00096   -0.00101   -0.02587
 56 Rh    0.00227    0.04062    0.30908
 57 O    -1.06147   -0.01426    0.03940
 58 O     1.06268   -0.01422    0.04472
 59 O    -0.00362    0.05525   -0.29828
 60 O     0.00643   -0.06665   -0.03195
 61 Rh   -0.01525   -0.06926   -0.03328
 62 Rh    0.00465   -0.02336   -0.01084
 63 O     0.00461    0.01373   -0.00149
 64 O    -0.00430    0.00815    0.00476
 65 O     0.00211    0.02356    0.03985
 66 O     0.00170   -0.00482   -0.00115
 67 Rh    0.02757    0.00394    0.08452
 68 Rh   -0.03173    0.00758    0.00942
 69 O     0.02156    0.03010   -0.07108
 70 O    -0.03002    0.04963   -0.03146
 71 O    -0.00342   -0.01440   -0.06166
 72 N     0.19892    1.77981    1.63124
 73 N    -0.68082   -1.62995    3.26062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.409126    2.293384   22.945669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.690016    3.406899   22.911163    ( 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  17:31:01  -3.60   +inf  -454.356208    3      1      
iter:   2  17:34:40  -3.45  -2.89  -455.173948    3      1      
iter:   3  17:38:18  -3.73  -2.12  -454.360422    3      1      
iter:   4  17:41:56  -4.29  -3.03  -454.347234    3      1      
iter:   5  17:45:37  -4.88  -3.54  -454.345559    2      1      
iter:   6  17:49:17  -4.96  -3.79  -454.343331    2      1      
iter:   7  17:52:57  -5.25  -3.99  -454.344201    2      1      
iter:   8  17:56:37  -5.60  -4.02  -454.343531    2      1      
iter:   9  18:00:16  -6.11  -4.46  -454.343636    2      1      
iter:  10  18:03:54  -6.31  -4.46  -454.343487    2      1      
iter:  11  18:07:32  -6.56  -4.31  -454.343562    2      1      
iter:  12  18:11:12  -6.60  -4.51  -454.343692    2      1      
iter:  13  18:14:43  -6.72  -4.73  -454.343578    2      1      
iter:  14  18:18:28  -7.15  -4.97  -454.343678    2      1      
iter:  15  18:22:10  -7.54  -4.83  -454.343511    2      1      

Converged after 15 iterations.

Dipole moment: (-59.361722, -37.661655, -0.055311) |e|*Ang

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

Kinetic:       +106.572321
Potential:     -259.113223
External:        +0.000000
XC:            -323.687138
Entropy (-ST):   -1.766488
Local:          +22.767773
--------------------------
Free energy:   -455.226755
Extrapolated:  -454.343511

Fermi level: -6.41659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.62071    0.19668
  0   328     -6.40852    0.10663
  0   329     -6.37397    0.08779
  0   330     -6.30640    0.05542

  1   327     -6.55117    0.35264
  1   328     -6.48126    0.29168
  1   329     -6.43973    0.24782
  1   330     -6.40230    0.20638



Forces in eV/Ang:
  0 O    -0.00020   -0.02172    1.18474
  1 Rh    0.00033   -0.01208   -0.94994
  2 Rh    0.00052   -0.00077    1.09752
  3 O    -1.20320    0.00002   -0.63078
  4 O     1.20295    0.00010   -0.63107
  5 O     0.00005   -0.01852   -0.66060
  6 O    -0.00157   -0.01706    0.66606
  7 Rh   -0.00108    0.01126   -0.04339
  8 Rh    0.00319   -0.00149    0.33456
  9 O    -1.00654    0.00825    0.03869
 10 O     1.00841    0.00551    0.04356
 11 O    -0.00559   -0.03066   -0.27464
 12 O     0.00516   -0.01796    0.02221
 13 Rh   -0.02330    0.17851    0.01923
 14 Rh    0.00963    0.01880    0.00335
 15 O     0.01562    0.00226    0.00308
 16 O    -0.02074    0.00527    0.00232
 17 O     0.02646   -0.26005   -0.53713
 18 O    -0.01539    0.01497    0.00807
 19 Rh    0.02142    0.02066    0.13601
 20 Rh   -0.19171   -0.64023   -1.07685
 21 O    -0.09131    0.18374    0.08546
 22 O     0.09160    0.12094    0.15355
 23 O    -0.02476   -0.00933   -0.09610
 24 O    -0.00081   -0.00406    1.20391
 25 Rh    0.00019    0.01260   -0.93497
 26 Rh    0.00044   -0.00004    1.08648
 27 O    -1.23207    0.01422   -0.63468
 28 O     1.23221    0.01413   -0.63491
 29 O    -0.00284    0.01317   -0.69139
 30 O    -0.00041    0.00567    0.74718
 31 Rh    0.00008   -0.01027   -0.02122
 32 Rh    0.00519   -0.05504    0.27084
 33 O    -1.04610    0.00523    0.02216
 34 O     1.04837    0.00668    0.02717
 35 O    -0.00419   -0.02071   -0.32248
 36 O     0.00181    0.03153    0.01856
 37 Rh   -0.00681   -0.02164   -0.00274
 38 Rh    0.00782   -0.00913    0.00899
 39 O    -0.00112   -0.01000   -0.01824
 40 O    -0.01471   -0.00007   -0.02003
 41 O     0.00457    0.05400    0.00560
 42 O    -0.00097    0.00444   -0.01999
 43 Rh    0.31850   -0.03078    0.05982
 44 Rh   -0.30078    0.46698    0.14464
 45 O     1.34042   -0.04717   -2.65651
 46 O    -0.56853   -0.13162   -0.99490
 47 O     0.01023   -0.00435   -0.06599
 48 O    -0.00012    0.02691    1.18070
 49 Rh    0.00276   -0.00240   -0.94066
 50 Rh    0.00022    0.00069    1.09799
 51 O    -1.23234   -0.01427   -0.63365
 52 O     1.23175   -0.01419   -0.63371
 53 O    -0.00111    0.01020   -0.70183
 54 O    -0.00075    0.01234    0.66702
 55 Rh    0.00093   -0.00114   -0.02616
 56 Rh    0.00229    0.04072    0.30857
 57 O    -1.06163   -0.01421    0.03945
 58 O     1.06287   -0.01422    0.04478
 59 O    -0.00367    0.05521   -0.29807
 60 O     0.00644   -0.06586   -0.03183
 61 Rh   -0.01524   -0.06846   -0.03211
 62 Rh    0.00465   -0.02343   -0.00979
 63 O     0.00458    0.01369   -0.00090
 64 O    -0.00429    0.00819    0.00522
 65 O     0.00199    0.02299    0.04068
 66 O     0.00180   -0.00487   -0.00129
 67 Rh    0.02739    0.00407    0.08569
 68 Rh   -0.03140    0.00875    0.00972
 69 O     0.02085    0.02920   -0.06907
 70 O    -0.02927    0.04852   -0.03078
 71 O    -0.00345   -0.01425   -0.06118
 72 N     0.14238    1.57355    1.64651
 73 N    -0.60057   -1.39848    3.23693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.412979    2.287153   22.946193    ( 0.0000,  0.0000,  0.0000)
  73 N      3.684708    3.399953   22.917482    ( 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  19:02:24  -3.43   +inf  -454.369175    3      1      
iter:   2  19:06:09  -4.04  -3.36  -454.425183    3      1      
iter:   3  19:09:57  -4.35  -2.77  -454.375835    3      1      
iter:   4  19:13:42  -4.71  -3.11  -454.370812    3      1      
iter:   5  19:17:28  -5.06  -3.66  -454.370987    3      1      
iter:   6  19:21:12  -4.99  -3.70  -454.368897    3      1      
iter:   7  19:24:56  -5.24  -4.14  -454.369015    2      1      
iter:   8  19:28:40  -5.61  -4.21  -454.368571    2      1      
iter:   9  19:32:24  -6.17  -4.42  -454.368743    2      1      
iter:  10  19:36:08  -6.24  -4.51  -454.368513    2      1      
iter:  11  19:39:52  -6.22  -4.38  -454.368524    2      1      
iter:  12  19:43:38  -6.59  -4.33  -454.368861    2      1      
iter:  13  19:47:25  -6.96  -4.59  -454.368627    2      1      
iter:  14  19:51:12  -7.16  -4.83  -454.368782    2      1      
iter:  15  19:54:55  -7.38  -4.81  -454.368654    2      1      
iter:  16  19:58:37  -7.74  -5.22  -454.368630    2      1      

Converged after 16 iterations.

Dipole moment: (-59.361891, -37.665107, -0.050127) |e|*Ang

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

Kinetic:       +106.888560
Potential:     -259.391493
External:        +0.000000
XC:            -323.751235
Entropy (-ST):   -1.766348
Local:          +22.768712
--------------------------
Free energy:   -455.251804
Extrapolated:  -454.368630

Fermi level: -6.41219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.61658    0.19674
  0   328     -6.40407    0.10661
  0   329     -6.36954    0.08777
  0   330     -6.30201    0.05542

  1   327     -6.54686    0.35271
  1   328     -6.47683    0.29165
  1   329     -6.43532    0.24781
  1   330     -6.39800    0.20648



Forces in eV/Ang:
  0 O    -0.00019   -0.02176    1.18451
  1 Rh    0.00033   -0.01217   -0.95001
  2 Rh    0.00052   -0.00087    1.09749
  3 O    -1.20313    0.00000   -0.63075
  4 O     1.20289    0.00009   -0.63104
  5 O     0.00005   -0.01856   -0.66051
  6 O    -0.00155   -0.01708    0.66564
  7 Rh   -0.00105    0.01097   -0.04379
  8 Rh    0.00315   -0.00176    0.33414
  9 O    -1.00646    0.00824    0.03851
 10 O     1.00830    0.00552    0.04332
 11 O    -0.00564   -0.03075   -0.27476
 12 O     0.00506   -0.01801    0.02136
 13 Rh   -0.02308    0.17574    0.01915
 14 Rh    0.00940    0.01883    0.00283
 15 O     0.01555    0.00215    0.00312
 16 O    -0.02051    0.00511    0.00237
 17 O     0.02359   -0.25427   -0.53324
 18 O    -0.01460    0.01465    0.00813
 19 Rh    0.02108    0.01977    0.13419
 20 Rh   -0.18075   -0.65950   -1.11738
 21 O    -0.09016    0.18018    0.08297
 22 O     0.09050    0.11959    0.15185
 23 O    -0.02396   -0.00969   -0.09425
 24 O    -0.00080   -0.00404    1.20370
 25 Rh    0.00021    0.01264   -0.93510
 26 Rh    0.00043    0.00010    1.08647
 27 O    -1.23199    0.01423   -0.63469
 28 O     1.23212    0.01414   -0.63491
 29 O    -0.00280    0.01324   -0.69130
 30 O    -0.00040    0.00568    0.74672
 31 Rh    0.00006   -0.01018   -0.02162
 32 Rh    0.00507   -0.05473    0.27058
 33 O    -1.04602    0.00520    0.02196
 34 O     1.04829    0.00673    0.02695
 35 O    -0.00419   -0.02059   -0.32260
 36 O     0.00213    0.03166    0.01786
 37 Rh   -0.00669   -0.02278   -0.00220
 38 Rh    0.00764   -0.00890    0.00829
 39 O    -0.00087   -0.00986   -0.01777
 40 O    -0.01457   -0.00020   -0.01956
 41 O     0.00500    0.05324    0.00713
 42 O    -0.00009    0.00486   -0.01985
 43 Rh    0.30370   -0.03065    0.05876
 44 Rh   -0.29013    0.45484    0.13712
 45 O     1.32578   -0.03508   -2.64557
 46 O    -0.55699   -0.13162   -0.97876
 47 O     0.01096   -0.00427   -0.06484
 48 O    -0.00012    0.02691    1.18054
 49 Rh    0.00272   -0.00232   -0.94071
 50 Rh    0.00022    0.00064    1.09807
 51 O    -1.23228   -0.01426   -0.63360
 52 O     1.23170   -0.01417   -0.63365
 53 O    -0.00110    0.01012   -0.70161
 54 O    -0.00075    0.01235    0.66648
 55 Rh    0.00090   -0.00097   -0.02654
 56 Rh    0.00230    0.04087    0.30789
 57 O    -1.06153   -0.01419    0.03931
 58 O     1.06279   -0.01425    0.04466
 59 O    -0.00372    0.05517   -0.29818
 60 O     0.00645   -0.06471   -0.03192
 61 Rh   -0.01510   -0.06684   -0.03230
 62 Rh    0.00462   -0.02357   -0.01021
 63 O     0.00451    0.01366   -0.00058
 64 O    -0.00425    0.00827    0.00544
 65 O     0.00189    0.02224    0.04038
 66 O     0.00189   -0.00485   -0.00122
 67 Rh    0.02707    0.00481    0.08425
 68 Rh   -0.03084    0.01015    0.00877
 69 O     0.02009    0.02817   -0.06822
 70 O    -0.02846    0.04710   -0.03160
 71 O    -0.00343   -0.01411   -0.06104
 72 N     0.08394    1.34418    1.65044
 73 N    -0.52220   -1.22624    3.24267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.417068    2.279829   22.947243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.679204    3.391661   22.926526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:37:53  -3.27   +inf  -454.417440    3      1      
iter:   2  20:41:37  -3.38  -2.88  -455.322760    3      1      
iter:   3  20:45:22  -3.73  -2.09  -454.413601    3      1      
iter:   4  20:49:06  -4.32  -3.20  -454.406600    3      1      
iter:   5  20:52:51  -4.79  -3.53  -454.405271    3      1      
iter:   6  20:56:35  -4.76  -3.76  -454.402363    3      1      
iter:   7  21:00:19  -5.08  -3.88  -454.403536    2      1      
iter:   8  21:04:01  -5.43  -3.91  -454.402674    2      1      
iter:   9  21:07:44  -5.90  -4.30  -454.402874    2      1      
iter:  10  21:11:27  -6.04  -4.27  -454.402617    2      1      
iter:  11  21:15:09  -6.26  -4.14  -454.402747    2      1      
iter:  12  21:18:52  -6.35  -4.37  -454.402833    2      1      
iter:  13  21:22:35  -6.39  -4.63  -454.403138    2      1      
iter:  14  21:26:19  -6.89  -4.37  -454.402608    2      1      
iter:  15  21:30:04  -7.19  -4.43  -454.402802    2      1      
iter:  16  21:33:47  -7.22  -4.91  -454.402719    2      1      
iter:  17  21:37:28  -7.65  -4.74  -454.402802    2      1      

Converged after 17 iterations.

Dipole moment: (-59.362254, -37.669191, -0.044367) |e|*Ang

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

Kinetic:       +107.155942
Potential:     -259.637179
External:        +0.000000
XC:            -323.807845
Entropy (-ST):   -1.766148
Local:          +22.769355
--------------------------
Free energy:   -455.285876
Extrapolated:  -454.402802

Fermi level: -6.40687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.61169    0.19684
  0   328     -6.39866    0.10655
  0   329     -6.36423    0.08777
  0   330     -6.29666    0.05541

  1   327     -6.54166    0.35279
  1   328     -6.47137    0.29150
  1   329     -6.42995    0.24775
  1   330     -6.39273    0.20653



Forces in eV/Ang:
  0 O    -0.00019   -0.02182    1.18448
  1 Rh    0.00033   -0.01205   -0.94866
  2 Rh    0.00051   -0.00091    1.09831
  3 O    -1.20333   -0.00001   -0.63069
  4 O     1.20310    0.00008   -0.63097
  5 O     0.00005   -0.01858   -0.66030
  6 O    -0.00152   -0.01708    0.66655
  7 Rh   -0.00101    0.01100   -0.04315
  8 Rh    0.00309   -0.00183    0.33500
  9 O    -1.00636    0.00822    0.03884
 10 O     1.00817    0.00553    0.04360
 11 O    -0.00569   -0.03080   -0.27461
 12 O     0.00505   -0.01787    0.02088
 13 Rh   -0.02283    0.17253    0.01857
 14 Rh    0.00917    0.01905    0.00251
 15 O     0.01553    0.00210    0.00249
 16 O    -0.02028    0.00498    0.00166
 17 O     0.02040   -0.24739   -0.53058
 18 O    -0.01345    0.01420    0.00818
 19 Rh    0.02096    0.01968    0.13237
 20 Rh   -0.16927   -0.67457   -1.15508
 21 O    -0.08852    0.17565    0.08118
 22 O     0.08894    0.11808    0.15124
 23 O    -0.02195   -0.00991   -0.09178
 24 O    -0.00080   -0.00403    1.20362
 25 Rh    0.00023    0.01253   -0.93377
 26 Rh    0.00041    0.00007    1.08726
 27 O    -1.23219    0.01422   -0.63463
 28 O     1.23231    0.01412   -0.63484
 29 O    -0.00273    0.01327   -0.69107
 30 O    -0.00037    0.00566    0.74768
 31 Rh    0.00006   -0.01030   -0.02100
 32 Rh    0.00492   -0.05490    0.27147
 33 O    -1.04597    0.00515    0.02234
 34 O     1.04821    0.00674    0.02729
 35 O    -0.00418   -0.02061   -0.32243
 36 O     0.00243    0.03150    0.01738
 37 Rh   -0.00647   -0.02407   -0.00220
 38 Rh    0.00747   -0.00916    0.00775
 39 O    -0.00046   -0.00978   -0.01801
 40 O    -0.01445   -0.00040   -0.01984
 41 O     0.00467    0.05170    0.00755
 42 O     0.00090    0.00552   -0.02007
 43 Rh    0.28549   -0.03098    0.05856
 44 Rh   -0.27489    0.43732    0.13421
 45 O     1.30102   -0.01821   -2.61510
 46 O    -0.54019   -0.13094   -0.95489
 47 O     0.01101   -0.00453   -0.06287
 48 O    -0.00013    0.02695    1.18054
 49 Rh    0.00267   -0.00231   -0.93932
 50 Rh    0.00022    0.00072    1.09888
 51 O    -1.23247   -0.01423   -0.63357
 52 O     1.23189   -0.01415   -0.63361
 53 O    -0.00108    0.01005   -0.70127
 54 O    -0.00075    0.01237    0.66743
 55 Rh    0.00086   -0.00090   -0.02591
 56 Rh    0.00232    0.04133    0.30822
 57 O    -1.06139   -0.01412    0.03964
 58 O     1.06267   -0.01424    0.04501
 59 O    -0.00378    0.05525   -0.29798
 60 O     0.00637   -0.06338   -0.03174
 61 Rh   -0.01489   -0.06495   -0.03284
 62 Rh    0.00462   -0.02336   -0.01046
 63 O     0.00448    0.01359   -0.00098
 64 O    -0.00422    0.00836    0.00491
 65 O     0.00169    0.02140    0.03965
 66 O     0.00200   -0.00489   -0.00161
 67 Rh    0.02640    0.00517    0.08331
 68 Rh   -0.03019    0.01190    0.01004
 69 O     0.01892    0.02622   -0.06526
 70 O    -0.02709    0.04511   -0.03100
 71 O    -0.00341   -0.01391   -0.05993
 72 N    -0.02702    1.15096    1.64491
 73 N    -0.41859   -0.99094    3.18804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.420032    2.271161   22.949066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.673281    3.380486   22.939528    ( 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  22:12:51  -3.06   +inf  -454.472462    3      1      
iter:   2  22:16:36  -3.28  -2.83  -455.321354    3      1      
iter:   3  22:20:20  -3.58  -2.12  -454.496855    3      1      
iter:   4  22:24:05  -4.04  -2.79  -454.458040    3      1      
iter:   5  22:27:49  -4.61  -3.36  -454.454874    3      1      
iter:   6  22:31:32  -4.60  -3.57  -454.450328    3      1      
iter:   7  22:35:16  -4.79  -3.69  -454.451598    3      1      
iter:   8  22:39:01  -5.19  -3.85  -454.450552    2      1      
iter:   9  22:42:43  -5.76  -4.17  -454.450756    2      1      
iter:  10  22:46:26  -5.98  -4.00  -454.450496    2      1      
iter:  11  22:50:09  -6.09  -4.15  -454.450635    2      1      
iter:  12  22:53:53  -6.16  -4.37  -454.450356    2      1      
iter:  13  22:57:37  -6.31  -4.17  -454.451742    2      1      
iter:  14  23:01:18  -6.36  -3.92  -454.450508    2      1      
iter:  15  23:05:03  -6.59  -4.56  -454.450582    2      1      
iter:  16  23:08:43  -7.03  -4.57  -454.450517    2      1      
iter:  17  23:12:21  -7.41  -4.63  -454.450609    2      1      

Converged after 17 iterations.

Dipole moment: (-59.362751, -37.675189, -0.036111) |e|*Ang

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

Kinetic:       +107.521804
Potential:     -259.974339
External:        +0.000000
XC:            -323.885431
Entropy (-ST):   -1.766065
Local:          +22.770388
--------------------------
Free energy:   -455.333642
Extrapolated:  -454.450609

Fermi level: -6.39991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.60521    0.19694
  0   328     -6.39155    0.10647
  0   329     -6.35724    0.08776
  0   330     -6.28976    0.05544

  1   327     -6.53481    0.35287
  1   328     -6.46439    0.29149
  1   329     -6.42296    0.24772
  1   330     -6.38593    0.20671



Forces in eV/Ang:
  0 O    -0.00018   -0.02195    1.18407
  1 Rh    0.00033   -0.01220   -0.94938
  2 Rh    0.00050   -0.00110    1.09745
  3 O    -1.20326   -0.00007   -0.63084
  4 O     1.20303    0.00002   -0.63111
  5 O     0.00007   -0.01865   -0.66050
  6 O    -0.00148   -0.01712    0.66625
  7 Rh   -0.00098    0.01058   -0.04363
  8 Rh    0.00298   -0.00226    0.33463
  9 O    -1.00641    0.00813    0.03874
 10 O     1.00820    0.00549    0.04343
 11 O    -0.00575   -0.03100   -0.27491
 12 O     0.00500   -0.01794    0.02023
 13 Rh   -0.02240    0.16747    0.01907
 14 Rh    0.00894    0.01903    0.00289
 15 O     0.01540    0.00198    0.00246
 16 O    -0.01982    0.00472    0.00152
 17 O     0.01703   -0.23900   -0.52388
 18 O    -0.01200    0.01361    0.00909
 19 Rh    0.02087    0.01914    0.13138
 20 Rh   -0.15946   -0.69074   -1.19819
 21 O    -0.08634    0.17021    0.07987
 22 O     0.08679    0.11573    0.14994
 23 O    -0.01987   -0.01064   -0.08883
 24 O    -0.00079   -0.00395    1.20320
 25 Rh    0.00025    0.01251   -0.93456
 26 Rh    0.00040    0.00028    1.08639
 27 O    -1.23210    0.01422   -0.63487
 28 O     1.23221    0.01412   -0.63506
 29 O    -0.00266    0.01341   -0.69120
 30 O    -0.00034    0.00568    0.74738
 31 Rh    0.00003   -0.01027   -0.02156
 32 Rh    0.00479   -0.05465    0.27115
 33 O    -1.04609    0.00510    0.02230
 34 O     1.04832    0.00676    0.02723
 35 O    -0.00418   -0.02042   -0.32270
 36 O     0.00268    0.03117    0.01684
 37 Rh   -0.00599   -0.02444   -0.00058
 38 Rh    0.00726   -0.00898    0.00774
 39 O    -0.00011   -0.00968   -0.01745
 40 O    -0.01406   -0.00061   -0.01943
 41 O     0.00447    0.04869    0.00791
 42 O     0.00205    0.00634   -0.01940
 43 Rh    0.26359   -0.03115    0.05809
 44 Rh   -0.25602    0.41785    0.12789
 45 O     1.26547    0.00116   -2.56689
 46 O    -0.51844   -0.12674   -0.92469
 47 O     0.01145   -0.00447   -0.06070
 48 O    -0.00013    0.02699    1.18030
 49 Rh    0.00259   -0.00213   -0.94002
 50 Rh    0.00022    0.00071    1.09809
 51 O    -1.23238   -0.01417   -0.63371
 52 O     1.23181   -0.01408   -0.63374
 53 O    -0.00104    0.00993   -0.70125
 54 O    -0.00074    0.01237    0.66698
 55 Rh    0.00081   -0.00056   -0.02644
 56 Rh    0.00235    0.04175    0.30722
 57 O    -1.06140   -0.01398    0.03964
 58 O     1.06273   -0.01417    0.04501
 59 O    -0.00387    0.05526   -0.29822
 60 O     0.00626   -0.06136   -0.03117
 61 Rh   -0.01444   -0.06213   -0.03248
 62 Rh    0.00464   -0.02332   -0.01006
 63 O     0.00426    0.01357   -0.00073
 64 O    -0.00403    0.00856    0.00495
 65 O     0.00144    0.02029    0.03943
 66 O     0.00206   -0.00501   -0.00117
 67 Rh    0.02554    0.00580    0.08364
 68 Rh   -0.02941    0.01400    0.01176
 69 O     0.01727    0.02366   -0.06083
 70 O    -0.02520    0.04254   -0.02949
 71 O    -0.00335   -0.01364   -0.05844
 72 N    -0.12862    0.80612    1.64926
 73 N    -0.32212   -0.62160    3.12710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.420851    2.257088   22.953361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.667606    3.366677   22.960492    ( 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  23:44:49  -2.80   +inf  -454.523899    3      1      
iter:   2  23:48:34  -3.52  -3.20  -454.699259    3      1      
iter:   3  23:52:20  -3.91  -2.47  -454.530442    3      1      
iter:   4  23:56:06  -4.35  -3.21  -454.525352    3      1      
iter:   5  23:59:52  -4.66  -3.78  -454.525506    3      1      
iter:   6  00:03:34  -4.68  -3.80  -454.523901    3      1      
iter:   7  00:07:17  -4.99  -4.01  -454.524090    2      1      
iter:   8  00:11:03  -5.32  -4.19  -454.523814    2      1      
iter:   9  00:14:47  -5.62  -4.22  -454.523673    2      1      
iter:  10  00:18:32  -5.88  -3.97  -454.524508    2      1      
iter:  11  00:22:16  -5.97  -4.04  -454.523434    2      1      
iter:  12  00:26:02  -6.30  -4.21  -454.523959    2      1      
iter:  13  00:29:48  -6.58  -4.50  -454.523773    2      1      
iter:  14  00:33:34  -7.00  -4.57  -454.523954    2      1      
iter:  15  00:37:18  -7.16  -4.82  -454.523810    2      1      
iter:  16  00:41:03  -7.17  -4.40  -454.524059    2      1      
iter:  17  00:44:41  -7.36  -4.68  -454.523812    2      1      
iter:  18  00:48:19  -7.52  -4.88  -454.524001    2      1      

Converged after 18 iterations.

Dipole moment: (-59.363954, -37.680539, -0.029892) |e|*Ang

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

Kinetic:       +107.211769
Potential:     -259.803593
External:        +0.000000
XC:            -323.818216
Entropy (-ST):   -1.765822
Local:          +22.768951
--------------------------
Free energy:   -455.406912
Extrapolated:  -454.524001

Fermi level: -6.39448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.60034    0.19707
  0   328     -6.38584    0.10631
  0   329     -6.35172    0.08771
  0   330     -6.28427    0.05541

  1   327     -6.52942    0.35290
  1   328     -6.45884    0.29136
  1   329     -6.41754    0.24773
  1   330     -6.38056    0.20677



Forces in eV/Ang:
  0 O    -0.00018   -0.02190    1.18382
  1 Rh    0.00033   -0.01186   -0.94899
  2 Rh    0.00049   -0.00086    1.09819
  3 O    -1.20313   -0.00001   -0.63072
  4 O     1.20290    0.00007   -0.63098
  5 O     0.00007   -0.01853   -0.66057
  6 O    -0.00143   -0.01699    0.66603
  7 Rh   -0.00096    0.01082   -0.04358
  8 Rh    0.00282   -0.00197    0.33494
  9 O    -1.00629    0.00819    0.03868
 10 O     1.00806    0.00561    0.04329
 11 O    -0.00580   -0.03083   -0.27447
 12 O     0.00494   -0.01771    0.01898
 13 Rh   -0.02158    0.16135    0.01797
 14 Rh    0.00858    0.02004    0.00279
 15 O     0.01552    0.00191    0.00231
 16 O    -0.01959    0.00448    0.00135
 17 O     0.01446   -0.22445   -0.51480
 18 O    -0.01063    0.01363    0.00866
 19 Rh    0.01988    0.01888    0.12638
 20 Rh   -0.14692   -0.69400   -1.22202
 21 O    -0.08520    0.16453    0.07458
 22 O     0.08621    0.11357    0.14321
 23 O    -0.01904   -0.01178   -0.08640
 24 O    -0.00078   -0.00403    1.20299
 25 Rh    0.00026    0.01251   -0.93422
 26 Rh    0.00038    0.00012    1.08713
 27 O    -1.23196    0.01425   -0.63462
 28 O     1.23205    0.01415   -0.63478
 29 O    -0.00261    0.01341   -0.69116
 30 O    -0.00032    0.00558    0.74711
 31 Rh    0.00002   -0.01013   -0.02152
 32 Rh    0.00471   -0.05502    0.27166
 33 O    -1.04607    0.00509    0.02233
 34 O     1.04825    0.00680    0.02722
 35 O    -0.00420   -0.02059   -0.32230
 36 O     0.00289    0.03074    0.01571
 37 Rh   -0.00516   -0.02549    0.00087
 38 Rh    0.00694   -0.00965    0.00714
 39 O     0.00026   -0.00951   -0.01631
 40 O    -0.01373   -0.00068   -0.01828
 41 O     0.00570    0.04282    0.00887
 42 O     0.00336    0.00622   -0.01950
 43 Rh    0.23772   -0.03218    0.05701
 44 Rh   -0.23702    0.39475    0.11930
 45 O     1.20863    0.01856   -2.48149
 46 O    -0.49073   -0.11801   -0.89073
 47 O     0.01366   -0.00402   -0.06008
 48 O    -0.00014    0.02697    1.17997
 49 Rh    0.00250   -0.00243   -0.93957
 50 Rh    0.00023    0.00064    1.09875
 51 O    -1.23225   -0.01425   -0.63356
 52 O     1.23168   -0.01416   -0.63357
 53 O    -0.00102    0.00970   -0.70105
 54 O    -0.00073    0.01234    0.66685
 55 Rh    0.00075   -0.00099   -0.02641
 56 Rh    0.00237    0.04226    0.30664
 57 O    -1.06125   -0.01401    0.03968
 58 O     1.06262   -0.01426    0.04502
 59 O    -0.00399    0.05523   -0.29771
 60 O     0.00610   -0.05887   -0.03085
 61 Rh   -0.01337   -0.06014   -0.03232
 62 Rh    0.00468   -0.02341   -0.01017
 63 O     0.00441    0.01341   -0.00032
 64 O    -0.00430    0.00863    0.00528
 65 O     0.00122    0.01866    0.03930
 66 O     0.00203   -0.00483   -0.00188
 67 Rh    0.02545    0.00670    0.07949
 68 Rh   -0.02846    0.01645    0.00973
 69 O     0.01427    0.02108   -0.06095
 70 O    -0.02201    0.03836   -0.03224
 71 O    -0.00306   -0.01329   -0.05843
 72 N    -0.11200    0.78591    1.61336
 73 N    -0.35785   -0.68463    3.01055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.421665    2.242985   22.957729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.661739    3.352237   22.981834    ( 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  01:13:29  -2.78   +inf  -454.616424    3      1      
iter:   2  01:17:13  -3.16  -2.80  -455.781368    3      1      
iter:   3  01:20:57  -3.49  -2.05  -454.622790    3      1      
iter:   4  01:24:41  -4.01  -2.92  -454.600559    3      1      
iter:   5  01:28:26  -4.52  -3.55  -454.598687    2      1      
iter:   6  01:32:10  -4.55  -3.80  -454.595781    3      1      
iter:   7  01:35:55  -4.86  -3.62  -454.597624    2      1      
iter:   8  01:39:40  -5.20  -3.78  -454.596267    2      1      
iter:   9  01:43:24  -5.46  -4.15  -454.596643    2      1      
iter:  10  01:47:09  -5.65  -4.15  -454.596301    2      1      
iter:  11  01:50:55  -5.91  -4.05  -454.596440    2      1      
iter:  12  01:54:41  -6.13  -4.19  -454.596756    2      1      
iter:  13  01:58:25  -6.55  -4.51  -454.596559    2      1      
iter:  14  02:02:08  -6.94  -4.78  -454.596687    2      1      
iter:  15  02:05:51  -7.10  -4.57  -454.596404    2      1      
iter:  16  02:09:27  -7.37  -4.79  -454.596560    2      1      
iter:  17  02:13:05  -7.56  -4.75  -454.596538    2      1      

Converged after 17 iterations.

Dipole moment: (-59.365091, -37.686318, -0.023237) |e|*Ang

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

Kinetic:       +106.970745
Potential:     -259.683930
External:        +0.000000
XC:            -323.767127
Entropy (-ST):   -1.765791
Local:          +22.766670
--------------------------
Free energy:   -455.479433
Extrapolated:  -454.596538

Fermi level: -6.38906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.59529    0.19715
  0   328     -6.38019    0.10619
  0   329     -6.34619    0.08766
  0   330     -6.27888    0.05543

  1   327     -6.52404    0.35293
  1   328     -6.45345    0.29140
  1   329     -6.41218    0.24780
  1   330     -6.37529    0.20695



Forces in eV/Ang:
  0 O    -0.00017   -0.02200    1.18369
  1 Rh    0.00033   -0.01180   -0.94996
  2 Rh    0.00049   -0.00097    1.09740
  3 O    -1.20303   -0.00002   -0.63089
  4 O     1.20281    0.00006   -0.63114
  5 O     0.00011   -0.01853   -0.66054
  6 O    -0.00139   -0.01702    0.66487
  7 Rh   -0.00094    0.01062   -0.04486
  8 Rh    0.00264   -0.00229    0.33391
  9 O    -1.00632    0.00814    0.03808
 10 O     1.00807    0.00563    0.04264
 11 O    -0.00587   -0.03092   -0.27470
 12 O     0.00480   -0.01767    0.01828
 13 Rh   -0.02091    0.15532    0.01840
 14 Rh    0.00833    0.02030    0.00315
 15 O     0.01539    0.00176    0.00225
 16 O    -0.01905    0.00413    0.00113
 17 O     0.01264   -0.21023   -0.50554
 18 O    -0.00919    0.01299    0.00942
 19 Rh    0.01946    0.01879    0.12466
 20 Rh   -0.13750   -0.70072   -1.24137
 21 O    -0.08319    0.15835    0.07030
 22 O     0.08446    0.11100    0.13818
 23 O    -0.01647   -0.01306   -0.08574
 24 O    -0.00076   -0.00402    1.20280
 25 Rh    0.00028    0.01240   -0.93527
 26 Rh    0.00037    0.00018    1.08631
 27 O    -1.23186    0.01424   -0.63481
 28 O     1.23194    0.01413   -0.63495
 29 O    -0.00256    0.01350   -0.69102
 30 O    -0.00031    0.00558    0.74601
 31 Rh   -0.00002   -0.01012   -0.02279
 32 Rh    0.00464   -0.05498    0.27071
 33 O    -1.04621    0.00503    0.02183
 34 O     1.04837    0.00679    0.02668
 35 O    -0.00419   -0.02054   -0.32258
 36 O     0.00305    0.03043    0.01485
 37 Rh   -0.00443   -0.02611    0.00262
 38 Rh    0.00665   -0.00970    0.00697
 39 O     0.00034   -0.00952   -0.01559
 40 O    -0.01305   -0.00091   -0.01763
 41 O     0.00628    0.03788    0.00765
 42 O     0.00436    0.00666   -0.01845
 43 Rh    0.21430   -0.03283    0.05880
 44 Rh   -0.21862    0.37046    0.11085
 45 O     1.14469    0.03575   -2.38071
 46 O    -0.45684   -0.11064   -0.84661
 47 O     0.01427   -0.00354   -0.06010
 48 O    -0.00014    0.02704    1.17991
 49 Rh    0.00240   -0.00235   -0.94047
 50 Rh    0.00023    0.00068    1.09799
 51 O    -1.23214   -0.01421   -0.63373
 52 O     1.23159   -0.01413   -0.63372
 53 O    -0.00100    0.00952   -0.70073
 54 O    -0.00072    0.01239    0.66567
 55 Rh    0.00068   -0.00087   -0.02771
 56 Rh    0.00240    0.04294    0.30484
 57 O    -1.06125   -0.01390    0.03925
 58 O     1.06265   -0.01422    0.04456
 59 O    -0.00409    0.05527   -0.29790
 60 O     0.00595   -0.05570   -0.02984
 61 Rh   -0.01238   -0.05777   -0.03190
 62 Rh    0.00472   -0.02336   -0.00963
 63 O     0.00411    0.01344   -0.00004
 64 O    -0.00411    0.00891    0.00532
 65 O     0.00092    0.01739    0.03943
 66 O     0.00198   -0.00454   -0.00165
 67 Rh    0.02474    0.00717    0.07989
 68 Rh   -0.02743    0.01871    0.01014
 69 O     0.01184    0.01744   -0.05671
 70 O    -0.01926    0.03488   -0.03112
 71 O    -0.00283   -0.01295   -0.05818
 72 N    -0.13192    0.77552    1.57479
 73 N    -0.35786   -0.66521    2.96602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.421612    2.228467   22.962651    ( 0.0000,  0.0000,  0.0000)
  73 N      3.656016    3.337482   23.005946    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:18  -2.72   +inf  -454.729729    3      1      
iter:   2  02:49:02  -2.90  -2.63  -457.620924    3      1      
iter:   3  02:52:47  -3.25  -1.83  -454.698330    2      1      
iter:   4  02:56:30  -3.85  -3.03  -454.679687    3      1      
iter:   5  03:00:13  -4.33  -3.53  -454.678656    3      1      
iter:   6  03:03:57  -4.48  -3.68  -454.675894    2      1      
iter:   7  03:07:41  -4.73  -3.90  -454.676375    2      1      
iter:   8  03:11:25  -5.17  -3.91  -454.675859    2      1      
iter:   9  03:15:08  -5.43  -4.02  -454.675999    2      1      
iter:  10  03:18:52  -5.73  -4.22  -454.676880    2      1      
iter:  11  03:22:36  -5.86  -3.95  -454.675852    2      1      
iter:  12  03:26:20  -6.11  -4.06  -454.676219    2      1      
iter:  13  03:30:04  -6.50  -4.46  -454.675851    2      1      
iter:  14  03:33:50  -6.73  -4.32  -454.676104    2      1      
iter:  15  03:37:35  -7.07  -4.50  -454.676270    2      1      
iter:  16  03:41:19  -7.17  -4.55  -454.676190    2      1      
iter:  17  03:45:05  -7.25  -4.74  -454.676000    2      1      
iter:  18  03:48:46  -7.45  -4.65  -454.676212    2      1      

Converged after 18 iterations.

Dipole moment: (-59.366362, -37.692332, -0.017396) |e|*Ang

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

Kinetic:       +106.539446
Potential:     -259.417964
External:        +0.000000
XC:            -323.679808
Entropy (-ST):   -1.765593
Local:          +22.764911
--------------------------
Free energy:   -455.559008
Extrapolated:  -454.676212

Fermi level: -6.38403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.59076    0.19726
  0   328     -6.37487    0.10603
  0   329     -6.34109    0.08761
  0   330     -6.27381    0.05541

  1   327     -6.51904    0.35295
  1   328     -6.44832    0.29129
  1   329     -6.40716    0.24781
  1   330     -6.37030    0.20699



Forces in eV/Ang:
  0 O    -0.00017   -0.02209    1.18327
  1 Rh    0.00032   -0.01168   -0.94955
  2 Rh    0.00048   -0.00102    1.09765
  3 O    -1.20307   -0.00003   -0.63093
  4 O     1.20286    0.00004   -0.63115
  5 O     0.00013   -0.01853   -0.66040
  6 O    -0.00134   -0.01702    0.66504
  7 Rh   -0.00092    0.01055   -0.04497
  8 Rh    0.00245   -0.00252    0.33402
  9 O    -1.00616    0.00810    0.03788
 10 O     1.00790    0.00564    0.04237
 11 O    -0.00592   -0.03105   -0.27463
 12 O     0.00477   -0.01768    0.01740
 13 Rh   -0.02005    0.14844    0.01709
 14 Rh    0.00803    0.02072    0.00306
 15 O     0.01544    0.00170    0.00176
 16 O    -0.01870    0.00389    0.00056
 17 O     0.01077   -0.19512   -0.49610
 18 O    -0.00784    0.01248    0.00939
 19 Rh    0.01867    0.01902    0.12164
 20 Rh   -0.12691   -0.70097   -1.25242
 21 O    -0.08162    0.15242    0.06664
 22 O     0.08352    0.10894    0.13322
 23 O    -0.01439   -0.01414   -0.08362
 24 O    -0.00074   -0.00401    1.20232
 25 Rh    0.00029    0.01227   -0.93493
 26 Rh    0.00036    0.00020    1.08654
 27 O    -1.23192    0.01422   -0.63486
 28 O     1.23198    0.01411   -0.63497
 29 O    -0.00251    0.01357   -0.69072
 30 O    -0.00029    0.00554    0.74621
 31 Rh   -0.00005   -0.01017   -0.02295
 32 Rh    0.00458   -0.05506    0.27096
 33 O    -1.04616    0.00497    0.02169
 34 O     1.04829    0.00678    0.02651
 35 O    -0.00420   -0.02051   -0.32254
 36 O     0.00317    0.03003    0.01381
 37 Rh   -0.00367   -0.02642    0.00342
 38 Rh    0.00635   -0.00997    0.00630
 39 O     0.00072   -0.00951   -0.01511
 40 O    -0.01268   -0.00114   -0.01712
 41 O     0.00690    0.03233    0.00557
 42 O     0.00539    0.00702   -0.01829
 43 Rh    0.19092   -0.03396    0.05933
 44 Rh   -0.19937    0.34690    0.10572
 45 O     1.08020    0.05173   -2.27637
 46 O    -0.42580   -0.10184   -0.80574
 47 O     0.01529   -0.00328   -0.05877
 48 O    -0.00014    0.02709    1.17955
 49 Rh    0.00230   -0.00230   -0.93998
 50 Rh    0.00023    0.00073    1.09826
 51 O    -1.23218   -0.01416   -0.63377
 52 O     1.23164   -0.01407   -0.63375
 53 O    -0.00097    0.00934   -0.70031
 54 O    -0.00072    0.01242    0.66586
 55 Rh    0.00062   -0.00080   -0.02786
 56 Rh    0.00240    0.04371    0.30410
 57 O    -1.06106   -0.01378    0.03919
 58 O     1.06250   -0.01416    0.04446
 59 O    -0.00420    0.05537   -0.29780
 60 O     0.00571   -0.05264   -0.02913
 61 Rh   -0.01130   -0.05584   -0.03206
 62 Rh    0.00475   -0.02322   -0.00967
 63 O     0.00409    0.01338   -0.00014
 64 O    -0.00422    0.00910    0.00509
 65 O     0.00060    0.01600    0.03869
 66 O     0.00194   -0.00432   -0.00227
 67 Rh    0.02418    0.00777    0.07831
 68 Rh   -0.02621    0.02082    0.01117
 69 O     0.00937    0.01472   -0.05411
 70 O    -0.01624    0.03111   -0.03113
 71 O    -0.00257   -0.01258   -0.05725
 72 N    -0.11744    0.85168    1.55643
 73 N    -0.37502   -0.72056    2.94047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.421170    2.214159   22.968401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.651067    3.322303   23.032486    ( 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  04:11:22  -2.66   +inf  -454.845605    3      1      
iter:   2  04:15:07  -2.74  -2.54  -459.200430    3      1      
iter:   3  04:18:52  -3.10  -1.75  -454.815427    3      1      
iter:   4  04:22:35  -3.61  -2.80  -454.768170    3      1      
iter:   5  04:26:18  -4.16  -3.39  -454.765120    3      1      
iter:   6  04:30:03  -4.38  -3.62  -454.761598    2      1      
iter:   7  04:33:48  -4.67  -3.81  -454.762189    3      1      
iter:   8  04:37:34  -5.08  -3.85  -454.761377    2      1      
iter:   9  04:41:18  -5.39  -3.93  -454.761901    2      1      
iter:  10  04:45:04  -5.49  -4.10  -454.761941    2      1      
iter:  11  04:48:49  -5.76  -4.32  -454.761614    2      1      
iter:  12  04:52:34  -6.28  -4.14  -454.761773    2      1      
iter:  13  04:56:19  -6.49  -4.52  -454.761888    2      1      
iter:  14  05:00:02  -6.90  -4.50  -454.761558    2      1      
iter:  15  05:03:47  -6.94  -4.48  -454.762087    2      1      
iter:  16  05:07:32  -7.22  -4.27  -454.761761    2      1      
iter:  17  05:11:09  -7.35  -4.80  -454.761771    2      1      
iter:  18  05:14:46  -7.38  -4.77  -454.761817    2      1      
iter:  19  05:18:26  -7.54  -4.66  -454.761779    2      1      

Converged after 19 iterations.

Dipole moment: (-59.367556, -37.698916, -0.011286) |e|*Ang

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

Kinetic:       +106.072234
Potential:     -259.129203
External:        +0.000000
XC:            -323.584360
Entropy (-ST):   -1.765593
Local:          +22.762347
--------------------------
Free energy:   -455.644575
Extrapolated:  -454.761779

Fermi level: -6.37810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.58537    0.19738
  0   328     -6.36860    0.10584
  0   329     -6.33514    0.08760
  0   330     -6.26778    0.05537

  1   327     -6.51315    0.35298
  1   328     -6.44218    0.29108
  1   329     -6.40123    0.24781
  1   330     -6.36432    0.20693



Forces in eV/Ang:
  0 O    -0.00016   -0.02204    1.18336
  1 Rh    0.00032   -0.01137   -0.94764
  2 Rh    0.00046   -0.00083    1.09926
  3 O    -1.20334    0.00003   -0.63087
  4 O     1.20313    0.00010   -0.63107
  5 O     0.00015   -0.01836   -0.66084
  6 O    -0.00129   -0.01687    0.66643
  7 Rh   -0.00089    0.01069   -0.04371
  8 Rh    0.00225   -0.00237    0.33566
  9 O    -1.00614    0.00812    0.03850
 10 O     1.00787    0.00575    0.04293
 11 O    -0.00594   -0.03087   -0.27413
 12 O     0.00477   -0.01743    0.01675
 13 Rh   -0.01914    0.14100    0.01621
 14 Rh    0.00777    0.02144    0.00362
 15 O     0.01560    0.00173    0.00193
 16 O    -0.01845    0.00370    0.00056
 17 O     0.00919   -0.17894   -0.48388
 18 O    -0.00645    0.01188    0.00915
 19 Rh    0.01801    0.01963    0.11942
 20 Rh   -0.11723   -0.69453   -1.25083
 21 O    -0.07988    0.14604    0.06279
 22 O     0.08240    0.10663    0.12780
 23 O    -0.01203   -0.01531   -0.08261
 24 O    -0.00072   -0.00409    1.20243
 25 Rh    0.00030    0.01225   -0.93309
 26 Rh    0.00034    0.00009    1.08813
 27 O    -1.23218    0.01424   -0.63468
 28 O     1.23223    0.01414   -0.63478
 29 O    -0.00244    0.01357   -0.69102
 30 O    -0.00027    0.00544    0.74753
 31 Rh   -0.00007   -0.01004   -0.02169
 32 Rh    0.00452   -0.05541    0.27277
 33 O    -1.04628    0.00497    0.02248
 34 O     1.04836    0.00682    0.02725
 35 O    -0.00421   -0.02068   -0.32204
 36 O     0.00324    0.02957    0.01250
 37 Rh   -0.00293   -0.02577    0.00442
 38 Rh    0.00605   -0.01034    0.00624
 39 O     0.00114   -0.00948   -0.01405
 40 O    -0.01230   -0.00134   -0.01598
 41 O     0.00671    0.02657    0.00310
 42 O     0.00634    0.00741   -0.01820
 43 Rh    0.16860   -0.03490    0.06029
 44 Rh   -0.17945    0.32209    0.09973
 45 O     1.01080    0.06767   -2.16131
 46 O    -0.39203   -0.09251   -0.76114
 47 O     0.01601   -0.00266   -0.05859
 48 O    -0.00015    0.02707    1.17955
 49 Rh    0.00220   -0.00254   -0.93801
 50 Rh    0.00024    0.00066    1.09978
 51 O    -1.23243   -0.01424   -0.63366
 52 O     1.23191   -0.01416   -0.63362
 53 O    -0.00093    0.00903   -0.70051
 54 O    -0.00071    0.01237    0.66729
 55 Rh    0.00056   -0.00116   -0.02665
 56 Rh    0.00241    0.04438    0.30488
 57 O    -1.06101   -0.01380    0.04000
 58 O     1.06249   -0.01424    0.04523
 59 O    -0.00432    0.05534   -0.29722
 60 O     0.00549   -0.04944   -0.02847
 61 Rh   -0.01022   -0.05429   -0.03187
 62 Rh    0.00476   -0.02328   -0.00883
 63 O     0.00409    0.01319    0.00041
 64 O    -0.00434    0.00919    0.00548
 65 O     0.00020    0.01458    0.03927
 66 O     0.00191   -0.00410   -0.00308
 67 Rh    0.02349    0.00777    0.07850
 68 Rh   -0.02492    0.02284    0.01199
 69 O     0.00687    0.01166   -0.05015
 70 O    -0.01292    0.02717   -0.02970
 71 O    -0.00235   -0.01238   -0.05669
 72 N    -0.06687    0.92516    1.50057
 73 N    -0.38130   -0.75711    2.86367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.420680    2.200040   22.974648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.647384    3.306996   23.060920    ( 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  05:33:45  -2.64   +inf  -454.849758    3      1      
iter:   2  05:37:32  -3.38  -3.10  -455.005762    3      1      
iter:   3  05:41:17  -3.75  -2.53  -454.875128    3      1      
iter:   4  05:45:03  -4.16  -2.82  -454.850442    3      1      
iter:   5  05:48:49  -4.44  -3.86  -454.850335    3      1      
iter:   6  05:52:35  -4.53  -3.81  -454.848722    3      1      
iter:   7  05:56:19  -4.97  -3.92  -454.849240    2      1      
iter:   8  06:00:05  -5.04  -4.07  -454.848500    2      1      
iter:   9  06:03:51  -5.52  -4.14  -454.849381    2      1      
iter:  10  06:07:33  -5.63  -4.05  -454.848570    2      1      
iter:  11  06:11:17  -5.96  -4.22  -454.848882    2      1      
iter:  12  06:15:01  -6.31  -4.56  -454.848647    2      1      
iter:  13  06:18:45  -6.56  -4.24  -454.849224    2      1      
iter:  14  06:22:30  -7.01  -4.25  -454.848928    2      1      
iter:  15  06:26:12  -6.96  -4.71  -454.849157    2      1      
iter:  16  06:29:50  -7.10  -4.55  -454.848751    2      1      
iter:  17  06:33:27  -7.14  -4.46  -454.849129    2      1      
iter:  18  06:37:01  -7.37  -4.54  -454.848967    2      1      
iter:  19  06:40:39  -7.53  -4.93  -454.849080    2      1      

Converged after 19 iterations.

Dipole moment: (-59.368642, -37.706386, -0.003879) |e|*Ang

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

Kinetic:       +105.403154
Potential:     -258.671705
External:        +0.000000
XC:            -323.460109
Entropy (-ST):   -1.765358
Local:          +22.762259
--------------------------
Free energy:   -455.731760
Extrapolated:  -454.849080

Fermi level: -6.37239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.58000    0.19746
  0   328     -6.36251    0.10563
  0   329     -6.32929    0.08753
  0   330     -6.26210    0.05538

  1   327     -6.50744    0.35298
  1   328     -6.43650    0.29111
  1   329     -6.39559    0.24789
  1   330     -6.35870    0.20704



Forces in eV/Ang:
  0 O    -0.00017   -0.02222    1.18303
  1 Rh    0.00032   -0.01142   -0.94987
  2 Rh    0.00045   -0.00113    1.09686
  3 O    -1.20286   -0.00001   -0.63085
  4 O     1.20267    0.00005   -0.63102
  5 O     0.00019   -0.01842   -0.66073
  6 O    -0.00122   -0.01692    0.66515
  7 Rh   -0.00087    0.01036   -0.04466
  8 Rh    0.00203   -0.00303    0.33472
  9 O    -1.00606    0.00809    0.03820
 10 O     1.00777    0.00579    0.04258
 11 O    -0.00598   -0.03109   -0.27476
 12 O     0.00476   -0.01763    0.01607
 13 Rh   -0.01816    0.13189    0.01378
 14 Rh    0.00754    0.02128    0.00352
 15 O     0.01545    0.00169    0.00195
 16 O    -0.01785    0.00351    0.00038
 17 O     0.00538   -0.16360   -0.47378
 18 O    -0.00527    0.01123    0.00968
 19 Rh    0.01722    0.02005    0.11637
 20 Rh   -0.10629   -0.67677   -1.23227
 21 O    -0.07814    0.13985    0.06030
 22 O     0.08196    0.10574    0.12348
 23 O    -0.00988   -0.01656   -0.08018
 24 O    -0.00070   -0.00404    1.20199
 25 Rh    0.00032    0.01197   -0.93534
 26 Rh    0.00033    0.00026    1.08564
 27 O    -1.23170    0.01421   -0.63476
 28 O     1.23173    0.01411   -0.63484
 29 O    -0.00236    0.01370   -0.69066
 30 O    -0.00024    0.00546    0.74637
 31 Rh   -0.00010   -0.01022   -0.02273
 32 Rh    0.00445   -0.05526    0.27194
 33 O    -1.04630    0.00490    0.02227
 34 O     1.04837    0.00679    0.02701
 35 O    -0.00425   -0.02059   -0.32259
 36 O     0.00342    0.02912    0.01161
 37 Rh   -0.00232   -0.02479    0.00447
 38 Rh    0.00590   -0.01007    0.00535
 39 O     0.00141   -0.00953   -0.01309
 40 O    -0.01177   -0.00169   -0.01495
 41 O     0.00597    0.02132   -0.00274
 42 O     0.00734    0.00792   -0.01752
 43 Rh    0.14774   -0.03619    0.06077
 44 Rh   -0.15777    0.29635    0.10575
 45 O     0.94055    0.08603   -2.04028
 46 O    -0.36187   -0.08293   -0.71986
 47 O     0.01652   -0.00202   -0.05704
 48 O    -0.00016    0.02717    1.17936
 49 Rh    0.00210   -0.00217   -0.94013
 50 Rh    0.00024    0.00079    1.09748
 51 O    -1.23195   -0.01416   -0.63369
 52 O     1.23144   -0.01408   -0.63364
 53 O    -0.00087    0.00883   -0.70016
 54 O    -0.00071    0.01239    0.66589
 55 Rh    0.00051   -0.00073   -0.02767
 56 Rh    0.00239    0.04543    0.30305
 57 O    -1.06090   -0.01370    0.03989
 58 O     1.06243   -0.01420    0.04507
 59 O    -0.00445    0.05546   -0.29783
 60 O     0.00537   -0.04648   -0.02799
 61 Rh   -0.00922   -0.05215   -0.03223
 62 Rh    0.00480   -0.02305   -0.00900
 63 O     0.00388    0.01315    0.00072
 64 O    -0.00420    0.00943    0.00557
 65 O    -0.00004    0.01334    0.03814
 66 O     0.00197   -0.00391   -0.00293
 67 Rh    0.02277    0.00837    0.07733
 68 Rh   -0.02355    0.02405    0.01396
 69 O     0.00472    0.00895   -0.04719
 70 O    -0.00969    0.02243   -0.02983
 71 O    -0.00212   -0.01210   -0.05546
 72 N    -0.02026    1.03801    1.47303
 73 N    -0.39045   -0.85328    2.62282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.420100    2.187401   22.981563    ( 0.0000,  0.0000,  0.0000)
  73 N      3.645157    3.291226   23.087791    ( 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  06:56:27  -2.69   +inf  -455.081961    3      1      
iter:   2  07:00:11  -2.54  -2.42  -462.384163    3      1      
iter:   3  07:03:56  -2.92  -1.65  -455.071232    3      1      
iter:   4  07:07:38  -3.46  -2.57  -454.942561    3      1      
iter:   5  07:11:21  -4.09  -3.26  -454.937378    3      1      
iter:   6  07:15:06  -4.30  -3.46  -454.931981    2      1      
iter:   7  07:18:49  -4.69  -3.70  -454.933142    3      1      
iter:   8  07:22:31  -4.86  -3.64  -454.930889    2      1      
iter:   9  07:26:14  -5.32  -3.94  -454.931561    2      1      
iter:  10  07:29:57  -5.45  -3.96  -454.930694    2      1      
iter:  11  07:33:41  -5.74  -4.03  -454.931233    2      1      
iter:  12  07:37:26  -6.17  -4.17  -454.930819    2      1      
iter:  13  07:41:10  -6.42  -4.19  -454.931138    2      1      
iter:  14  07:44:53  -6.52  -4.44  -454.930711    2      1      
iter:  15  07:48:37  -6.65  -4.17  -454.931242    2      1      
iter:  16  07:52:20  -7.26  -4.45  -454.931014    2      1      
iter:  17  07:55:57  -7.28  -4.77  -454.931139    2      1      
iter:  18  07:59:31  -7.25  -4.70  -454.930970    2      1      
iter:  19  08:03:08  -7.23  -4.45  -454.931145    2      1      
iter:  20  08:06:44  -7.51  -4.67  -454.930953    2      1      

Converged after 20 iterations.

Dipole moment: (-59.369343, -37.713874, 0.003003) |e|*Ang

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

Kinetic:       +105.008862
Potential:     -258.427815
External:        +0.000000
XC:            -323.390600
Entropy (-ST):   -1.765741
Local:          +22.761470
--------------------------
Free energy:   -455.813823
Extrapolated:  -454.930953

Fermi level: -6.36579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.57374    0.19753
  0   328     -6.35558    0.10544
  0   329     -6.32279    0.08758
  0   330     -6.25541    0.05534

  1   327     -6.50086    0.35299
  1   328     -6.42978    0.29099
  1   329     -6.38889    0.24777
  1   330     -6.35203    0.20695



Forces in eV/Ang:
  0 O    -0.00017   -0.02231    1.18125
  1 Rh    0.00031   -0.01141   -0.94798
  2 Rh    0.00043   -0.00121    1.09946
  3 O    -1.20350   -0.00008   -0.63112
  4 O     1.20331   -0.00001   -0.63128
  5 O     0.00020   -0.01850   -0.66145
  6 O    -0.00115   -0.01702    0.66751
  7 Rh   -0.00086    0.01011   -0.04360
  8 Rh    0.00186   -0.00333    0.33592
  9 O    -1.00628    0.00800    0.03846
 10 O     1.00797    0.00576    0.04280
 11 O    -0.00597   -0.03122   -0.27372
 12 O     0.00487   -0.01766    0.01559
 13 Rh   -0.01727    0.12342    0.01440
 14 Rh    0.00737    0.02152    0.00488
 15 O     0.01543    0.00153    0.00197
 16 O    -0.01743    0.00315    0.00012
 17 O     0.00362   -0.14956   -0.46029
 18 O    -0.00414    0.01062    0.00954
 19 Rh    0.01672    0.02028    0.11686
 20 Rh   -0.09941   -0.66270   -1.21187
 21 O    -0.07671    0.13474    0.05927
 22 O     0.08135    0.10415    0.12044
 23 O    -0.00816   -0.01711   -0.07609
 24 O    -0.00068   -0.00401    1.20019
 25 Rh    0.00032    0.01188   -0.93359
 26 Rh    0.00032    0.00036    1.08820
 27 O    -1.23236    0.01418   -0.63507
 28 O     1.23237    0.01408   -0.63512
 29 O    -0.00229    0.01388   -0.69129
 30 O    -0.00023    0.00549    0.74871
 31 Rh   -0.00015   -0.01016   -0.02170
 32 Rh    0.00441   -0.05528    0.27326
 33 O    -1.04664    0.00485    0.02256
 34 O     1.04868    0.00676    0.02727
 35 O    -0.00427   -0.02050   -0.32156
 36 O     0.00340    0.02862    0.01041
 37 Rh   -0.00168   -0.02269    0.00680
 38 Rh    0.00568   -0.01002    0.00626
 39 O     0.00163   -0.00959   -0.01239
 40 O    -0.01121   -0.00197   -0.01431
 41 O     0.00534    0.01635   -0.00574
 42 O     0.00803    0.00831   -0.01730
 43 Rh    0.13098   -0.03667    0.06394
 44 Rh   -0.14099    0.27614    0.10392
 45 O     0.87309    0.09705   -1.92376
 46 O    -0.32814   -0.07525   -0.67097
 47 O     0.01667   -0.00191   -0.05343
 48 O    -0.00016    0.02721    1.17769
 49 Rh    0.00201   -0.00205   -0.93820
 50 Rh    0.00024    0.00078    1.10015
 51 O    -1.23259   -0.01405   -0.63395
 52 O     1.23209   -0.01397   -0.63389
 53 O    -0.00082    0.00863   -0.70066
 54 O    -0.00070    0.01247    0.66824
 55 Rh    0.00045   -0.00061   -0.02662
 56 Rh    0.00240    0.04621    0.30335
 57 O    -1.06104   -0.01354    0.04032
 58 O     1.06261   -0.01409    0.04545
 59 O    -0.00456    0.05552   -0.29673
 60 O     0.00518   -0.04356   -0.02717
 61 Rh   -0.00834   -0.05030   -0.03013
 62 Rh    0.00480   -0.02301   -0.00742
 63 O     0.00373    0.01321    0.00102
 64 O    -0.00415    0.00975    0.00566
 65 O    -0.00058    0.01235    0.03848
 66 O     0.00197   -0.00372   -0.00358
 67 Rh    0.02197    0.00833    0.08043
 68 Rh   -0.02237    0.02536    0.01608
 69 O     0.00170    0.00580   -0.04104
 70 O    -0.00578    0.01853   -0.02574
 71 O    -0.00202   -0.01180   -0.05185
 72 N    -0.02465    0.97759    1.38637
 73 N    -0.35605   -0.80990    2.42559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.418232    2.172262   22.989031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.644822    3.274863   23.116575    ( 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  08:19:23  -2.65   +inf  -455.029544    3      1      
iter:   2  08:23:07  -3.29  -2.97  -455.538825    2      1      
iter:   3  08:26:53  -3.67  -2.17  -455.014218    2      1      
iter:   4  08:30:38  -4.19  -3.47  -455.010712    3      1      
iter:   5  08:34:20  -4.49  -3.65  -455.011496    3      1      
iter:   6  08:38:04  -4.51  -3.79  -455.010140    2      1      
iter:   7  08:41:49  -4.81  -3.97  -455.010890    2      1      
iter:   8  08:45:34  -5.30  -3.92  -455.009631    2      1      
iter:   9  08:49:20  -5.44  -3.58  -455.010955    2      1      
iter:  10  08:53:06  -5.56  -4.10  -455.009821    2      1      
iter:  11  08:56:53  -5.71  -3.94  -455.010468    2      1      
iter:  12  09:00:40  -5.97  -4.26  -455.010244    2      1      
iter:  13  09:04:27  -6.32  -4.36  -455.010443    2      1      
iter:  14  09:08:13  -6.67  -4.60  -455.010036    2      1      
iter:  15  09:12:00  -6.78  -4.10  -455.010701    2      1      
iter:  16  09:15:43  -6.90  -4.41  -455.010266    2      1      
iter:  17  09:19:22  -7.09  -4.40  -455.010485    2      1      
iter:  18  09:23:01  -7.34  -4.69  -455.010390    2      1      
iter:  19  09:26:41  -7.38  -4.82  -455.010525    2      1      
iter:  20  09:30:19  -7.42  -4.62  -455.010208    2      1      

Converged after 20 iterations.

Dipole moment: (-59.370372, -37.719887, 0.007230) |e|*Ang

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

Kinetic:       +104.239979
Potential:     -257.900755
External:        +0.000000
XC:            -323.230466
Entropy (-ST):   -1.766006
Local:          +22.764036
--------------------------
Free energy:   -455.893211
Extrapolated:  -455.010208

Fermi level: -6.36143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.56961    0.19758
  0   328     -6.35091    0.10527
  0   329     -6.31847    0.08761
  0   330     -6.25097    0.05531

  1   327     -6.49650    0.35300
  1   328     -6.42527    0.29084
  1   329     -6.38442    0.24766
  1   330     -6.34760    0.20688



Forces in eV/Ang:
  0 O    -0.00018   -0.02221    1.18253
  1 Rh    0.00029   -0.01104   -0.94663
  2 Rh    0.00042   -0.00089    1.09986
  3 O    -1.20341    0.00000   -0.63144
  4 O     1.20323    0.00006   -0.63157
  5 O     0.00022   -0.01829   -0.66221
  6 O    -0.00110   -0.01683    0.66856
  7 Rh   -0.00085    0.01037   -0.04230
  8 Rh    0.00169   -0.00291    0.33744
  9 O    -1.00655    0.00799    0.03917
 10 O     1.00824    0.00581    0.04347
 11 O    -0.00597   -0.03098   -0.27364
 12 O     0.00489   -0.01733    0.01516
 13 Rh   -0.01620    0.11591    0.01396
 14 Rh    0.00723    0.02245    0.00697
 15 O     0.01559    0.00151    0.00330
 16 O    -0.01725    0.00295    0.00128
 17 O     0.00205   -0.13369   -0.44629
 18 O    -0.00318    0.01062    0.00842
 19 Rh    0.01636    0.02082    0.11737
 20 Rh   -0.09544   -0.64658   -1.18105
 21 O    -0.07556    0.12874    0.05577
 22 O     0.08130    0.10257    0.11513
 23 O    -0.00590   -0.01887   -0.07679
 24 O    -0.00066   -0.00413    1.20150
 25 Rh    0.00032    0.01195   -0.93233
 26 Rh    0.00031    0.00015    1.08866
 27 O    -1.23226    0.01422   -0.63522
 28 O     1.23226    0.01412   -0.63525
 29 O    -0.00224    0.01385   -0.69196
 30 O    -0.00021    0.00533    0.74967
 31 Rh   -0.00017   -0.00993   -0.02043
 32 Rh    0.00440   -0.05575    0.27484
 33 O    -1.04701    0.00485    0.02348
 34 O     1.04903    0.00678    0.02817
 35 O    -0.00430   -0.02067   -0.32150
 36 O     0.00340    0.02818    0.00932
 37 Rh   -0.00100   -0.02163    0.00863
 38 Rh    0.00553   -0.01049    0.00780
 39 O     0.00179   -0.00960   -0.01014
 40 O    -0.01080   -0.00212   -0.01191
 41 O     0.00497    0.01154   -0.00744
 42 O     0.00857    0.00829   -0.01791
 43 Rh    0.11771   -0.03703    0.06657
 44 Rh   -0.12703    0.25740    0.10260
 45 O     0.80728    0.10841   -1.80507
 46 O    -0.29959   -0.06544   -0.63004
 47 O     0.01676   -0.00033   -0.05438
 48 O    -0.00016    0.02718    1.17889
 49 Rh    0.00193   -0.00244   -0.93676
 50 Rh    0.00025    0.00067    1.10040
 51 O    -1.23249   -0.01417   -0.63418
 52 O     1.23201   -0.01409   -0.63411
 53 O    -0.00079    0.00832   -0.70127
 54 O    -0.00069    0.01245    0.66941
 55 Rh    0.00040   -0.00118   -0.02536
 56 Rh    0.00237    0.04681    0.30394
 57 O    -1.06127   -0.01354    0.04122
 58 O     1.06287   -0.01413    0.04630
 59 O    -0.00466    0.05545   -0.29657
 60 O     0.00511   -0.04071   -0.02626
 61 Rh   -0.00752   -0.04958   -0.02881
 62 Rh    0.00482   -0.02318   -0.00525
 63 O     0.00379    0.01309    0.00261
 64 O    -0.00430    0.00982    0.00716
 65 O    -0.00083    0.01129    0.04066
 66 O     0.00194   -0.00381   -0.00506
 67 Rh    0.02158    0.00803    0.08419
 68 Rh   -0.02127    0.02640    0.01805
 69 O    -0.00060    0.00318   -0.03614
 70 O    -0.00267    0.01497   -0.02297
 71 O    -0.00181   -0.01210   -0.05175
 72 N     0.05718    1.25675    1.25867
 73 N    -0.40893   -1.09691    2.28231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.416805    2.160749   22.996199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.645961    3.257779   23.145313    ( 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  09:38:40  -2.65   +inf  -455.304537    3      1      
iter:   2  09:42:24  -2.52  -2.40  -463.485851    3      1      
iter:   3  09:46:11  -2.85  -1.61  -455.161893    3      1      
iter:   4  09:49:57  -3.41  -2.69  -455.099586    3      1      
iter:   5  09:53:42  -4.15  -3.34  -455.095552    3      1      
iter:   6  09:57:28  -4.42  -3.45  -455.091495    2      1      
iter:   7  10:01:12  -4.60  -3.79  -455.091553    2      1      
iter:   8  10:04:57  -4.94  -3.59  -455.088921    2      1      
iter:   9  10:08:43  -5.24  -3.75  -455.090883    3      1      
iter:  10  10:12:28  -5.40  -3.89  -455.089521    2      1      
iter:  11  10:16:13  -5.56  -3.99  -455.089102    2      1      
iter:  12  10:19:57  -6.16  -3.89  -455.089099    2      1      
iter:  13  10:23:42  -6.10  -4.12  -455.089459    2      1      
iter:  14  10:27:27  -6.12  -4.39  -455.089014    2      1      
iter:  15  10:31:12  -6.33  -4.06  -455.089756    2      1      
iter:  16  10:34:59  -6.85  -4.43  -455.089276    2      1      
iter:  17  10:38:41  -7.20  -4.58  -455.089429    2      1      
iter:  18  10:42:20  -7.28  -4.74  -455.089365    2      1      
iter:  19  10:45:55  -7.32  -4.86  -455.089603    2      1      
iter:  20  10:49:32  -7.65  -4.49  -455.089395    2      1      

Converged after 20 iterations.

Dipole moment: (-59.370997, -37.727703, 0.015500) |e|*Ang

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

Kinetic:       +103.962749
Potential:     -257.755411
External:        +0.000000
XC:            -323.182355
Entropy (-ST):   -1.765542
Local:          +22.768394
--------------------------
Free energy:   -455.972166
Extrapolated:  -455.089395

Fermi level: -6.35484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.56335    0.19765
  0   328     -6.34396    0.10507
  0   329     -6.31187    0.08760
  0   330     -6.24435    0.05530

  1   327     -6.48983    0.35294
  1   328     -6.41876    0.29092
  1   329     -6.37760    0.24741
  1   330     -6.34101    0.20689



Forces in eV/Ang:
  0 O    -0.00018   -0.02225    1.18173
  1 Rh    0.00028   -0.01095   -0.94748
  2 Rh    0.00042   -0.00089    1.09929
  3 O    -1.20321    0.00000   -0.63182
  4 O     1.20304    0.00006   -0.63194
  5 O     0.00027   -0.01822   -0.66172
  6 O    -0.00108   -0.01676    0.66880
  7 Rh   -0.00085    0.01022   -0.04331
  8 Rh    0.00150   -0.00305    0.33657
  9 O    -1.00616    0.00795    0.03886
 10 O     1.00785    0.00584    0.04312
 11 O    -0.00601   -0.03099   -0.27334
 12 O     0.00472   -0.01716    0.01386
 13 Rh   -0.01506    0.10746    0.01175
 14 Rh    0.00708    0.02259    0.00494
 15 O     0.01534    0.00148    0.00225
 16 O    -0.01664    0.00270    0.00013
 17 O     0.00151   -0.12104   -0.43115
 18 O    -0.00252    0.01011    0.00954
 19 Rh    0.01569    0.02134    0.11189
 20 Rh   -0.09307   -0.62893   -1.15437
 21 O    -0.07352    0.12535    0.05393
 22 O     0.08000    0.10143    0.11039
 23 O    -0.00516   -0.01828   -0.07242
 24 O    -0.00064   -0.00413    1.20073
 25 Rh    0.00032    0.01189   -0.93319
 26 Rh    0.00030    0.00019    1.08810
 27 O    -1.23206    0.01424   -0.63556
 28 O     1.23206    0.01415   -0.63557
 29 O    -0.00221    0.01392   -0.69121
 30 O    -0.00021    0.00529    0.74999
 31 Rh   -0.00023   -0.00983   -0.02154
 32 Rh    0.00439   -0.05590    0.27395
 33 O    -1.04675    0.00489    0.02326
 34 O     1.04876    0.00682    0.02794
 35 O    -0.00431   -0.02068   -0.32116
 36 O     0.00341    0.02716    0.00784
 37 Rh   -0.00019   -0.01866    0.00841
 38 Rh    0.00534   -0.01027    0.00504
 39 O     0.00171   -0.00963   -0.01050
 40 O    -0.01005   -0.00234   -0.01235
 41 O     0.00516    0.00671   -0.01329
 42 O     0.00896    0.00832   -0.01633
 43 Rh    0.10450   -0.03775    0.06371
 44 Rh   -0.11404    0.24159    0.09463
 45 O     0.74358    0.11288   -1.69560
 46 O    -0.26549   -0.05876   -0.58086
 47 O     0.01725   -0.00126   -0.05066
 48 O    -0.00016    0.02718    1.17812
 49 Rh    0.00184   -0.00242   -0.93749
 50 Rh    0.00025    0.00064    1.09982
 51 O    -1.23230   -0.01419   -0.63453
 52 O     1.23183   -0.01411   -0.63445
 53 O    -0.00074    0.00804   -0.70050
 54 O    -0.00069    0.01241    0.66965
 55 Rh    0.00034   -0.00119   -0.02648
 56 Rh    0.00235    0.04753    0.30219
 57 O    -1.06084   -0.01352    0.04104
 58 O     1.06250   -0.01415    0.04607
 59 O    -0.00473    0.05544   -0.29620
 60 O     0.00482   -0.03773   -0.02577
 61 Rh   -0.00663   -0.04773   -0.02953
 62 Rh    0.00480   -0.02322   -0.00728
 63 O     0.00341    0.01307    0.00167
 64 O    -0.00403    0.01001    0.00605
 65 O    -0.00112    0.01029    0.03756
 66 O     0.00184   -0.00339   -0.00429
 67 Rh    0.02057    0.00801    0.07910
 68 Rh   -0.02013    0.02706    0.01795
 69 O    -0.00174    0.00065   -0.03553
 70 O    -0.00073    0.01191   -0.02399
 71 O    -0.00156   -0.01164   -0.04892
 72 N     0.05796    1.10216    1.24859
 73 N    -0.39819   -0.92588    2.20350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.414085    2.145304   23.005453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.648780    3.240872   23.178713    ( 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  11:00:58  -2.53   +inf  -455.207195    2      1      
iter:   2  11:04:39  -3.08  -2.81  -456.378164    2      1      
iter:   3  11:08:24  -3.46  -2.00  -455.174367    3      1      
iter:   4  11:12:07  -4.01  -3.34  -455.169442    3      1      
iter:   5  11:15:51  -4.43  -3.52  -455.169923    3      1      
iter:   6  11:19:34  -4.41  -3.60  -455.167912    2      1      
iter:   7  11:23:17  -4.44  -3.64  -455.169139    2      1      
iter:   8  11:27:03  -5.02  -3.81  -455.168296    2      1      
iter:   9  11:30:47  -5.36  -3.96  -455.169940    2      1      
iter:  10  11:34:32  -5.76  -3.92  -455.168708    2      1      
iter:  11  11:38:18  -5.68  -4.03  -455.169225    2      1      
iter:  12  11:42:02  -5.99  -4.16  -455.168661    2      1      
iter:  13  11:45:48  -6.20  -4.32  -455.169095    2      1      
iter:  14  11:49:32  -6.52  -4.42  -455.168720    2      1      
iter:  15  11:53:17  -6.90  -4.30  -455.169016    2      1      
iter:  16  11:57:00  -6.83  -4.56  -455.168725    2      1      
iter:  17  12:00:44  -7.06  -4.47  -455.168909    2      1      
iter:  18  12:04:27  -7.24  -4.64  -455.168731    2      1      
iter:  19  12:08:03  -7.39  -4.73  -455.168968    2      1      
iter:  20  12:11:38  -7.62  -4.64  -455.168736    2      1      

Converged after 20 iterations.

Dipole moment: (-59.371939, -37.733905, 0.019656) |e|*Ang

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

Kinetic:       +102.927651
Potential:     -257.030595
External:        +0.000000
XC:            -322.958237
Entropy (-ST):   -1.765895
Local:          +22.775393
--------------------------
Free energy:   -456.051684
Extrapolated:  -455.168736

Fermi level: -6.35101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.55954    0.19766
  0   328     -6.33981    0.10490
  0   329     -6.30804    0.08760
  0   330     -6.24050    0.05529

  1   327     -6.48597    0.35292
  1   328     -6.41491    0.29091
  1   329     -6.37378    0.24742
  1   330     -6.33715    0.20686



Forces in eV/Ang:
  0 O    -0.00018   -0.02240    1.18224
  1 Rh    0.00026   -0.01100   -0.94731
  2 Rh    0.00040   -0.00109    1.09918
  3 O    -1.20319   -0.00002   -0.63144
  4 O     1.20302    0.00003   -0.63154
  5 O     0.00031   -0.01822   -0.66179
  6 O    -0.00103   -0.01675    0.66753
  7 Rh   -0.00085    0.00990   -0.04315
  8 Rh    0.00130   -0.00351    0.33665
  9 O    -1.00634    0.00794    0.03870
 10 O     1.00803    0.00589    0.04295
 11 O    -0.00599   -0.03112   -0.27376
 12 O     0.00474   -0.01696    0.01356
 13 Rh   -0.01377    0.09817    0.01147
 14 Rh    0.00701    0.02262    0.00683
 15 O     0.01532    0.00155    0.00314
 16 O    -0.01629    0.00253    0.00081
 17 O     0.00119   -0.10382   -0.41247
 18 O    -0.00169    0.00977    0.00867
 19 Rh    0.01554    0.02156    0.11023
 20 Rh   -0.09146   -0.60543   -1.09733
 21 O    -0.07286    0.11949    0.04890
 22 O     0.08032    0.10006    0.10302
 23 O    -0.00230   -0.02109   -0.07682
 24 O    -0.00062   -0.00408    1.20116
 25 Rh    0.00031    0.01173   -0.93310
 26 Rh    0.00030    0.00034    1.08794
 27 O    -1.23202    0.01422   -0.63528
 28 O     1.23201    0.01413   -0.63528
 29 O    -0.00216    0.01404   -0.69117
 30 O    -0.00020    0.00528    0.74873
 31 Rh   -0.00027   -0.00990   -0.02150
 32 Rh    0.00439   -0.05581    0.27418
 33 O    -1.04704    0.00486    0.02318
 34 O     1.04903    0.00680    0.02785
 35 O    -0.00433   -0.02063   -0.32160
 36 O     0.00329    0.02678    0.00648
 37 Rh    0.00068   -0.01683    0.01032
 38 Rh    0.00522   -0.01011    0.00637
 39 O     0.00184   -0.00989   -0.00863
 40 O    -0.00966   -0.00263   -0.01031
 41 O     0.00449    0.00237   -0.01710
 42 O     0.00931    0.00806   -0.01630
 43 Rh    0.09393   -0.03826    0.06226
 44 Rh   -0.10186    0.22478    0.08802
 45 O     0.68070    0.12058   -1.57951
 46 O    -0.23920   -0.04965   -0.54293
 47 O     0.01750    0.00160   -0.05458
 48 O    -0.00017    0.02723    1.17873
 49 Rh    0.00177   -0.00215   -0.93725
 50 Rh    0.00025    0.00069    1.09980
 51 O    -1.23226   -0.01413   -0.63417
 52 O     1.23181   -0.01405   -0.63409
 53 O    -0.00070    0.00774   -0.70039
 54 O    -0.00069    0.01243    0.66826
 55 Rh    0.00029   -0.00091   -0.02631
 56 Rh    0.00230    0.04852    0.30148
 57 O    -1.06095   -0.01348    0.04112
 58 O     1.06265   -0.01414    0.04608
 59 O    -0.00482    0.05554   -0.29672
 60 O     0.00475   -0.03415   -0.02454
 61 Rh   -0.00583   -0.04626   -0.02792
 62 Rh    0.00483   -0.02311   -0.00535
 63 O     0.00338    0.01309    0.00269
 64 O    -0.00411    0.01019    0.00695
 65 O    -0.00135    0.00976    0.03930
 66 O     0.00179   -0.00304   -0.00523
 67 Rh    0.02034    0.00838    0.08051
 68 Rh   -0.01911    0.02770    0.01759
 69 O    -0.00324   -0.00111   -0.03119
 70 O     0.00168    0.00929   -0.02129
 71 O    -0.00124   -0.01197   -0.05136
 72 N     0.18849    1.63476    1.19248
 73 N    -0.52870   -1.42107    1.89764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.412154    2.136941   23.015638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.653202    3.222437   23.209221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:31  -2.59   +inf  -455.272375    3      1      
iter:   2  12:27:18  -3.30  -2.94  -455.588723    3      1      
iter:   3  12:31:03  -3.66  -2.28  -455.291377    3      1      
iter:   4  12:34:48  -4.09  -2.89  -455.255853    3      1      
iter:   5  12:38:32  -4.42  -3.61  -455.257115    3      1      
iter:   6  12:42:18  -4.31  -3.45  -455.252270    3      1      
iter:   7  12:46:05  -4.58  -3.75  -455.252163    2      1      
iter:   8  12:49:51  -5.02  -3.70  -455.250888    2      1      
iter:   9  12:53:35  -5.45  -3.71  -455.251291    2      1      
iter:  10  12:57:19  -5.64  -3.88  -455.250119    2      1      
iter:  11  13:01:05  -6.02  -3.93  -455.251424    2      1      
iter:  12  13:04:48  -5.85  -3.98  -455.249827    2      1      
iter:  13  13:08:34  -5.86  -3.97  -455.250337    2      1      
iter:  14  13:12:19  -6.14  -4.34  -455.250341    2      1      
iter:  15  13:16:04  -6.40  -4.17  -455.250742    2      1      
iter:  16  13:19:49  -6.73  -4.14  -455.250366    2      1      
iter:  17  13:23:31  -6.74  -4.50  -455.250836    2      1      
iter:  18  13:27:08  -7.14  -4.41  -455.250298    2      1      
iter:  19  13:30:43  -7.14  -4.61  -455.250577    2      1      
iter:  20  13:34:20  -7.21  -4.68  -455.250530    2      1      
iter:  21  13:37:59  -7.39  -4.77  -455.250639    2      1      
iter:  22  13:41:33  -7.52  -4.44  -455.250453    2      1      

Converged after 22 iterations.

Dipole moment: (-59.372220, -37.743738, 0.031781) |e|*Ang

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

Kinetic:       +103.024910
Potential:     -257.181322
External:        +0.000000
XC:            -322.991082
Entropy (-ST):   -1.765766
Local:          +22.779924
--------------------------
Free energy:   -456.133335
Extrapolated:  -455.250453

Fermi level: -6.34065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54946    0.19772
  0   328     -6.32899    0.10464
  0   329     -6.29783    0.08768
  0   330     -6.23007    0.05526

  1   327     -6.47556    0.35288
  1   328     -6.40460    0.29095
  1   329     -6.36305    0.24701
  1   330     -6.32676    0.20681



Forces in eV/Ang:
  0 O    -0.00018   -0.02222    1.18195
  1 Rh    0.00024   -0.01037   -0.94726
  2 Rh    0.00039   -0.00057    1.09890
  3 O    -1.20312    0.00009   -0.63142
  4 O     1.20296    0.00014   -0.63149
  5 O     0.00035   -0.01798   -0.66139
  6 O    -0.00098   -0.01652    0.66722
  7 Rh   -0.00086    0.01043   -0.04312
  8 Rh    0.00112   -0.00275    0.33653
  9 O    -1.00617    0.00793    0.03850
 10 O     1.00785    0.00596    0.04272
 11 O    -0.00598   -0.03076   -0.27369
 12 O     0.00466   -0.01656    0.01254
 13 Rh   -0.01246    0.08819    0.01046
 14 Rh    0.00689    0.02363    0.00549
 15 O     0.01503    0.00170    0.00253
 16 O    -0.01562    0.00244   -0.00004
 17 O     0.00047   -0.09318   -0.38920
 18 O    -0.00104    0.00941    0.00926
 19 Rh    0.01516    0.02242    0.10581
 20 Rh   -0.09387   -0.58046   -1.06120
 21 O    -0.07136    0.11871    0.05038
 22 O     0.07953    0.10060    0.10032
 23 O    -0.00206   -0.01901   -0.07155
 24 O    -0.00060   -0.00428    1.20092
 25 Rh    0.00030    0.01175   -0.93311
 26 Rh    0.00030   -0.00004    1.08768
 27 O    -1.23197    0.01425   -0.63497
 28 O     1.23196    0.01417   -0.63495
 29 O    -0.00209    0.01403   -0.69067
 30 O    -0.00021    0.00507    0.74838
 31 Rh   -0.00035   -0.00966   -0.02151
 32 Rh    0.00439   -0.05685    0.27416
 33 O    -1.04698    0.00489    0.02313
 34 O     1.04897    0.00682    0.02779
 35 O    -0.00437   -0.02093   -0.32139
 36 O     0.00320    0.02525    0.00452
 37 Rh    0.00160   -0.01066    0.01145
 38 Rh    0.00507   -0.01045    0.00437
 39 O     0.00156   -0.01002   -0.00872
 40 O    -0.00866   -0.00295   -0.01059
 41 O     0.00435   -0.00302   -0.02055
 42 O     0.00966    0.00801   -0.01515
 43 Rh    0.08329   -0.03834    0.05969
 44 Rh   -0.08968    0.21249    0.07986
 45 O     0.62016    0.11996   -1.47251
 46 O    -0.20576   -0.04538   -0.49047
 47 O     0.01792   -0.00011   -0.05005
 48 O    -0.00016    0.02722    1.17824
 49 Rh    0.00168   -0.00278   -0.93711
 50 Rh    0.00026    0.00056    1.09923
 51 O    -1.23220   -0.01428   -0.63408
 52 O     1.23176   -0.01421   -0.63398
 53 O    -0.00065    0.00740   -0.69982
 54 O    -0.00068    0.01240    0.66826
 55 Rh    0.00021   -0.00174   -0.02629
 56 Rh    0.00230    0.04919    0.30043
 57 O    -1.06069   -0.01351    0.04112
 58 O     1.06245   -0.01421    0.04602
 59 O    -0.00491    0.05545   -0.29644
 60 O     0.00448   -0.03152   -0.02441
 61 Rh   -0.00506   -0.04482   -0.02685
 62 Rh    0.00480   -0.02344   -0.00664
 63 O     0.00308    0.01297    0.00200
 64 O    -0.00389    0.01030    0.00606
 65 O    -0.00166    0.00904    0.03722
 66 O     0.00176   -0.00285   -0.00493
 67 Rh    0.01915    0.00746    0.07655
 68 Rh   -0.01811    0.02825    0.01971
 69 O    -0.00415   -0.00391   -0.02825
 70 O     0.00365    0.00567   -0.01967
 71 O    -0.00110   -0.01181   -0.04826
 72 N     0.10005    1.13244    1.10876
 73 N    -0.41685   -0.99357    1.94127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    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      3.408661    2.123333   23.027125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.659114    3.205759   23.245094    ( 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  13:49:54  -2.47   +inf  -455.400262    2      1      
iter:   2  13:53:41  -2.91  -2.68  -457.710250    2      1      
iter:   3  13:57:27  -3.27  -1.85  -455.333394    2      1      
iter:   4  14:01:11  -3.89  -3.40  -455.330267    3      1      
iter:   5  14:04:56  -4.34  -3.49  -455.331408    3      1      
iter:   6  14:08:39  -4.48  -3.48  -455.328446    3      1      
iter:   7  14:12:24  -4.43  -3.53  -455.328656    2      1      
iter:   8  14:16:10  -4.76  -3.78  -455.328615    2      1      
iter:   9  14:19:54  -5.12  -4.05  -455.330123    2      1      
iter:  10  14:23:40  -5.72  -3.93  -455.328575    2      1      
iter:  11  14:27:24  -5.74  -4.05  -455.328957    2      1      
iter:  12  14:31:10  -5.97  -4.34  -455.329093    2      1      
iter:  13  14:34:57  -6.39  -4.38  -455.329074    2      1      
iter:  14  14:38:43  -6.51  -4.20  -455.328797    2      1      
iter:  15  14:42:27  -6.62  -4.15  -455.329405    2      1      
iter:  16  14:45:46  -6.80  -4.39  -455.328852    2      1      
iter:  17  14:48:46  -7.18  -4.54  -455.328986    2      1      
iter:  18  14:51:43  -7.40  -4.80  -455.329083    2      1      
iter:  19  14:54:41  -7.45  -4.87  -455.329088    2      1      

Converged after 19 iterations.

Dipole moment: (-59.373021, -37.749931, 0.036754) |e|*Ang

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

Kinetic:       +101.875223
Potential:     -256.355020
External:        +0.000000
XC:            -322.748666
Entropy (-ST):   -1.766022
Local:          +22.782385
--------------------------
Free energy:   -456.212099
Extrapolated:  -455.329088

Fermi level: -6.33731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54593    0.19768
  0   328     -6.32530    0.10445
  0   329     -6.29442    0.08764
  0   330     -6.22677    0.05527

  1   327     -6.47213    0.35282
  1   328     -6.40148    0.29118
  1   329     -6.35981    0.24712
  1   330     -6.32349    0.20690



Forces in eV/Ang:
  0 O    -0.00019   -0.02238    1.18175
  1 Rh    0.00022   -0.01053   -0.95019
  2 Rh    0.00038   -0.00089    1.09620
  3 O    -1.20274    0.00003   -0.63162
  4 O     1.20259    0.00008   -0.63168
  5 O     0.00041   -0.01805   -0.66094
  6 O    -0.00095   -0.01658    0.66474
  7 Rh   -0.00087    0.00994   -0.04529
  8 Rh    0.00090   -0.00335    0.33445
  9 O    -1.00611    0.00786    0.03762
 10 O     1.00780    0.00595    0.04183
 11 O    -0.00599   -0.03096   -0.27472
 12 O     0.00455   -0.01647    0.01159
 13 Rh   -0.01087    0.07776    0.00900
 14 Rh    0.00688    0.02347    0.00589
 15 O     0.01481    0.00179    0.00292
 16 O    -0.01510    0.00226    0.00019
 17 O     0.00067   -0.07765   -0.36554
 18 O    -0.00037    0.00927    0.00924
 19 Rh    0.01503    0.02208    0.10079
 20 Rh   -0.09429   -0.54606   -0.98468
 21 O    -0.07125    0.11439    0.04556
 22 O     0.08036    0.10036    0.09226
 23 O     0.00056   -0.02153   -0.07529
 24 O    -0.00058   -0.00420    1.20066
 25 Rh    0.00029    0.01158   -0.93614
 26 Rh    0.00029    0.00020    1.08491
 27 O    -1.23160    0.01423   -0.63529
 28 O     1.23158    0.01415   -0.63526
 29 O    -0.00205    0.01422   -0.68995
 30 O    -0.00020    0.00513    0.74604
 31 Rh   -0.00041   -0.00973   -0.02369
 32 Rh    0.00440   -0.05672    0.27206
 33 O    -1.04705    0.00487    0.02233
 34 O     1.04904    0.00679    0.02700
 35 O    -0.00440   -0.02082   -0.32240
 36 O     0.00306    0.02431    0.00308
 37 Rh    0.00269   -0.00732    0.01239
 38 Rh    0.00500   -0.01012    0.00409
 39 O     0.00149   -0.01026   -0.00726
 40 O    -0.00810   -0.00318   -0.00906
 41 O     0.00382   -0.00668   -0.02635
 42 O     0.00986    0.00733   -0.01409
 43 Rh    0.07492   -0.03838    0.05448
 44 Rh   -0.07933    0.19808    0.07297
 45 O     0.56428    0.12204   -1.36518
 46 O    -0.18370   -0.03846   -0.45647
 47 O     0.01815    0.00280   -0.05295
 48 O    -0.00017    0.02727    1.17814
 49 Rh    0.00161   -0.00238   -0.93995
 50 Rh    0.00026    0.00064    1.09674
 51 O    -1.23182   -0.01419   -0.63432
 52 O     1.23140   -0.01412   -0.63421
 53 O    -0.00060    0.00709   -0.69899
 54 O    -0.00068    0.01245    0.66571
 55 Rh    0.00015   -0.00128   -0.02847
 56 Rh    0.00223    0.05028    0.29734
 57 O    -1.06055   -0.01342    0.04041
 58 O     1.06236   -0.01415    0.04524
 59 O    -0.00498    0.05557   -0.29752
 60 O     0.00434   -0.02764   -0.02356
 61 Rh   -0.00432   -0.04328   -0.02593
 62 Rh    0.00483   -0.02333   -0.00657
 63 O     0.00287    0.01298    0.00233
 64 O    -0.00379    0.01045    0.00620
 65 O    -0.00177    0.00885    0.03624
 66 O     0.00164   -0.00233   -0.00466
 67 Rh    0.01881    0.00814    0.07362
 68 Rh   -0.01711    0.02776    0.01751
 69 O    -0.00493   -0.00509   -0.02651
 70 O     0.00528    0.00367   -0.01953
 71 O    -0.00065   -0.01219   -0.05030
 72 N     0.25608    1.70702    1.10869
 73 N    -0.53196   -1.53890    1.63408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    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      3.406105    2.115188   23.039835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.666722    3.187589   23.278506    ( 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  15:07:14  -2.51   +inf  -455.548421    3      1      
iter:   2  15:10:39  -2.57  -2.45  -462.206963    3      1      
iter:   3  15:14:03  -2.94  -1.66  -455.475082    3      1      
iter:   4  15:17:27  -3.51  -2.75  -455.414634    3      1      
iter:   5  15:20:51  -4.09  -3.44  -455.415054    3      1      
iter:   6  15:24:16  -4.29  -3.45  -455.409540    2      1      
iter:   7  15:27:40  -4.37  -3.84  -455.408691    3      1      
iter:   8  15:31:02  -4.91  -3.78  -455.409044    2      1      
iter:   9  15:34:26  -5.13  -3.80  -455.407953    2      1      
iter:  10  15:37:49  -5.39  -3.30  -455.408360    2      1      
iter:  11  15:41:12  -5.60  -3.96  -455.408311    2      1      
iter:  12  15:44:35  -5.93  -3.83  -455.407685    2      1      
iter:  13  15:47:58  -6.10  -4.10  -455.407911    2      1      
iter:  14  15:51:22  -6.21  -4.11  -455.408031    2      1      
iter:  15  15:54:45  -6.61  -4.38  -455.407756    2      1      
iter:  16  15:58:08  -6.53  -4.21  -455.408827    2      1      
iter:  17  16:01:33  -6.87  -4.04  -455.408117    2      1      
iter:  18  16:04:53  -7.10  -4.50  -455.408097    2      1      
iter:  19  16:08:14  -7.27  -4.50  -455.408184    2      1      
iter:  20  16:11:34  -7.30  -4.69  -455.408297    2      1      
