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

User:   hao@node037.cluster
Date:   Fri Dec  3 20:20:23 2021
Arch:   x86_64
Pid:    73577
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Rh as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3226499.794934

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 89.50 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219660    4.450551   25.061244    ( 0.0000,  0.0000,  0.0000)
  73 O      3.026767    4.457093   23.865842    ( 0.0000,  0.0000,  0.0000)
  74 N      3.495812    4.503901   26.154601    ( 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  20:24:43  +0.80   +inf  -580.541053    3      1      
iter:   2  20:27:55  -0.13  -1.03  -537.966478    37     1      
iter:   3  20:31:07  +0.63  -1.09  -1192.620941    38     1      
iter:   4  20:34:20  -0.17  -0.79  -632.109621    35     1      
iter:   5  20:37:33  -0.29  -1.11  -472.017553    39     1      
iter:   6  20:40:46  -0.96  -1.44  -463.078084    35     1      
iter:   7  20:43:59  -1.08  -1.48  -475.674698    4      1      
iter:   8  20:47:11  -1.49  -1.36  -469.698928    4      1      
iter:   9  20:50:25  -1.84  -1.43  -468.208228    36     1      
iter:  10  20:53:50  -1.71  -1.42  -463.650727    4      1      
iter:  11  20:57:14  -1.82  -1.49  -462.708657    34     1      
iter:  12  21:00:38  -2.18  -1.54  -461.518679    3      1      
iter:  13  21:04:01  -2.46  -1.56  -461.082697    3      1      
iter:  14  21:07:26  -2.15  -1.61  -461.678660    3      1      
iter:  15  21:10:51  -1.89  -1.69  -461.034879    36     1      
iter:  16  21:14:14  -2.03  -1.88  -460.502466    3      1      
iter:  17  21:17:38  -2.37  -2.17  -461.253637    3      1      
iter:  18  21:21:01  -2.50  -1.97  -460.467638    3      1      
iter:  19  21:24:22  -2.63  -2.28  -460.493095    3      1      
iter:  20  21:27:41  -2.78  -2.30  -460.638553    3      1      
iter:  21  21:30:55  -2.93  -2.23  -460.712952    3      1      
iter:  22  21:34:19  -3.10  -2.23  -460.437684    3      1      
iter:  23  21:37:43  -3.16  -2.50  -460.425774    3      1      
iter:  24  21:41:08  -3.41  -2.67  -460.433197    3      1      
iter:  25  21:44:31  -3.52  -2.64  -460.403410    2      1      
iter:  26  21:47:56  -3.81  -2.79  -460.402261    2      1      
iter:  27  21:51:19  -3.92  -2.80  -460.391123    3      1      
iter:  28  21:54:42  -4.13  -2.99  -460.414119    3      1      
iter:  29  21:58:05  -4.08  -2.78  -460.389354    3      1      
iter:  30  22:01:29  -4.04  -3.08  -460.397972    3      1      
iter:  31  22:04:52  -4.39  -3.05  -460.391470    3      1      
iter:  32  22:08:17  -4.79  -3.34  -460.389500    2      1      
iter:  33  22:11:40  -4.98  -3.59  -460.388796    2      1      
iter:  34  22:15:01  -5.39  -3.84  -460.388354    2      1      
iter:  35  22:18:24  -5.52  -3.83  -460.388411    2      1      
iter:  36  22:21:37  -5.69  -3.89  -460.388164    2      1      
iter:  37  22:24:48  -5.72  -3.98  -460.388335    2      1      
iter:  38  22:28:07  -5.81  -4.10  -460.388384    2      1      
iter:  39  22:31:29  -5.97  -4.25  -460.388139    2      1      
iter:  40  22:34:51  -6.25  -4.19  -460.388207    2      1      
iter:  41  22:38:14  -6.42  -4.46  -460.388283    2      1      
iter:  42  22:41:38  -6.53  -4.48  -460.388186    2      1      
iter:  43  22:45:01  -6.68  -4.48  -460.388248    2      1      
iter:  44  22:48:25  -6.86  -4.61  -460.388259    2      1      
iter:  45  22:51:50  -7.03  -4.64  -460.388236    2      1      
iter:  46  22:55:12  -7.08  -4.68  -460.388300    2      1      
iter:  47  22:58:37  -7.23  -4.57  -460.388302    2      1      
iter:  48  23:02:01  -7.53  -5.01  -460.388256    2      1      

Converged after 48 iterations.

Dipole moment: (-93.873006, -51.907492, 0.345778) |e|*Ang

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

Kinetic:       +106.770319
Potential:     -261.462635
External:        +0.000000
XC:            -328.046850
Entropy (-ST):   -1.827386
Local:          +23.264602
--------------------------
Free energy:   -461.301950
Extrapolated:  -460.388256

Fermi level: -6.06739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.26524    0.19523
  0   331     -6.06746    0.11115
  0   332     -6.02790    0.08945
  0   333     -6.00735    0.07872

  1   330     -6.19064    0.34411
  1   331     -6.13001    0.28961
  1   332     -6.08061    0.23688
  1   333     -6.05574    0.20929



Forces in eV/Ang:
  0 O    -0.00213   -0.02325    1.17329
  1 Rh    0.00966    0.01077   -0.94684
  2 Rh   -0.00611   -0.00068    1.10656
  3 O    -1.20612    0.00090   -0.63207
  4 O     1.20325    0.00071   -0.63360
  5 O    -0.02018   -0.03521   -0.70317
  6 O     0.00598   -0.01136    0.66476
  7 Rh    0.01354   -0.02924   -0.05213
  8 Rh    0.05725    0.04171    0.19195
  9 O    -0.99946    0.00303    0.00309
 10 O     1.01879    0.00448    0.06844
 11 O     0.02637   -0.04546   -0.29339
 12 O    -0.03647    0.00533    0.12222
 13 Rh    0.08072   -0.30132    0.14232
 14 Rh   -0.04315    0.26260   -0.03876
 15 O    -0.10617   -0.04877   -0.04735
 16 O     0.02105   -0.07613   -0.05939
 17 O    -0.00990    0.12178   -0.13386
 18 O    -0.01222   -0.00412   -0.01372
 19 Rh    0.22431   -0.15851   -0.08197
 20 Rh   -0.16368    0.10615   -0.14141
 21 O     0.10855    0.12667    0.09814
 22 O     0.04813   -0.17993    0.00885
 23 O    -0.06365    0.14780    0.05400
 24 O    -0.00133   -0.00330    1.19941
 25 Rh    0.00934   -0.00966   -0.93741
 26 Rh   -0.00674   -0.00076    1.09020
 27 O    -1.23334    0.01378   -0.63545
 28 O     1.23061    0.01400   -0.63693
 29 O    -0.01611    0.00167   -0.65500
 30 O     0.00712   -0.00121    0.74950
 31 Rh    0.02215    0.02053   -0.02950
 32 Rh    0.04602   -0.00710    0.18881
 33 O    -1.03449    0.02413   -0.02171
 34 O     1.05398    0.01668    0.03626
 35 O     0.00535    0.02085   -0.28609
 36 O     0.05856    0.14754    0.10852
 37 Rh    0.05046   -0.30315    0.19866
 38 Rh    0.01491   -0.04883   -0.15975
 39 O    -0.03787    0.08722    0.07206
 40 O    -0.02822    0.27262   -0.09681
 41 O    -0.04920   -0.03472    0.45143
 42 O     0.01061    0.14603   -0.02921
 43 Rh    0.02598   -0.19370   -0.10394
 44 Rh   -0.10142    0.24324   -3.01407
 45 O     0.24292   -0.39600    0.70471
 46 O    -0.15883   -0.08367    0.73493
 47 O     0.00624   -0.11748    0.28912
 48 O    -0.00170    0.01833    1.17438
 49 Rh    0.00951    0.01440   -0.93437
 50 Rh   -0.00592    0.00011    1.10632
 51 O    -1.23310   -0.01357   -0.63495
 52 O     1.23053   -0.01362   -0.63655
 53 O    -0.01911   -0.00731   -0.70577
 54 O     0.00631    0.02192    0.66439
 55 Rh    0.01625   -0.01753   -0.01308
 56 Rh    0.06019    0.07290    0.40164
 57 O    -1.04559   -0.00251    0.00929
 58 O     1.06266    0.00035    0.06462
 59 O     0.02824    0.08995   -0.24997
 60 O    -0.00719   -0.24278   -0.27471
 61 Rh   -0.03099    0.39073    0.04408
 62 Rh   -0.01626   -0.22335   -0.14987
 63 O     0.01103    0.05087    0.00693
 64 O    -0.04827   -0.08376    0.00932
 65 O    -0.00922   -0.03185   -0.06575
 66 O    -0.03109   -0.09688   -0.10932
 67 Rh   -0.12802    0.23881   -0.18559
 68 Rh   -0.11781   -0.06933    0.10198
 69 O     0.14942    0.22437    0.54009
 70 O    -0.05216   -0.06917    0.64274
 71 O    -0.01216   -0.04815    0.30864
 72 N     0.38026    0.35543   -1.88638
 73 O    -0.26754   -0.21206    1.03443
 74 N    -0.12378   -0.09488    0.95772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223929    4.454628   25.039609    ( 0.0000,  0.0000,  0.0000)
  73 O      3.024167    4.455582   23.877557    ( 0.0000,  0.0000,  0.0000)
  74 N      3.493865    4.502073   26.165083    ( 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  23:44:03  -2.34   +inf  -460.699916    3      1      
iter:   2  23:47:26  -2.58  -2.43  -465.477229    3      1      
iter:   3  23:50:49  -2.80  -1.69  -460.555888    2      1      
iter:   4  23:54:09  -3.03  -2.51  -460.580134    3      1      
iter:   5  23:57:31  -3.05  -2.47  -460.395497    3      1      
iter:   6  00:01:03  -3.74  -3.07  -460.393067    3      1      
iter:   7  00:04:23  -4.16  -2.99  -460.385741    3      1      
iter:   8  00:07:43  -4.02  -3.28  -460.384021    3      1      
iter:   9  00:11:03  -4.13  -3.14  -460.376134    3      1      
iter:  10  00:14:23  -4.02  -3.53  -460.380681    3      1      
iter:  11  00:17:33  -4.67  -3.35  -460.378454    3      1      
iter:  12  00:20:43  -4.70  -3.32  -460.375444    2      1      
iter:  13  00:23:56  -4.97  -3.53  -460.376528    2      1      
iter:  14  00:27:18  -5.42  -3.66  -460.375564    2      1      
iter:  15  00:30:39  -5.51  -4.06  -460.375454    2      1      
iter:  16  00:34:00  -5.52  -4.11  -460.375914    2      1      
iter:  17  00:37:22  -5.75  -4.15  -460.375244    2      1      
iter:  18  00:40:44  -6.17  -3.97  -460.375434    2      1      
iter:  19  00:44:05  -6.75  -4.26  -460.375694    2      1      
iter:  20  00:47:26  -6.74  -4.23  -460.375354    2      1      
iter:  21  00:50:48  -6.70  -4.28  -460.375350    2      1      
iter:  22  00:54:10  -6.70  -4.50  -460.375487    2      1      
iter:  23  00:57:33  -6.92  -4.72  -460.375406    2      1      
iter:  24  01:00:57  -7.32  -4.59  -460.375546    2      1      
iter:  25  01:04:19  -6.98  -4.27  -460.375738    2      1      
iter:  26  01:07:41  -7.38  -4.36  -460.375508    2      1      
iter:  27  01:11:04  -7.61  -4.86  -460.375507    2      1      

Converged after 27 iterations.

Dipole moment: (-93.881510, -51.904596, 0.259877) |e|*Ang

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

Kinetic:       +106.110600
Potential:     -260.892955
External:        +0.000000
XC:            -327.931431
Entropy (-ST):   -1.827287
Local:          +23.251923
--------------------------
Free energy:   -461.289151
Extrapolated:  -460.375507

Fermi level: -6.14205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.33995    0.19524
  0   331     -6.14219    0.11119
  0   332     -6.10253    0.08944
  0   333     -6.08160    0.07852

  1   330     -6.26531    0.34412
  1   331     -6.20474    0.28968
  1   332     -6.15539    0.23702
  1   333     -6.13046    0.20936



Forces in eV/Ang:
  0 O    -0.00214   -0.02327    1.17502
  1 Rh    0.00968    0.01077   -0.95006
  2 Rh   -0.00610   -0.00070    1.10536
  3 O    -1.20617    0.00089   -0.63178
  4 O     1.20329    0.00071   -0.63334
  5 O    -0.02014   -0.03521   -0.70187
  6 O     0.00575   -0.01132    0.66385
  7 Rh    0.01348   -0.02924   -0.05164
  8 Rh    0.05718    0.04171    0.19216
  9 O    -0.99967    0.00302    0.00338
 10 O     1.01905    0.00448    0.06865
 11 O     0.02660   -0.04541   -0.29378
 12 O    -0.03659    0.00533    0.12255
 13 Rh    0.08057   -0.30125    0.14246
 14 Rh   -0.04309    0.26249   -0.03882
 15 O    -0.10608   -0.04878   -0.04746
 16 O     0.02094   -0.07614   -0.05970
 17 O    -0.00971    0.12289   -0.13376
 18 O    -0.01232   -0.00425   -0.01498
 19 Rh    0.22448   -0.15914   -0.07848
 20 Rh   -0.16290    0.09815   -0.14387
 21 O     0.10819    0.12690    0.09833
 22 O     0.04854   -0.17973    0.00896
 23 O    -0.06322    0.14789    0.04329
 24 O    -0.00134   -0.00329    1.20114
 25 Rh    0.00932   -0.00966   -0.94062
 26 Rh   -0.00673   -0.00076    1.08900
 27 O    -1.23339    0.01378   -0.63515
 28 O     1.23066    0.01400   -0.63667
 29 O    -0.01611    0.00167   -0.65376
 30 O     0.00686   -0.00121    0.74869
 31 Rh    0.02215    0.02045   -0.02902
 32 Rh    0.04600   -0.00707    0.18898
 33 O    -1.03474    0.02415   -0.02147
 34 O     1.05422    0.01672    0.03645
 35 O     0.00557    0.02085   -0.28657
 36 O     0.05859    0.14775    0.10913
 37 Rh    0.05130   -0.30462    0.19867
 38 Rh    0.01491   -0.04883   -0.15968
 39 O    -0.03770    0.08742    0.07197
 40 O    -0.02844    0.27266   -0.09720
 41 O    -0.04960   -0.03389    0.45408
 42 O     0.01070    0.14609   -0.03051
 43 Rh    0.02443   -0.19841   -0.10911
 44 Rh   -0.10610    0.24384   -3.03340
 45 O     0.24550   -0.39725    0.70576
 46 O    -0.16052   -0.08438    0.73585
 47 O     0.00803   -0.11817    0.28758
 48 O    -0.00171    0.01835    1.17610
 49 Rh    0.00949    0.01442   -0.93758
 50 Rh   -0.00591    0.00014    1.10512
 51 O    -1.23315   -0.01357   -0.63464
 52 O     1.23059   -0.01362   -0.63629
 53 O    -0.01907   -0.00735   -0.70447
 54 O     0.00608    0.02189    0.66346
 55 Rh    0.01624   -0.01747   -0.01261
 56 Rh    0.06014    0.07292    0.40191
 57 O    -1.04584   -0.00252    0.00953
 58 O     1.06291    0.00032    0.06483
 59 O     0.02847    0.08991   -0.25039
 60 O    -0.00731   -0.24280   -0.27444
 61 Rh   -0.03017    0.39155    0.04422
 62 Rh   -0.01619   -0.22322   -0.14989
 63 O     0.01118    0.05070    0.00681
 64 O    -0.04846   -0.08379    0.00903
 65 O    -0.00896   -0.03241   -0.06497
 66 O    -0.03110   -0.09684   -0.11049
 67 Rh   -0.12923    0.24438   -0.18844
 68 Rh   -0.11730   -0.06497    0.10133
 69 O     0.15171    0.22525    0.54028
 70 O    -0.05381   -0.06872    0.64269
 71 O    -0.01197   -0.04793    0.29710
 72 N     1.32609    0.43154    3.25093
 73 O    -0.53766   -0.17882   -1.12478
 74 N    -0.73407   -0.20498   -1.95487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.234409    4.459005   25.053486    ( 0.0000,  0.0000,  0.0000)
  73 O      3.019414    4.453437   23.874362    ( 0.0000,  0.0000,  0.0000)
  74 N      3.488465    4.500350   26.156038    ( 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  02:15:49  -2.57   +inf  -460.615202    33     1      
iter:   2  02:19:11  -2.69  -2.48  -464.062509    3      1      
iter:   3  02:22:33  -2.97  -1.80  -460.677544    3      1      
iter:   4  02:25:54  -3.37  -2.42  -460.481666    3      1      
iter:   5  02:29:16  -3.62  -2.89  -460.445114    3      1      
iter:   6  02:32:37  -3.44  -3.14  -460.429266    3      1      
iter:   7  02:35:57  -3.86  -3.29  -460.428690    3      1      
iter:   8  02:39:18  -4.43  -3.31  -460.424586    2      1      
iter:   9  02:42:39  -4.74  -3.49  -460.426845    3      1      
iter:  10  02:45:58  -4.44  -3.31  -460.426675    2      1      
iter:  11  02:49:19  -4.26  -3.09  -460.417598    3      1      
iter:  12  02:52:40  -4.28  -3.46  -460.416621    3      1      
iter:  13  02:56:01  -4.86  -3.62  -460.416622    3      1      
iter:  14  02:59:22  -5.28  -3.87  -460.416211    2      1      
iter:  15  03:02:34  -5.20  -3.65  -460.417643    3      1      
iter:  16  03:05:54  -5.40  -3.82  -460.416471    3      1      
iter:  17  03:09:14  -5.71  -3.76  -460.416238    3      1      
iter:  18  03:12:36  -5.83  -3.96  -460.416287    2      1      
iter:  19  03:15:57  -6.11  -4.13  -460.416531    2      1      
iter:  20  03:19:18  -6.32  -4.25  -460.416243    2      1      
iter:  21  03:22:40  -6.38  -4.17  -460.416739    2      1      
iter:  22  03:26:00  -6.82  -4.38  -460.416402    2      1      
iter:  23  03:29:19  -6.72  -4.25  -460.416449    2      1      
iter:  24  03:32:36  -6.70  -4.33  -460.416557    2      1      
iter:  25  03:35:54  -6.68  -4.62  -460.416759    2      1      
iter:  26  03:39:13  -6.95  -4.33  -460.416555    2      1      
iter:  27  03:42:29  -7.17  -4.60  -460.416687    2      1      
iter:  28  03:45:46  -6.75  -4.58  -460.416377    2      1      
iter:  29  03:49:03  -6.85  -4.34  -460.416535    2      1      
iter:  30  03:52:18  -7.06  -4.65  -460.416567    2      1      
iter:  31  03:55:30  -7.37  -5.01  -460.416594    2      1      
iter:  32  03:58:48  -7.67  -4.81  -460.416489    2      1      

Converged after 32 iterations.

Dipole moment: (-93.872022, -51.905494, 0.322656) |e|*Ang

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

Kinetic:       +107.503443
Potential:     -262.029604
External:        +0.000000
XC:            -328.233160
Entropy (-ST):   -1.826944
Local:          +23.256303
--------------------------
Free energy:   -461.329961
Extrapolated:  -460.416489

Fermi level: -6.08736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28536    0.19526
  0   331     -6.08752    0.11120
  0   332     -6.04789    0.08946
  0   333     -6.02665    0.07838

  1   330     -6.21073    0.34420
  1   331     -6.15002    0.28965
  1   332     -6.10026    0.23653
  1   333     -6.07579    0.20938



Forces in eV/Ang:
  0 O    -0.00213   -0.02322    1.17232
  1 Rh    0.00966    0.01077   -0.94757
  2 Rh   -0.00611   -0.00054    1.10704
  3 O    -1.20594    0.00090   -0.63198
  4 O     1.20306    0.00071   -0.63351
  5 O    -0.02020   -0.03519   -0.70257
  6 O     0.00599   -0.01128    0.66563
  7 Rh    0.01354   -0.02924   -0.05135
  8 Rh    0.05725    0.04207    0.19240
  9 O    -0.99955    0.00303    0.00350
 10 O     1.01889    0.00448    0.06880
 11 O     0.02642   -0.04535   -0.29316
 12 O    -0.03648    0.00617    0.12272
 13 Rh    0.08073   -0.30131    0.14335
 14 Rh   -0.04315    0.26284   -0.03809
 15 O    -0.10577   -0.04877   -0.04687
 16 O     0.02064   -0.07613   -0.05903
 17 O    -0.00987    0.12231   -0.13305
 18 O    -0.01222   -0.00405   -0.01459
 19 Rh    0.22438   -0.15849   -0.08137
 20 Rh   -0.16357    0.10455   -0.14133
 21 O     0.10878    0.12672    0.09663
 22 O     0.04790   -0.17980    0.00737
 23 O    -0.06350    0.14870    0.05532
 24 O    -0.00133   -0.00330    1.19850
 25 Rh    0.00933   -0.00947   -0.93815
 26 Rh   -0.00674   -0.00076    1.09079
 27 O    -1.23316    0.01383   -0.63530
 28 O     1.23043    0.01405   -0.63678
 29 O    -0.01612    0.00167   -0.65445
 30 O     0.00712   -0.00121    0.75029
 31 Rh    0.02215    0.02069   -0.02881
 32 Rh    0.04603   -0.00710    0.18932
 33 O    -1.03458    0.02416   -0.02134
 34 O     1.05408    0.01671    0.03660
 35 O     0.00533    0.02085   -0.28582
 36 O     0.05858    0.14757    0.10890
 37 Rh    0.05047   -0.30426    0.19965
 38 Rh    0.01486   -0.04882   -0.15897
 39 O    -0.03751    0.08729    0.07268
 40 O    -0.02861    0.27272   -0.09621
 41 O    -0.04872   -0.03463    0.45799
 42 O     0.01052    0.14605   -0.02994
 43 Rh    0.02574   -0.19493   -0.10446
 44 Rh   -0.10313    0.24260   -3.00998
 45 O     0.24318   -0.39569    0.70505
 46 O    -0.15908   -0.08248    0.73714
 47 O     0.00790   -0.11795    0.29518
 48 O    -0.00170    0.01830    1.17339
 49 Rh    0.00950    0.01421   -0.93511
 50 Rh   -0.00592   -0.00002    1.10679
 51 O    -1.23292   -0.01362   -0.63479
 52 O     1.23035   -0.01367   -0.63640
 53 O    -0.01912   -0.00734   -0.70519
 54 O     0.00631    0.02185    0.66526
 55 Rh    0.01625   -0.01771   -0.01237
 56 Rh    0.06019    0.07255    0.40214
 57 O    -1.04568   -0.00253    0.00967
 58 O     1.06275    0.00032    0.06498
 59 O     0.02828    0.08985   -0.24975
 60 O    -0.00719   -0.24360   -0.27432
 61 Rh   -0.03100    0.39181    0.04514
 62 Rh   -0.01627   -0.22361   -0.14919
 63 O     0.01137    0.05081    0.00754
 64 O    -0.04865   -0.08385    0.00989
 65 O    -0.00924   -0.03223   -0.06482
 66 O    -0.03111   -0.09699   -0.11019
 67 Rh   -0.12800    0.24014   -0.18629
 68 Rh   -0.11782   -0.06844    0.10186
 69 O     0.15027    0.22423    0.53975
 70 O    -0.05289   -0.07002    0.64282
 71 O    -0.01212   -0.04879    0.30964
 72 N     0.34506    0.28132   -0.69427
 73 O    -0.26982   -0.14683    0.20742
 74 N    -0.09666   -0.05188    0.59091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244243    4.465851   25.043929    ( 0.0000,  0.0000,  0.0000)
  73 O      3.014213    4.452592   23.877928    ( 0.0000,  0.0000,  0.0000)
  74 N      3.483136    4.496520   26.162518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:06:28  -2.72   +inf  -460.601453    3      1      
iter:   2  04:09:48  -2.66  -2.47  -466.491434    3      1      
iter:   3  04:13:09  -2.95  -1.67  -460.445767    3      1      
iter:   4  04:16:30  -3.52  -3.03  -460.447986    3      1      
iter:   5  04:19:51  -3.81  -2.98  -460.430812    3      1      
iter:   6  04:23:11  -4.11  -3.17  -460.425822    3      1      
iter:   7  04:26:32  -4.49  -3.25  -460.423005    3      1      
iter:   8  04:29:53  -4.90  -3.49  -460.423958    3      1      
iter:   9  04:33:11  -5.18  -3.77  -460.422331    3      1      
iter:  10  04:36:31  -4.96  -3.52  -460.423201    3      1      
iter:  11  04:39:52  -4.69  -3.75  -460.422734    3      1      
iter:  12  04:43:09  -5.32  -3.91  -460.422330    2      1      
iter:  13  04:46:19  -5.68  -3.95  -460.422252    2      1      
iter:  14  04:49:28  -5.94  -4.14  -460.421956    2      1      
iter:  15  04:52:40  -6.46  -4.29  -460.422502    2      1      
iter:  16  04:56:01  -6.29  -4.00  -460.422006    2      1      
iter:  17  04:59:22  -6.77  -4.39  -460.422121    2      1      
iter:  18  05:02:42  -6.90  -4.45  -460.422006    2      1      
iter:  19  05:06:03  -7.30  -4.57  -460.422146    2      1      
iter:  20  05:09:24  -7.37  -4.89  -460.422063    2      1      
iter:  21  05:12:44  -7.34  -4.66  -460.422189    2      1      
iter:  22  05:16:04  -7.72  -4.74  -460.422105    2      1      

Converged after 22 iterations.

Dipole moment: (-93.873029, -51.903498, 0.295331) |e|*Ang

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

Kinetic:       +106.896485
Potential:     -261.554496
External:        +0.000000
XC:            -328.107339
Entropy (-ST):   -1.826660
Local:          +23.256576
--------------------------
Free energy:   -461.335435
Extrapolated:  -460.422105

Fermi level: -6.11111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.30916    0.19527
  0   331     -6.11133    0.11123
  0   332     -6.07164    0.08946
  0   333     -6.04996    0.07816

  1   330     -6.23450    0.34423
  1   331     -6.17385    0.28973
  1   332     -6.12386    0.23637
  1   333     -6.09961    0.20947



Forces in eV/Ang:
  0 O    -0.00214   -0.02320    1.17426
  1 Rh    0.00966    0.01081   -0.94842
  2 Rh   -0.00610   -0.00050    1.10648
  3 O    -1.20625    0.00091   -0.63175
  4 O     1.20338    0.00072   -0.63330
  5 O    -0.02016   -0.03520   -0.70211
  6 O     0.00567   -0.01130    0.66383
  7 Rh    0.01353   -0.02919   -0.05159
  8 Rh    0.05724    0.04227    0.19199
  9 O    -0.99972    0.00303    0.00354
 10 O     1.01907    0.00449    0.06886
 11 O     0.02668   -0.04529   -0.29351
 12 O    -0.03660    0.00662    0.12321
 13 Rh    0.08072   -0.30128    0.14363
 14 Rh   -0.04315    0.26303   -0.03851
 15 O    -0.10588   -0.04878   -0.04724
 16 O     0.02075   -0.07613   -0.05950
 17 O    -0.00967    0.12278   -0.13304
 18 O    -0.01213   -0.00404   -0.01454
 19 Rh    0.22456   -0.15863   -0.08165
 20 Rh   -0.16333    0.10115   -0.14457
 21 O     0.10850    0.12675    0.09814
 22 O     0.04810   -0.17977    0.00866
 23 O    -0.06357    0.14797    0.04591
 24 O    -0.00134   -0.00331    1.20047
 25 Rh    0.00933   -0.00942   -0.93903
 26 Rh   -0.00673   -0.00079    1.09020
 27 O    -1.23349    0.01382   -0.63505
 28 O     1.23076    0.01404   -0.63654
 29 O    -0.01610    0.00165   -0.65408
 30 O     0.00677   -0.00124    0.74849
 31 Rh    0.02214    0.02074   -0.02897
 32 Rh    0.04604   -0.00714    0.18912
 33 O    -1.03480    0.02414   -0.02130
 34 O     1.05429    0.01671    0.03666
 35 O     0.00555    0.02083   -0.28624
 36 O     0.05857    0.14760    0.10918
 37 Rh    0.05065   -0.30510    0.19998
 38 Rh    0.01487   -0.04887   -0.15925
 39 O    -0.03768    0.08735    0.07230
 40 O    -0.02845    0.27270   -0.09673
 41 O    -0.04853   -0.03446    0.46342
 42 O     0.01057    0.14605   -0.02994
 43 Rh    0.02484   -0.19710   -0.10988
 44 Rh   -0.10277    0.24348   -3.01356
 45 O     0.24462   -0.39630    0.70325
 46 O    -0.16027   -0.08331    0.73489
 47 O     0.00778   -0.11789    0.28842
 48 O    -0.00171    0.01830    1.17532
 49 Rh    0.00950    0.01414   -0.93599
 50 Rh   -0.00591   -0.00003    1.10621
 51 O    -1.23326   -0.01362   -0.63456
 52 O     1.23068   -0.01367   -0.63618
 53 O    -0.01909   -0.00734   -0.70473
 54 O     0.00599    0.02189    0.66347
 55 Rh    0.01624   -0.01780   -0.01255
 56 Rh    0.06020    0.07241    0.40177
 57 O    -1.04589   -0.00252    0.00971
 58 O     1.06296    0.00032    0.06504
 59 O     0.02855    0.08981   -0.25013
 60 O    -0.00730   -0.24400   -0.27387
 61 Rh   -0.03083    0.39248    0.04555
 62 Rh   -0.01625   -0.22373   -0.14952
 63 O     0.01123    0.05076    0.00715
 64 O    -0.04850   -0.08384    0.00947
 65 O    -0.00899   -0.03251   -0.06466
 66 O    -0.03097   -0.09702   -0.11009
 67 Rh   -0.12850    0.24250   -0.19030
 68 Rh   -0.11781   -0.06677    0.09975
 69 O     0.15140    0.22494    0.53849
 70 O    -0.05369   -0.06932    0.64081
 71 O    -0.01219   -0.04831    0.30077
 72 N     0.54262    0.22289    1.30350
 73 O    -0.30535   -0.10918   -0.49643
 74 N    -0.26787   -0.07601   -0.70776

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266927    4.479309   25.048221    ( 0.0000,  0.0000,  0.0000)
  73 O      3.002536    4.450458   23.876593    ( 0.0000,  0.0000,  0.0000)
  74 N      3.470669    4.489044   26.161147    ( 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  05:41:56  -2.27   +inf  -460.479638    3      1      
iter:   2  05:45:06  -2.77  -2.80  -461.467960    3      1      
iter:   3  05:48:16  -3.19  -2.03  -460.453048    3      1      
iter:   4  05:51:26  -3.34  -3.19  -460.445376    3      1      
iter:   5  05:54:35  -3.50  -3.00  -460.443025    3      1      
iter:   6  05:57:45  -3.92  -3.14  -460.434724    2      1      
iter:   7  06:01:06  -4.49  -3.61  -460.434354    2      1      
iter:   8  06:04:27  -4.58  -3.56  -460.430363    3      1      
iter:   9  06:07:48  -4.87  -3.56  -460.439482    2      1      
iter:  10  06:11:07  -4.71  -3.13  -460.431340    3      1      
iter:  11  06:14:28  -4.95  -3.49  -460.429927    2      1      
iter:  12  06:17:49  -5.51  -3.86  -460.431003    3      1      
iter:  13  06:21:11  -5.81  -4.03  -460.430197    2      1      
iter:  14  06:24:33  -6.18  -4.05  -460.430463    2      1      
iter:  15  06:27:56  -6.10  -4.43  -460.430630    2      1      
iter:  16  06:31:18  -6.55  -4.25  -460.430348    2      1      
iter:  17  06:34:39  -6.33  -3.85  -460.430463    2      1      
iter:  18  06:38:05  -6.48  -4.60  -460.430593    2      1      
iter:  19  06:41:26  -6.97  -4.68  -460.430380    2      1      
iter:  20  06:44:47  -7.24  -4.68  -460.430566    2      1      
iter:  21  06:48:09  -7.41  -4.69  -460.430513    2      1      

Converged after 21 iterations.

Dipole moment: (-93.862435, -51.901542, 0.334860) |e|*Ang

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

Kinetic:       +107.189180
Potential:     -261.790572
External:        +0.000000
XC:            -328.170330
Entropy (-ST):   -1.825583
Local:          +23.254001
--------------------------
Free energy:   -461.343305
Extrapolated:  -460.430513

Fermi level: -6.07703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27549    0.19537
  0   331     -6.07745    0.11135
  0   332     -6.03753    0.08945
  0   333     -6.01516    0.07780

  1   330     -6.20061    0.34437
  1   331     -6.13977    0.28973
  1   332     -6.08927    0.23580
  1   333     -6.06559    0.20952



Forces in eV/Ang:
  0 O    -0.00212   -0.02336    1.17161
  1 Rh    0.00966    0.01082   -0.94836
  2 Rh   -0.00611   -0.00083    1.10561
  3 O    -1.20593    0.00091   -0.63243
  4 O     1.20304    0.00073   -0.63396
  5 O    -0.02015   -0.03541   -0.70227
  6 O     0.00611   -0.01146    0.66491
  7 Rh    0.01352   -0.02916   -0.05224
  8 Rh    0.05724    0.04191    0.19112
  9 O    -0.99937    0.00304    0.00322
 10 O     1.01869    0.00450    0.06848
 11 O     0.02630   -0.04556   -0.29344
 12 O    -0.03638    0.00678    0.12299
 13 Rh    0.08090   -0.30126    0.14296
 14 Rh   -0.04323    0.26234   -0.03986
 15 O    -0.10593   -0.04877   -0.04788
 16 O     0.02079   -0.07611   -0.05999
 17 O    -0.00989    0.12183   -0.13582
 18 O    -0.01205   -0.00426   -0.01386
 19 Rh    0.22460   -0.15816   -0.08396
 20 Rh   -0.16339    0.10356   -0.13848
 21 O     0.10860    0.12667    0.09871
 22 O     0.04779   -0.17972    0.00920
 23 O    -0.06357    0.14957    0.05732
 24 O    -0.00134   -0.00333    1.19754
 25 Rh    0.00935   -0.00982   -0.93898
 26 Rh   -0.00674   -0.00081    1.08916
 27 O    -1.23317    0.01371   -0.63588
 28 O     1.23043    0.01393   -0.63736
 29 O    -0.01608    0.00164   -0.65415
 30 O     0.00725   -0.00123    0.74978
 31 Rh    0.02214    0.02013   -0.02962
 32 Rh    0.04602   -0.00719    0.18842
 33 O    -1.03440    0.02407   -0.02163
 34 O     1.05390    0.01662    0.03630
 35 O     0.00526    0.02080   -0.28599
 36 O     0.05850    0.14745    0.10854
 37 Rh    0.04994   -0.30689    0.19823
 38 Rh    0.01492   -0.04886   -0.16064
 39 O    -0.03779    0.08714    0.07160
 40 O    -0.02828    0.27260   -0.09747
 41 O    -0.04777   -0.03515    0.46309
 42 O     0.01090    0.14609   -0.02903
 43 Rh    0.02533   -0.19661   -0.10531
 44 Rh   -0.09754    0.24447   -2.99291
 45 O     0.24375   -0.39816    0.70794
 46 O    -0.16056   -0.08391    0.74258
 47 O     0.00884   -0.11827    0.29947
 48 O    -0.00169    0.01847    1.17265
 49 Rh    0.00952    0.01453   -0.93593
 50 Rh   -0.00592    0.00032    1.10533
 51 O    -1.23293   -0.01351   -0.63540
 52 O     1.23035   -0.01356   -0.63701
 53 O    -0.01909   -0.00708   -0.70491
 54 O     0.00644    0.02205    0.66456
 55 Rh    0.01625   -0.01723   -0.01320
 56 Rh    0.06018    0.07278    0.40090
 57 O    -1.04549   -0.00246    0.00936
 58 O     1.06257    0.00039    0.06466
 59 O     0.02818    0.09012   -0.25003
 60 O    -0.00710   -0.24415   -0.27422
 61 Rh   -0.03160    0.39463    0.04395
 62 Rh   -0.01634   -0.22309   -0.15082
 63 O     0.01116    0.05094    0.00648
 64 O    -0.04839   -0.08375    0.00874
 65 O    -0.00928   -0.03178   -0.06785
 66 O    -0.03103   -0.09671   -0.10960
 67 Rh   -0.12747    0.24140   -0.18831
 68 Rh   -0.11818   -0.06800    0.10435
 69 O     0.15144    0.22706    0.54241
 70 O    -0.05417   -0.06845    0.64578
 71 O    -0.01217   -0.04963    0.31307
 72 N    -0.22786    0.02462   -0.72570
 73 O     0.02875   -0.00774    0.32165
 74 N     0.19205    0.07107    0.54083

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.280270    4.489600   25.044682    ( 0.0000,  0.0000,  0.0000)
  73 O      2.995631    4.450769   23.879125    ( 0.0000,  0.0000,  0.0000)
  74 N      3.463115    4.483252   26.164492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:16:39  -2.65   +inf  -460.431639    3      1      
iter:   2  07:20:00  -3.27  -3.34  -460.435080    3      1      
iter:   3  07:23:22  -3.62  -2.98  -460.440152    3      1      
iter:   4  07:26:44  -3.96  -3.02  -460.428638    3      1      
iter:   5  07:30:05  -4.15  -3.65  -460.427191    3      1      
iter:   6  07:33:27  -4.44  -3.76  -460.426979    3      1      
iter:   7  07:36:47  -4.71  -3.89  -460.426917    3      1      
iter:   8  07:40:08  -5.03  -3.79  -460.426475    3      1      
iter:   9  07:43:28  -4.95  -3.82  -460.439380    2      1      
iter:  10  07:46:50  -5.19  -3.09  -460.428185    2      1      
iter:  11  07:50:02  -5.50  -3.71  -460.427227    3      1      
iter:  12  07:53:13  -5.81  -4.28  -460.427461    2      1      
iter:  13  07:56:24  -6.18  -4.14  -460.427362    2      1      
iter:  14  07:59:34  -6.34  -4.33  -460.427248    2      1      
iter:  15  08:02:45  -6.43  -4.28  -460.427684    2      1      
iter:  16  08:06:06  -6.68  -4.02  -460.427185    2      1      
iter:  17  08:09:27  -6.53  -4.08  -460.426930    2      1      
iter:  18  08:12:47  -6.58  -4.37  -460.427146    2      1      
iter:  19  08:16:05  -6.55  -4.55  -460.427079    2      1      
iter:  20  08:19:25  -6.89  -4.95  -460.427055    2      1      
iter:  21  08:22:45  -7.17  -4.97  -460.427153    2      1      
iter:  22  08:26:04  -7.21  -4.72  -460.426992    2      1      
iter:  23  08:29:23  -7.44  -4.43  -460.426961    2      1      

Converged after 23 iterations.

Dipole moment: (-93.859231, -51.899621, 0.334290) |e|*Ang

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

Kinetic:       +106.956874
Potential:     -261.626644
External:        +0.000000
XC:            -328.102275
Entropy (-ST):   -1.825439
Local:          +23.257804
--------------------------
Free energy:   -461.339681
Extrapolated:  -460.426961

Fermi level: -6.07743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27581    0.19535
  0   331     -6.07788    0.11136
  0   332     -6.03798    0.08947
  0   333     -6.01494    0.07748

  1   330     -6.20105    0.34440
  1   331     -6.14031    0.28988
  1   332     -6.08923    0.23531
  1   333     -6.06616    0.20972



Forces in eV/Ang:
  0 O    -0.00212   -0.02320    1.17265
  1 Rh    0.00965    0.01071   -0.94832
  2 Rh   -0.00611   -0.00060    1.10623
  3 O    -1.20585    0.00088   -0.63247
  4 O     1.20298    0.00070   -0.63400
  5 O    -0.02020   -0.03535   -0.70279
  6 O     0.00596   -0.01130    0.66499
  7 Rh    0.01360   -0.02931   -0.05210
  8 Rh    0.05727    0.04240    0.19071
  9 O    -0.99976    0.00301    0.00304
 10 O     1.01906    0.00447    0.06833
 11 O     0.02657   -0.04541   -0.29355
 12 O    -0.03658    0.00733    0.12370
 13 Rh    0.08091   -0.30148    0.14489
 14 Rh   -0.04322    0.26269   -0.03809
 15 O    -0.10600   -0.04880   -0.04719
 16 O     0.02087   -0.07614   -0.05945
 17 O    -0.00981    0.12218   -0.13426
 18 O    -0.01193   -0.00434   -0.01380
 19 Rh    0.22445   -0.15804   -0.08444
 20 Rh   -0.16321    0.10277   -0.14461
 21 O     0.10857    0.12650    0.09786
 22 O     0.04802   -0.17991    0.00844
 23 O    -0.06385    0.14837    0.05246
 24 O    -0.00134   -0.00329    1.19880
 25 Rh    0.00934   -0.00941   -0.93901
 26 Rh   -0.00674   -0.00072    1.08994
 27 O    -1.23309    0.01383   -0.63584
 28 O     1.23035    0.01405   -0.63730
 29 O    -0.01612    0.00169   -0.65470
 30 O     0.00708   -0.00118    0.74960
 31 Rh    0.02219    0.02062   -0.02958
 32 Rh    0.04607   -0.00702    0.18811
 33 O    -1.03479    0.02419   -0.02190
 34 O     1.05429    0.01675    0.03606
 35 O     0.00544    0.02090   -0.28617
 36 O     0.05844    0.14752    0.10887
 37 Rh    0.04989   -0.30744    0.20019
 38 Rh    0.01486   -0.04871   -0.15895
 39 O    -0.03784    0.08724    0.07253
 40 O    -0.02822    0.27271   -0.09677
 41 O    -0.04742   -0.03537    0.46951
 42 O     0.01054    0.14611   -0.02904
 43 Rh    0.02420   -0.19731   -0.10988
 44 Rh   -0.09742    0.24456   -2.98778
 45 O     0.24460   -0.39734    0.70221
 46 O    -0.16104   -0.08416    0.73645
 47 O     0.00771   -0.11789    0.29642
 48 O    -0.00169    0.01828    1.17376
 49 Rh    0.00951    0.01422   -0.93596
 50 Rh   -0.00592    0.00000    1.10599
 51 O    -1.23284   -0.01361   -0.63531
 52 O     1.23027   -0.01366   -0.63691
 53 O    -0.01913   -0.00721   -0.70541
 54 O     0.00627    0.02183    0.66457
 55 Rh    0.01630   -0.01755   -0.01310
 56 Rh    0.06021    0.07214    0.40058
 57 O    -1.04587   -0.00254    0.00912
 58 O     1.06294    0.00031    0.06445
 59 O     0.02841    0.08986   -0.25019
 60 O    -0.00725   -0.24479   -0.27362
 61 Rh   -0.03166    0.39552    0.04588
 62 Rh   -0.01634   -0.22360   -0.14914
 63 O     0.01108    0.05088    0.00729
 64 O    -0.04831   -0.08382    0.00951
 65 O    -0.00915   -0.03207   -0.06624
 66 O    -0.03091   -0.09675   -0.10945
 67 Rh   -0.12788    0.24197   -0.19181
 68 Rh   -0.11832   -0.06817    0.09866
 69 O     0.15195    0.22671    0.53799
 70 O    -0.05418   -0.06808    0.64017
 71 O    -0.01246   -0.04909    0.30882
 72 N    -0.38572   -0.13079   -0.23758
 73 O     0.12020    0.04846    0.17122
 74 N     0.22368    0.13638    0.15706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.290594    4.498068   25.043081    ( 0.0000,  0.0000,  0.0000)
  73 O      2.989938    4.451410   23.881254    ( 0.0000,  0.0000,  0.0000)
  74 N      3.457036    4.478418   26.166266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:49:33  -2.86   +inf  -460.481806    3      1      
iter:   2  08:52:44  -3.01  -2.72  -462.358508    3      1      
iter:   3  08:55:55  -3.29  -1.90  -460.435855    3      1      
iter:   4  08:59:06  -3.84  -2.96  -460.421512    3      1      
iter:   5  09:02:17  -4.30  -3.55  -460.420281    3      1      
iter:   6  09:05:28  -4.70  -3.73  -460.419260    2      1      
iter:   7  09:08:48  -5.03  -4.03  -460.418336    3      1      
iter:   8  09:12:09  -5.16  -4.00  -460.419617    2      1      
iter:   9  09:15:32  -5.18  -3.82  -460.417940    3      1      
iter:  10  09:18:54  -5.52  -4.05  -460.418866    2      1      
iter:  11  09:22:15  -5.74  -3.98  -460.418757    2      1      
iter:  12  09:25:37  -6.20  -3.96  -460.418351    2      1      
iter:  13  09:28:59  -6.47  -4.33  -460.418520    2      1      
iter:  14  09:32:19  -6.61  -4.35  -460.418664    2      1      
iter:  15  09:35:41  -6.89  -4.34  -460.418437    2      1      
iter:  16  09:39:02  -7.07  -4.59  -460.418592    2      1      
iter:  17  09:42:19  -7.45  -4.52  -460.418562    2      1      

Converged after 17 iterations.

Dipole moment: (-93.855891, -51.897715, 0.337307) |e|*Ang

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

Kinetic:       +106.700865
Potential:     -261.412911
External:        +0.000000
XC:            -328.051693
Entropy (-ST):   -1.824714
Local:          +23.257534
--------------------------
Free energy:   -461.330919
Extrapolated:  -460.418562

Fermi level: -6.07610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27491    0.19545
  0   331     -6.07679    0.11150
  0   332     -6.03650    0.08939
  0   333     -6.01350    0.07743

  1   330     -6.19966    0.34435
  1   331     -6.13904    0.28994
  1   332     -6.08812    0.23556
  1   333     -6.06485    0.20974



Forces in eV/Ang:
  0 O    -0.00211   -0.02321    1.17120
  1 Rh    0.00969    0.01076   -0.95058
  2 Rh   -0.00612   -0.00058    1.10356
  3 O    -1.20534    0.00090   -0.63251
  4 O     1.20245    0.00072   -0.63402
  5 O    -0.02011   -0.03537   -0.70190
  6 O     0.00650   -0.01134    0.66391
  7 Rh    0.01356   -0.02924   -0.05371
  8 Rh    0.05714    0.04241    0.18903
  9 O    -0.99887    0.00304    0.00256
 10 O     1.01818    0.00450    0.06779
 11 O     0.02611   -0.04541   -0.29401
 12 O    -0.03640    0.00685    0.12232
 13 Rh    0.08097   -0.30142    0.14197
 14 Rh   -0.04331    0.26253   -0.04102
 15 O    -0.10612   -0.04876   -0.04791
 16 O     0.02098   -0.07612   -0.06036
 17 O    -0.01005    0.12237   -0.13816
 18 O    -0.01193   -0.00403   -0.01251
 19 Rh    0.22450   -0.15826   -0.08984
 20 Rh   -0.16250    0.10270   -0.14059
 21 O     0.10946    0.12651    0.09460
 22 O     0.04692   -0.17995    0.00462
 23 O    -0.06469    0.14990    0.05964
 24 O    -0.00135   -0.00331    1.19729
 25 Rh    0.00938   -0.00943   -0.94132
 26 Rh   -0.00675   -0.00077    1.08722
 27 O    -1.23258    0.01380   -0.63585
 28 O     1.22983    0.01403   -0.63730
 29 O    -0.01599    0.00166   -0.65386
 30 O     0.00768   -0.00122    0.74845
 31 Rh    0.02217    0.02051   -0.03120
 32 Rh    0.04593   -0.00711    0.18644
 33 O    -1.03391    0.02418   -0.02226
 34 O     1.05342    0.01673    0.03564
 35 O     0.00505    0.02085   -0.28655
 36 O     0.05833    0.14750    0.10739
 37 Rh    0.04988   -0.30801    0.19646
 38 Rh    0.01476   -0.04876   -0.16191
 39 O    -0.03809    0.08720    0.07235
 40 O    -0.02787    0.27271   -0.09737
 41 O    -0.04857   -0.03581    0.46086
 42 O     0.01051    0.14604   -0.02758
 43 Rh    0.02231   -0.19815   -0.10957
 44 Rh   -0.09293    0.24496   -2.96835
 45 O     0.24478   -0.39813    0.70850
 46 O    -0.16113   -0.08575    0.74113
 47 O     0.00435   -0.11797    0.30577
 48 O    -0.00169    0.01830    1.17228
 49 Rh    0.00956    0.01420   -0.93826
 50 Rh   -0.00593    0.00002    1.10330
 51 O    -1.23234   -0.01359   -0.63535
 52 O     1.22975   -0.01365   -0.63694
 53 O    -0.01904   -0.00711   -0.70449
 54 O     0.00682    0.02193    0.66352
 55 Rh    0.01629   -0.01754   -0.01476
 56 Rh    0.06008    0.07216    0.39886
 57 O    -1.04503   -0.00254    0.00873
 58 O     1.06211    0.00030    0.06400
 59 O     0.02795    0.08992   -0.25061
 60 O    -0.00710   -0.24430   -0.27494
 61 Rh   -0.03172    0.39615    0.04215
 62 Rh   -0.01646   -0.22340   -0.15200
 63 O     0.01082    0.05088    0.00699
 64 O    -0.04798   -0.08382    0.00902
 65 O    -0.00933   -0.03208   -0.07034
 66 O    -0.03102   -0.09678   -0.10830
 67 Rh   -0.12883    0.24283   -0.19275
 68 Rh   -0.11825   -0.06822    0.10202
 69 O     0.15233    0.22716    0.54240
 70 O    -0.05421   -0.06680    0.64432
 71 O    -0.01279   -0.05052    0.31616
 72 N    -0.65352   -0.32330   -0.14418
 73 O     0.22017    0.08052    0.16024
 74 N     0.30589    0.19089    0.01213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.296399    4.503884   25.042060    ( 0.0000,  0.0000,  0.0000)
  73 O      2.985766    4.452605   23.883716    ( 0.0000,  0.0000,  0.0000)
  74 N      3.452780    4.474718   26.166746    ( 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  10:29:53  -3.15   +inf  -460.857008    3      1      
iter:   2  10:33:13  -2.13  -2.22  -481.415867    4      1      
iter:   3  10:36:24  -2.52  -1.45  -460.768068    3      1      
iter:   4  10:39:34  -3.03  -2.35  -460.420957    3      1      
iter:   5  10:42:52  -3.83  -3.28  -460.420638    3      1      
iter:   6  10:46:13  -4.16  -3.25  -460.413280    3      1      
iter:   7  10:49:35  -4.61  -3.70  -460.411895    2      1      
iter:   8  10:52:56  -5.14  -3.88  -460.412527    2      1      
iter:   9  10:56:17  -5.61  -3.59  -460.411545    2      1      
iter:  10  10:59:39  -5.80  -3.97  -460.410844    2      1      
iter:  11  11:03:01  -5.83  -3.94  -460.411024    2      1      
iter:  12  11:06:23  -5.95  -4.14  -460.410271    2      1      
iter:  13  11:09:43  -6.36  -4.35  -460.410299    2      1      
iter:  14  11:13:03  -6.80  -4.59  -460.410504    2      1      
iter:  15  11:16:24  -6.93  -4.33  -460.410254    2      1      
iter:  16  11:19:42  -7.26  -4.42  -460.410296    2      1      
iter:  17  11:23:01  -7.41  -4.75  -460.410393    2      1      

Converged after 17 iterations.

Dipole moment: (-93.854402, -51.896758, 0.338143) |e|*Ang

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

Kinetic:       +106.695169
Potential:     -261.398185
External:        +0.000000
XC:            -328.052101
Entropy (-ST):   -1.824792
Local:          +23.257121
--------------------------
Free energy:   -461.322789
Extrapolated:  -460.410393

Fermi level: -6.07360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27236    0.19544
  0   331     -6.07417    0.11143
  0   332     -6.03415    0.08948
  0   333     -6.01064    0.07724

  1   330     -6.19743    0.34457
  1   331     -6.13635    0.28974
  1   332     -6.08515    0.23504
  1   333     -6.06224    0.20962



Forces in eV/Ang:
  0 O    -0.00208   -0.02318    1.16892
  1 Rh    0.00967    0.01076   -0.94542
  2 Rh   -0.00612   -0.00064    1.11209
  3 O    -1.20769    0.00089   -0.63116
  4 O     1.20479    0.00071   -0.63273
  5 O    -0.02031   -0.03541   -0.70444
  6 O     0.00611   -0.01134    0.66954
  7 Rh    0.01350   -0.02925   -0.05071
  8 Rh    0.05719    0.04238    0.19229
  9 O    -0.99933    0.00302    0.00347
 10 O     1.01864    0.00448    0.06867
 11 O     0.02623   -0.04552   -0.29118
 12 O    -0.03586    0.00768    0.12361
 13 Rh    0.08096   -0.30141    0.14554
 14 Rh   -0.04323    0.26242   -0.03927
 15 O    -0.10558   -0.04875   -0.04797
 16 O     0.02047   -0.07613   -0.06031
 17 O    -0.01126    0.12254   -0.14069
 18 O    -0.01192   -0.00474   -0.01273
 19 Rh    0.22432   -0.15794   -0.08827
 20 Rh   -0.16248    0.10147   -0.14150
 21 O     0.10765    0.12652    0.10157
 22 O     0.04906   -0.17987    0.01259
 23 O    -0.06470    0.14954    0.06162
 24 O    -0.00131   -0.00330    1.19502
 25 Rh    0.00936   -0.00948   -0.93620
 26 Rh   -0.00675   -0.00076    1.09579
 27 O    -1.23494    0.01375   -0.63456
 28 O     1.23219    0.01397   -0.63606
 29 O    -0.01621    0.00168   -0.65649
 30 O     0.00728   -0.00120    0.75424
 31 Rh    0.02212    0.02038   -0.02832
 32 Rh    0.04598   -0.00710    0.18977
 33 O    -1.03436    0.02407   -0.02152
 34 O     1.05387    0.01663    0.03638
 35 O     0.00521    0.02086   -0.28364
 36 O     0.05902    0.14746    0.10838
 37 Rh    0.04992   -0.30850    0.20028
 38 Rh    0.01479   -0.04872   -0.16067
 39 O    -0.03730    0.08711    0.07122
 40 O    -0.02875    0.27265   -0.09793
 41 O    -0.04911   -0.03596    0.46593
 42 O     0.01040    0.14622   -0.02770
 43 Rh    0.02230   -0.19822   -0.11178
 44 Rh   -0.09536    0.24477   -2.97443
 45 O     0.24591   -0.39729    0.70631
 46 O    -0.16198   -0.08483    0.73895
 47 O     0.00458   -0.11798    0.30542
 48 O    -0.00166    0.01827    1.17002
 49 Rh    0.00954    0.01426   -0.93312
 50 Rh   -0.00593    0.00007    1.11184
 51 O    -1.23470   -0.01354   -0.63404
 52 O     1.23211   -0.01359   -0.63569
 53 O    -0.01924   -0.00711   -0.70712
 54 O     0.00645    0.02188    0.66917
 55 Rh    0.01624   -0.01739   -0.01188
 56 Rh    0.06014    0.07219    0.40214
 57 O    -1.04545   -0.00243    0.00948
 58 O     1.06253    0.00041    0.06475
 59 O     0.02810    0.09002   -0.24783
 60 O    -0.00656   -0.24515   -0.27382
 61 Rh   -0.03164    0.39680    0.04600
 62 Rh   -0.01635   -0.22338   -0.15011
 63 O     0.01165    0.05094    0.00617
 64 O    -0.04888   -0.08382    0.00800
 65 O    -0.01028   -0.03216   -0.07269
 66 O    -0.03090   -0.09644   -0.10867
 67 Rh   -0.12860    0.24263   -0.19455
 68 Rh   -0.11840   -0.06728    0.10151
 69 O     0.15344    0.22667    0.54189
 70 O    -0.05512   -0.06728    0.64231
 71 O    -0.01278   -0.05037    0.31981
 72 N    -0.69112   -0.37442   -0.06789
 73 O     0.26295    0.12492    0.02157
 74 N     0.38861    0.21844    0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.300138    4.508454   25.041086    ( 0.0000,  0.0000,  0.0000)
  73 O      2.982628    4.454443   23.885522    ( 0.0000,  0.0000,  0.0000)
  74 N      3.449918    4.471615   26.167261    ( 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  12:00:42  -3.50   +inf  -460.403574    3      1      
iter:   2  12:04:03  -4.05  -3.40  -460.419966    3      1      
iter:   3  12:07:24  -4.31  -3.04  -460.416254    3      1      
iter:   4  12:10:43  -4.72  -3.08  -460.403895    3      1      
iter:   5  12:13:57  -4.96  -4.29  -460.403833    2      1      
iter:   6  12:17:21  -5.28  -4.42  -460.403909    2      1      
iter:   7  12:20:48  -5.63  -4.36  -460.403844    2      1      
iter:   8  12:24:14  -5.91  -4.54  -460.404181    2      1      
iter:   9  12:27:38  -6.20  -4.18  -460.403814    2      1      
iter:  10  12:31:09  -6.25  -4.61  -460.404430    2      1      
iter:  11  12:34:39  -6.59  -4.03  -460.403901    2      1      
iter:  12  12:38:09  -7.06  -4.77  -460.403904    2      1      
iter:  13  12:41:38  -7.40  -4.81  -460.403865    2      1      

Converged after 13 iterations.

Dipole moment: (-93.854403, -51.895732, 0.337341) |e|*Ang

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

Kinetic:       +106.762576
Potential:     -261.457907
External:        +0.000000
XC:            -328.054457
Entropy (-ST):   -1.824591
Local:          +23.258219
--------------------------
Free energy:   -461.316160
Extrapolated:  -460.403865

Fermi level: -6.07481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27352    0.19543
  0   331     -6.07540    0.11144
  0   332     -6.03536    0.08947
  0   333     -6.01168    0.07716

  1   330     -6.19860    0.34453
  1   331     -6.13765    0.28983
  1   332     -6.08625    0.23492
  1   333     -6.06353    0.20970



Forces in eV/Ang:
  0 O    -0.00211   -0.02335    1.17208
  1 Rh    0.00965    0.01072   -0.94796
  2 Rh   -0.00611   -0.00087    1.10674
  3 O    -1.20597    0.00089   -0.63198
  4 O     1.20309    0.00071   -0.63352
  5 O    -0.02018   -0.03550   -0.70273
  6 O     0.00607   -0.01143    0.66503
  7 Rh    0.01353   -0.02926   -0.05159
  8 Rh    0.05722    0.04207    0.19111
  9 O    -0.99956    0.00302    0.00353
 10 O     1.01887    0.00449    0.06875
 11 O     0.02636   -0.04566   -0.29292
 12 O    -0.03628    0.00768    0.12407
 13 Rh    0.08096   -0.30143    0.14463
 14 Rh   -0.04328    0.26212   -0.03899
 15 O    -0.10603   -0.04879   -0.04710
 16 O     0.02090   -0.07613   -0.05930
 17 O    -0.01010    0.12204   -0.13578
 18 O    -0.01188   -0.00440   -0.01334
 19 Rh    0.22428   -0.15789   -0.08538
 20 Rh   -0.16254    0.10197   -0.14035
 21 O     0.10860    0.12658    0.09883
 22 O     0.04799   -0.17985    0.00924
 23 O    -0.06471    0.14917    0.05603
 24 O    -0.00134   -0.00329    1.19798
 25 Rh    0.00933   -0.00974   -0.93866
 26 Rh   -0.00674   -0.00074    1.09030
 27 O    -1.23320    0.01372   -0.63552
 28 O     1.23046    0.01394   -0.63700
 29 O    -0.01611    0.00167   -0.65469
 30 O     0.00720   -0.00119    0.74984
 31 Rh    0.02214    0.02007   -0.02909
 32 Rh    0.04604   -0.00709    0.18858
 33 O    -1.03460    0.02409   -0.02148
 34 O     1.05411    0.01664    0.03644
 35 O     0.00533    0.02086   -0.28541
 36 O     0.05857    0.14741    0.10880
 37 Rh    0.05000   -0.30890    0.19949
 38 Rh    0.01477   -0.04877   -0.15988
 39 O    -0.03784    0.08707    0.07238
 40 O    -0.02821    0.27257   -0.09688
 41 O    -0.04829   -0.03609    0.47167
 42 O     0.01036    0.14605   -0.02848
 43 Rh    0.02221   -0.19880   -0.10923
 44 Rh   -0.09669    0.24404   -2.96799
 45 O     0.24514   -0.39745    0.70807
 46 O    -0.16109   -0.08511    0.74124
 47 O     0.00461   -0.11841    0.30195
 48 O    -0.00168    0.01843    1.17318
 49 Rh    0.00951    0.01454   -0.93561
 50 Rh   -0.00592    0.00029    1.10650
 51 O    -1.23296   -0.01350   -0.63500
 52 O     1.23038   -0.01355   -0.63662
 53 O    -0.01911   -0.00701   -0.70538
 54 O     0.00639    0.02198    0.66463
 55 Rh    0.01627   -0.01707   -0.01268
 56 Rh    0.06016    0.07250    0.40093
 57 O    -1.04568   -0.00245    0.00952
 58 O     1.06275    0.00040    0.06480
 59 O     0.02821    0.09016   -0.24956
 60 O    -0.00697   -0.24510   -0.27334
 61 Rh   -0.03158    0.39727    0.04518
 62 Rh   -0.01639   -0.22300   -0.14996
 63 O     0.01112    0.05102    0.00718
 64 O    -0.04834   -0.08370    0.00931
 65 O    -0.00934   -0.03191   -0.06801
 66 O    -0.03085   -0.09656   -0.10912
 67 Rh   -0.12863    0.24321   -0.19258
 68 Rh   -0.11843   -0.06756    0.10148
 69 O     0.15283    0.22691    0.54209
 70 O    -0.05435   -0.06704    0.64283
 71 O    -0.01301   -0.04967    0.31284
 72 N    -0.72233   -0.40642    0.09617
 73 O     0.28727    0.16441   -0.07783
 74 N     0.43503    0.23913   -0.07887

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.301818    4.511907   25.041049    ( 0.0000,  0.0000,  0.0000)
  73 O      2.980385    4.456832   23.887061    ( 0.0000,  0.0000,  0.0000)
  74 N      3.448101    4.469064   26.167101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:04  -3.84   +inf  -460.399909    3      1      
iter:   2  13:40:36  -4.30  -3.51  -460.458416    2      1      
iter:   3  13:44:06  -4.55  -2.70  -460.399787    2      1      
iter:   4  13:47:37  -5.11  -3.90  -460.399658    2      1      
iter:   5  13:51:07  -5.47  -4.35  -460.399949    2      1      
iter:   6  13:54:37  -5.71  -4.42  -460.399814    2      1      
iter:   7  13:58:07  -5.90  -4.48  -460.399797    2      1      
iter:   8  14:01:39  -6.07  -4.60  -460.399710    2      1      
iter:   9  14:05:10  -6.37  -4.59  -460.399608    2      1      
iter:  10  14:08:42  -6.78  -4.50  -460.399711    2      1      
iter:  11  14:12:13  -7.10  -4.52  -460.399759    2      1      
iter:  12  14:15:44  -7.28  -4.77  -460.399575    2      1      
iter:  13  14:19:15  -7.67  -4.77  -460.399639    2      1      

Converged after 13 iterations.

Dipole moment: (-93.853697, -51.894931, 0.337997) |e|*Ang

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

Kinetic:       +106.925968
Potential:     -261.590262
External:        +0.000000
XC:            -328.081611
Entropy (-ST):   -1.824598
Local:          +23.258566
--------------------------
Free energy:   -461.311938
Extrapolated:  -460.399639

Fermi level: -6.07379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27246    0.19542
  0   331     -6.07435    0.11142
  0   332     -6.03437    0.08949
  0   333     -6.01058    0.07712

  1   330     -6.19763    0.34457
  1   331     -6.13661    0.28982
  1   332     -6.08513    0.23481
  1   333     -6.06251    0.20970



Forces in eV/Ang:
  0 O    -0.00212   -0.02323    1.17246
  1 Rh    0.00965    0.01076   -0.94704
  2 Rh   -0.00611   -0.00076    1.10751
  3 O    -1.20598    0.00090   -0.63222
  4 O     1.20310    0.00072   -0.63376
  5 O    -0.02019   -0.03541   -0.70247
  6 O     0.00601   -0.01127    0.66586
  7 Rh    0.01354   -0.02923   -0.05117
  8 Rh    0.05723    0.04233    0.19136
  9 O    -0.99965    0.00303    0.00377
 10 O     1.01896    0.00449    0.06902
 11 O     0.02641   -0.04541   -0.29286
 12 O    -0.03634    0.00788    0.12424
 13 Rh    0.08091   -0.30142    0.14517
 14 Rh   -0.04321    0.26245   -0.03854
 15 O    -0.10601   -0.04878   -0.04704
 16 O     0.02086   -0.07613   -0.05918
 17 O    -0.01012    0.12202   -0.13546
 18 O    -0.01182   -0.00443   -0.01360
 19 Rh    0.22438   -0.15779   -0.08645
 20 Rh   -0.16279    0.10166   -0.14427
 21 O     0.10845    0.12661    0.09904
 22 O     0.04816   -0.17980    0.00924
 23 O    -0.06458    0.14897    0.05364
 24 O    -0.00135   -0.00332    1.19848
 25 Rh    0.00933   -0.00962   -0.93771
 26 Rh   -0.00674   -0.00077    1.09117
 27 O    -1.23319    0.01381   -0.63564
 28 O     1.23046    0.01403   -0.63712
 29 O    -0.01611    0.00166   -0.65443
 30 O     0.00714   -0.00121    0.75065
 31 Rh    0.02214    0.02029   -0.02861
 32 Rh    0.04605   -0.00713    0.18886
 33 O    -1.03466    0.02425   -0.02125
 34 O     1.05417    0.01680    0.03671
 35 O     0.00537    0.02084   -0.28534
 36 O     0.05852    0.14737    0.10899
 37 Rh    0.04998   -0.30882    0.19978
 38 Rh    0.01487   -0.04877   -0.15952
 39 O    -0.03785    0.08726    0.07232
 40 O    -0.02817    0.27270   -0.09682
 41 O    -0.04814   -0.03630    0.47246
 42 O     0.01031    0.14607   -0.02874
 43 Rh    0.02253   -0.19877   -0.11180
 44 Rh   -0.09772    0.24428   -2.97569
 45 O     0.24499   -0.39747    0.70694
 46 O    -0.16091   -0.08501    0.74017
 47 O     0.00443   -0.11860    0.29926
 48 O    -0.00169    0.01833    1.17352
 49 Rh    0.00951    0.01439   -0.93466
 50 Rh   -0.00592    0.00020    1.10725
 51 O    -1.23295   -0.01360   -0.63513
 52 O     1.23037   -0.01365   -0.63675
 53 O    -0.01912   -0.00710   -0.70512
 54 O     0.00633    0.02183    0.66550
 55 Rh    0.01627   -0.01732   -0.01217
 56 Rh    0.06018    0.07227    0.40121
 57 O    -1.04573   -0.00261    0.00976
 58 O     1.06281    0.00023    0.06508
 59 O     0.02827    0.08992   -0.24949
 60 O    -0.00703   -0.24532   -0.27320
 61 Rh   -0.03158    0.39731    0.04556
 62 Rh   -0.01633   -0.22334   -0.14948
 63 O     0.01112    0.05083    0.00715
 64 O    -0.04832   -0.08384    0.00933
 65 O    -0.00937   -0.03194   -0.06759
 66 O    -0.03082   -0.09658   -0.10934
 67 Rh   -0.12831    0.24305   -0.19528
 68 Rh   -0.11864   -0.06740    0.09727
 69 O     0.15280    0.22704    0.54054
 70 O    -0.05426   -0.06702    0.64083
 71 O    -0.01301   -0.04941    0.31039
 72 N    -0.74440   -0.42682    0.09767
 73 O     0.28602    0.20314   -0.13307
 74 N     0.46630    0.23757   -0.00162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.303455    4.515293   25.041657    ( 0.0000,  0.0000,  0.0000)
  73 O      2.978352    4.459154   23.888311    ( 0.0000,  0.0000,  0.0000)
  74 N      3.446498    4.466708   26.166117    ( 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  15:06:36  -3.86   +inf  -460.404606    3      1      
iter:   2  15:10:08  -3.88  -3.11  -460.701728    3      1      
iter:   3  15:13:41  -4.17  -2.30  -460.398139    3      1      
iter:   4  15:17:12  -4.81  -3.64  -460.395801    3      1      
iter:   5  15:20:44  -5.23  -4.06  -460.396378    3      1      
iter:   6  15:24:15  -5.44  -4.02  -460.395999    3      1      
iter:   7  15:27:48  -5.61  -4.26  -460.395978    2      1      
iter:   8  15:31:19  -6.06  -4.16  -460.395556    2      1      
iter:   9  15:34:49  -6.36  -4.03  -460.395761    2      1      
iter:  10  15:38:15  -6.13  -4.44  -460.395215    2      1      
iter:  11  15:41:42  -6.86  -4.35  -460.395549    2      1      
iter:  12  15:45:09  -6.79  -4.70  -460.395383    2      1      
iter:  13  15:48:37  -6.86  -4.48  -460.395409    2      1      
iter:  14  15:52:04  -7.17  -4.72  -460.395415    2      1      
iter:  15  15:55:30  -7.36  -4.79  -460.395467    2      1      
iter:  16  15:58:58  -7.67  -4.90  -460.395406    2      1      

Converged after 16 iterations.

Dipole moment: (-93.852836, -51.894511, 0.340694) |e|*Ang

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

Kinetic:       +107.127582
Potential:     -261.744394
External:        +0.000000
XC:            -328.123911
Entropy (-ST):   -1.824520
Local:          +23.257577
--------------------------
Free energy:   -461.307666
Extrapolated:  -460.395406

Fermi level: -6.07170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27037    0.19542
  0   331     -6.07229    0.11144
  0   332     -6.03226    0.08948
  0   333     -6.00842    0.07709

  1   330     -6.19550    0.34454
  1   331     -6.13458    0.28987
  1   332     -6.08302    0.23479
  1   333     -6.06045    0.20975



Forces in eV/Ang:
  0 O    -0.00212   -0.02316    1.17207
  1 Rh    0.00965    0.01067   -0.94778
  2 Rh   -0.00611   -0.00055    1.10634
  3 O    -1.20597    0.00088   -0.63270
  4 O     1.20310    0.00070   -0.63424
  5 O    -0.02018   -0.03538   -0.70236
  6 O     0.00603   -0.01126    0.66545
  7 Rh    0.01356   -0.02935   -0.05202
  8 Rh    0.05722    0.04259    0.19055
  9 O    -0.99952    0.00301    0.00357
 10 O     1.01884    0.00447    0.06883
 11 O     0.02646   -0.04541   -0.29357
 12 O    -0.03648    0.00790    0.12378
 13 Rh    0.08094   -0.30159    0.14472
 14 Rh   -0.04324    0.26258   -0.03888
 15 O    -0.10605   -0.04881   -0.04738
 16 O     0.02091   -0.07615   -0.05962
 17 O    -0.00996    0.12201   -0.13605
 18 O    -0.01184   -0.00441   -0.01337
 19 Rh    0.22443   -0.15790   -0.08602
 20 Rh   -0.16280    0.10134   -0.14350
 21 O     0.10857    0.12648    0.09975
 22 O     0.04796   -0.17992    0.01004
 23 O    -0.06438    0.14896    0.05462
 24 O    -0.00135   -0.00329    1.19823
 25 Rh    0.00933   -0.00928   -0.93849
 26 Rh   -0.00674   -0.00069    1.09011
 27 O    -1.23321    0.01385   -0.63606
 28 O     1.23047    0.01407   -0.63754
 29 O    -0.01608    0.00170   -0.65433
 30 O     0.00718   -0.00118    0.74998
 31 Rh    0.02215    0.02065   -0.02961
 32 Rh    0.04603   -0.00700    0.18802
 33 O    -1.03457    0.02423   -0.02143
 34 O     1.05408    0.01679    0.03652
 35 O     0.00535    0.02092   -0.28616
 36 O     0.05846    0.14742    0.10847
 37 Rh    0.05003   -0.30873    0.19915
 38 Rh    0.01487   -0.04865   -0.15985
 39 O    -0.03800    0.08725    0.07222
 40 O    -0.02802    0.27268   -0.09710
 41 O    -0.04772   -0.03664    0.47278
 42 O     0.01045    0.14610   -0.02857
 43 Rh    0.02288   -0.19874   -0.11144
 44 Rh   -0.09860    0.24617   -2.97444
 45 O     0.24513   -0.39784    0.70707
 46 O    -0.16125   -0.08502    0.74104
 47 O     0.00522   -0.11827    0.30049
 48 O    -0.00169    0.01822    1.17319
 49 Rh    0.00951    0.01413   -0.93544
 50 Rh   -0.00592   -0.00008    1.10612
 51 O    -1.23297   -0.01362   -0.63552
 52 O     1.23039   -0.01368   -0.63713
 53 O    -0.01911   -0.00716   -0.70500
 54 O     0.00635    0.02180    0.66502
 55 Rh    0.01627   -0.01756   -0.01317
 56 Rh    0.06017    0.07186    0.40041
 57 O    -1.04563   -0.00256    0.00958
 58 O     1.06271    0.00028    0.06490
 59 O     0.02829    0.08985   -0.25021
 60 O    -0.00714   -0.24542   -0.27361
 61 Rh   -0.03155    0.39750    0.04491
 62 Rh   -0.01635   -0.22358   -0.14983
 63 O     0.01095    0.05088    0.00696
 64 O    -0.04815   -0.08377    0.00913
 65 O    -0.00922   -0.03187   -0.06809
 66 O    -0.03086   -0.09664   -0.10909
 67 Rh   -0.12785    0.24304   -0.19421
 68 Rh   -0.11873   -0.06788    0.09925
 69 O     0.15259    0.22754    0.54131
 70 O    -0.05425   -0.06689    0.64191
 71 O    -0.01287   -0.04971    0.31169
 72 N    -0.81275   -0.44602   -0.10850
 73 O     0.29180    0.25427   -0.11510
 74 N     0.50283    0.23630    0.21899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.284372    4.503131   25.040065    ( 0.0000,  0.0000,  0.0000)
  73 O      2.986180    4.462538   23.886722    ( 0.0000,  0.0000,  0.0000)
  74 N      3.456239    4.471661   26.169845    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:50:26  -2.42   +inf  -460.484716    3      1      
iter:   2  16:53:55  -2.86  -2.72  -461.970371    3      1      
iter:   3  16:57:23  -3.16  -1.95  -460.452692    3      1      
iter:   4  17:00:51  -3.57  -2.81  -460.427890    3      1      
iter:   5  17:04:18  -3.77  -3.24  -460.418605    3      1      
iter:   6  17:07:46  -4.04  -3.48  -460.417222    3      1      
iter:   7  17:11:13  -4.44  -3.32  -460.415732    3      1      
iter:   8  17:14:41  -4.91  -3.59  -460.416109    3      1      
iter:   9  17:18:08  -4.95  -3.93  -460.414777    3      1      
iter:  10  17:21:36  -4.89  -3.63  -460.417076    3      1      
iter:  11  17:25:04  -5.24  -3.51  -460.416215    2      1      
iter:  12  17:28:32  -5.54  -3.78  -460.414952    3      1      
iter:  13  17:32:00  -5.77  -4.02  -460.415874    2      1      
iter:  14  17:35:28  -6.24  -3.82  -460.415496    2      1      
iter:  15  17:38:54  -6.05  -4.11  -460.415062    2      1      
iter:  16  17:42:20  -6.52  -4.42  -460.415365    2      1      
iter:  17  17:45:47  -6.51  -4.27  -460.415332    2      1      
iter:  18  17:49:14  -6.62  -4.42  -460.415085    2      1      
iter:  19  17:52:40  -7.14  -4.60  -460.415373    2      1      
iter:  20  17:56:07  -6.99  -4.24  -460.415165    2      1      
iter:  21  17:59:33  -6.92  -4.68  -460.415107    2      1      
iter:  22  18:03:00  -6.97  -4.77  -460.415209    2      1      
iter:  23  18:06:27  -7.28  -4.85  -460.415191    2      1      
iter:  24  18:09:53  -7.42  -4.64  -460.415119    2      1      

Converged after 24 iterations.

Dipole moment: (-93.860968, -51.896329, 0.312145) |e|*Ang

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

Kinetic:       +106.668836
Potential:     -261.384561
External:        +0.000000
XC:            -328.043612
Entropy (-ST):   -1.825387
Local:          +23.256911
--------------------------
Free energy:   -461.327813
Extrapolated:  -460.415119

Fermi level: -6.09653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.29494    0.19536
  0   331     -6.09699    0.11137
  0   332     -6.05709    0.08948
  0   333     -6.03392    0.07742

  1   330     -6.22020    0.34444
  1   331     -6.15939    0.28985
  1   332     -6.10834    0.23533
  1   333     -6.08522    0.20967



Forces in eV/Ang:
  0 O    -0.00213   -0.02324    1.17344
  1 Rh    0.00965    0.01075   -0.94848
  2 Rh   -0.00611   -0.00067    1.10658
  3 O    -1.20594    0.00090   -0.63248
  4 O     1.20306    0.00071   -0.63401
  5 O    -0.02018   -0.03536   -0.70253
  6 O     0.00589   -0.01133    0.66496
  7 Rh    0.01356   -0.02924   -0.05173
  8 Rh    0.05723    0.04227    0.19096
  9 O    -0.99979    0.00303    0.00332
 10 O     1.01911    0.00449    0.06860
 11 O     0.02657   -0.04546   -0.29340
 12 O    -0.03653    0.00741    0.12375
 13 Rh    0.08085   -0.30143    0.14489
 14 Rh   -0.04321    0.26254   -0.03827
 15 O    -0.10604   -0.04879   -0.04722
 16 O     0.02091   -0.07613   -0.05946
 17 O    -0.00988    0.12238   -0.13451
 18 O    -0.01192   -0.00432   -0.01389
 19 Rh    0.22436   -0.15816   -0.08327
 20 Rh   -0.16278    0.09993   -0.14507
 21 O     0.10866    0.12660    0.09870
 22 O     0.04799   -0.17993    0.00909
 23 O    -0.06441    0.14802    0.04879
 24 O    -0.00134   -0.00331    1.19953
 25 Rh    0.00932   -0.00953   -0.93915
 26 Rh   -0.00674   -0.00076    1.09024
 27 O    -1.23318    0.01379   -0.63586
 28 O     1.23044    0.01401   -0.63734
 29 O    -0.01612    0.00166   -0.65450
 30 O     0.00701   -0.00121    0.74970
 31 Rh    0.02217    0.02042   -0.02924
 32 Rh    0.04605   -0.00710    0.18831
 33 O    -1.03485    0.02415   -0.02165
 34 O     1.05435    0.01671    0.03631
 35 O     0.00549    0.02085   -0.28606
 36 O     0.05848    0.14743    0.10891
 37 Rh    0.05033   -0.30781    0.19992
 38 Rh    0.01485   -0.04880   -0.15910
 39 O    -0.03784    0.08725    0.07234
 40 O    -0.02821    0.27263   -0.09693
 41 O    -0.04834   -0.03643    0.46944
 42 O     0.01034    0.14603   -0.02925
 43 Rh    0.02286   -0.19900   -0.11138
 44 Rh   -0.09978    0.24661   -2.98963
 45 O     0.24551   -0.39695    0.70613
 46 O    -0.16094   -0.08482    0.73809
 47 O     0.00468   -0.11786    0.29467
 48 O    -0.00170    0.01833    1.17452
 49 Rh    0.00950    0.01430   -0.93610
 50 Rh   -0.00592    0.00010    1.10633
 51 O    -1.23293   -0.01358   -0.63535
 52 O     1.23036   -0.01363   -0.63696
 53 O    -0.01911   -0.00715   -0.70516
 54 O     0.00621    0.02189    0.66459
 55 Rh    0.01628   -0.01743   -0.01280
 56 Rh    0.06018    0.07230    0.40079
 57 O    -1.04591   -0.00251    0.00935
 58 O     1.06298    0.00033    0.06469
 59 O     0.02842    0.08996   -0.25002
 60 O    -0.00721   -0.24490   -0.27354
 61 Rh   -0.03120    0.39620    0.04555
 62 Rh   -0.01632   -0.22337   -0.14928
 63 O     0.01110    0.05086    0.00709
 64 O    -0.04832   -0.08376    0.00930
 65 O    -0.00911   -0.03206   -0.06630
 66 O    -0.03085   -0.09672   -0.10953
 67 Rh   -0.12848    0.24359   -0.19258
 68 Rh   -0.11840   -0.06732    0.09890
 69 O     0.15222    0.22627    0.54046
 70 O    -0.05381   -0.06736    0.64107
 71 O    -0.01274   -0.04895    0.30491
 72 N    -0.26854   -0.29243    1.19872
 73 O     0.05588    0.13913   -0.48148
 74 N     0.17514    0.19883   -0.74173

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277253    4.501796   25.043126    ( 0.0000,  0.0000,  0.0000)
  73 O      2.988408    4.465942   23.887451    ( 0.0000,  0.0000,  0.0000)
  74 N      3.459009    4.472909   26.163395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:39:21  -3.17   +inf  -460.449272    3      1      
iter:   2  18:42:48  -3.39  -2.85  -461.118703    3      1      
iter:   3  18:46:14  -3.62  -2.16  -460.477088    3      1      
iter:   4  18:49:40  -4.06  -2.74  -460.431267    3      1      
iter:   5  18:53:06  -4.58  -3.41  -460.430381    3      1      
iter:   6  18:56:32  -4.52  -3.45  -460.426374    3      1      
iter:   7  18:59:58  -4.48  -3.73  -460.425710    3      1      
iter:   8  19:03:24  -4.87  -3.63  -460.422889    3      1      
iter:   9  19:06:51  -5.29  -3.94  -460.424715    3      1      
iter:  10  19:10:17  -5.27  -3.79  -460.422940    3      1      
iter:  11  19:13:43  -5.42  -4.05  -460.422850    3      1      
iter:  12  19:17:07  -5.59  -4.15  -460.422566    3      1      
iter:  13  19:20:17  -6.13  -4.02  -460.423076    2      1      
iter:  14  19:23:28  -6.07  -3.91  -460.422515    3      1      
iter:  15  19:26:39  -6.05  -4.33  -460.422873    3      1      
iter:  16  19:29:49  -6.33  -4.35  -460.422411    2      1      
iter:  17  19:33:00  -6.76  -4.35  -460.422521    2      1      
iter:  18  19:36:10  -6.94  -4.51  -460.422439    2      1      
iter:  19  19:39:21  -7.26  -4.45  -460.422684    2      1      
iter:  20  19:42:33  -7.21  -4.25  -460.422482    2      1      
iter:  21  19:45:45  -6.96  -4.65  -460.422652    2      1      
iter:  22  19:48:57  -7.49  -4.77  -460.422504    2      1      

Converged after 22 iterations.

Dipole moment: (-93.861938, -51.896771, 0.319100) |e|*Ang

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

Kinetic:       +107.603133
Potential:     -262.093024
External:        +0.000000
XC:            -328.276669
Entropy (-ST):   -1.825528
Local:          +23.256820
--------------------------
Free energy:   -461.335268
Extrapolated:  -460.422504

Fermi level: -6.09082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28918    0.19535
  0   331     -6.09125    0.11135
  0   332     -6.05136    0.08947
  0   333     -6.02848    0.07756

  1   330     -6.21442    0.34438
  1   331     -6.15367    0.28985
  1   332     -6.10279    0.23551
  1   333     -6.07950    0.20966



Forces in eV/Ang:
  0 O    -0.00213   -0.02327    1.17173
  1 Rh    0.00966    0.01075   -0.95014
  2 Rh   -0.00611   -0.00073    1.10418
  3 O    -1.20597    0.00090   -0.63332
  4 O     1.20309    0.00071   -0.63485
  5 O    -0.02018   -0.03541   -0.70235
  6 O     0.00598   -0.01139    0.66517
  7 Rh    0.01356   -0.02924   -0.05175
  8 Rh    0.05722    0.04207    0.19106
  9 O    -0.99969    0.00303    0.00345
 10 O     1.01902    0.00449    0.06873
 11 O     0.02652   -0.04555   -0.29343
 12 O    -0.03654    0.00700    0.12361
 13 Rh    0.08082   -0.30143    0.14395
 14 Rh   -0.04321    0.26231   -0.03896
 15 O    -0.10615   -0.04879   -0.04744
 16 O     0.02102   -0.07613   -0.05971
 17 O    -0.00987    0.12192   -0.13580
 18 O    -0.01200   -0.00462   -0.01401
 19 Rh    0.22430   -0.15812   -0.07731
 20 Rh   -0.16285    0.09994   -0.13743
 21 O     0.10804    0.12668    0.10300
 22 O     0.04854   -0.17976    0.01346
 23 O    -0.06403    0.14946    0.05769
 24 O    -0.00134   -0.00331    1.19775
 25 Rh    0.00933   -0.00960   -0.94082
 26 Rh   -0.00674   -0.00076    1.08786
 27 O    -1.23320    0.01375   -0.63675
 28 O     1.23047    0.01397   -0.63822
 29 O    -0.01612    0.00166   -0.65429
 30 O     0.00711   -0.00121    0.74991
 31 Rh    0.02217    0.02031   -0.02925
 32 Rh    0.04603   -0.00709    0.18836
 33 O    -1.03474    0.02410   -0.02153
 34 O     1.05424    0.01665    0.03642
 35 O     0.00545    0.02085   -0.28607
 36 O     0.05847    0.14742    0.10902
 37 Rh    0.05034   -0.30782    0.19841
 38 Rh    0.01490   -0.04878   -0.15994
 39 O    -0.03801    0.08719    0.07211
 40 O    -0.02805    0.27257   -0.09732
 41 O    -0.04843   -0.03675    0.46618
 42 O     0.01058    0.14613   -0.02936
 43 Rh    0.02361   -0.19855   -0.10362
 44 Rh   -0.09977    0.24795   -2.99810
 45 O     0.24472   -0.39796    0.71365
 46 O    -0.16050   -0.08483    0.74662
 47 O     0.00542   -0.11826    0.30263
 48 O    -0.00170    0.01836    1.17281
 49 Rh    0.00951    0.01437   -0.93777
 50 Rh   -0.00592    0.00017    1.10393
 51 O    -1.23296   -0.01354   -0.63623
 52 O     1.23039   -0.01359   -0.63784
 53 O    -0.01912   -0.00709   -0.70498
 54 O     0.00629    0.02195    0.66480
 55 Rh    0.01629   -0.01732   -0.01282
 56 Rh    0.06017    0.07246    0.40087
 57 O    -1.04581   -0.00245    0.00947
 58 O     1.06288    0.00039    0.06479
 59 O     0.02837    0.09005   -0.25003
 60 O    -0.00721   -0.24453   -0.27364
 61 Rh   -0.03120    0.39633    0.04406
 62 Rh   -0.01631   -0.22316   -0.14994
 63 O     0.01094    0.05092    0.00685
 64 O    -0.04817   -0.08370    0.00898
 65 O    -0.00912   -0.03165   -0.06741
 66 O    -0.03095   -0.09649   -0.10968
 67 Rh   -0.12803    0.24301   -0.18538
 68 Rh   -0.11838   -0.06721    0.10698
 69 O     0.15164    0.22711    0.54696
 70 O    -0.05364   -0.06722    0.64808
 71 O    -0.01251   -0.04984    0.31368
 72 N    -0.24095   -0.23484    0.33508
 73 O     0.00528    0.12545   -0.46681
 74 N     0.22963    0.16990    0.18417

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266420    4.495022   25.048314    ( 0.0000,  0.0000,  0.0000)
  73 O      2.992252    4.469684   23.881334    ( 0.0000,  0.0000,  0.0000)
  74 N      3.464727    4.476176   26.161473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:23:45  -2.79   +inf  -460.469268    3      1      
iter:   2  20:26:57  -3.12  -2.83  -461.407578    3      1      
iter:   3  20:30:09  -3.45  -2.05  -460.444004    3      1      
iter:   4  20:33:21  -3.87  -3.00  -460.435245    3      1      
iter:   5  20:36:33  -4.11  -3.38  -460.430838    2      1      
iter:   6  20:39:45  -4.33  -3.53  -460.429132    2      1      
iter:   7  20:42:57  -4.85  -3.61  -460.428887    2      1      
iter:   8  20:46:09  -5.38  -3.92  -460.429095    2      1      
iter:   9  20:49:21  -5.39  -4.07  -460.428064    2      1      
iter:  10  20:52:33  -5.14  -3.74  -460.429291    2      1      
iter:  11  20:55:45  -5.80  -4.02  -460.428735    2      1      
iter:  12  20:58:57  -6.18  -4.07  -460.428619    2      1      
iter:  13  21:02:09  -6.45  -4.26  -460.428726    2      1      
iter:  14  21:05:21  -6.98  -4.35  -460.428653    2      1      
iter:  15  21:08:33  -7.08  -4.62  -460.428545    2      1      
iter:  16  21:11:44  -7.25  -4.66  -460.428834    2      1      
iter:  17  21:14:56  -7.13  -4.51  -460.428570    2      1      
iter:  18  21:18:08  -7.12  -4.72  -460.428642    2      1      
iter:  19  21:21:20  -7.62  -4.60  -460.428682    2      1      

Converged after 19 iterations.

Dipole moment: (-93.862300, -51.898103, 0.333476) |e|*Ang

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

Kinetic:       +107.652679
Potential:     -262.170259
External:        +0.000000
XC:            -328.254248
Entropy (-ST):   -1.825472
Local:          +23.255882
--------------------------
Free energy:   -461.341418
Extrapolated:  -460.428682

Fermi level: -6.07821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27665    0.19537
  0   331     -6.07867    0.11137
  0   332     -6.03871    0.08944
  0   333     -6.01621    0.07773

  1   330     -6.20176    0.34434
  1   331     -6.14101    0.28979
  1   332     -6.09042    0.23577
  1   333     -6.06685    0.20960



Forces in eV/Ang:
  0 O    -0.00213   -0.02331    1.17285
  1 Rh    0.00967    0.01078   -0.94838
  2 Rh   -0.00611   -0.00084    1.10601
  3 O    -1.20580    0.00090   -0.63198
  4 O     1.20292    0.00072   -0.63350
  5 O    -0.02012   -0.03544   -0.70231
  6 O     0.00601   -0.01140    0.66411
  7 Rh    0.01354   -0.02921   -0.05226
  8 Rh    0.05720    0.04186    0.19093
  9 O    -0.99942    0.00303    0.00313
 10 O     1.01875    0.00449    0.06840
 11 O     0.02643   -0.04563   -0.29389
 12 O    -0.03652    0.00683    0.12292
 13 Rh    0.08085   -0.30146    0.14294
 14 Rh   -0.04323    0.26208   -0.03985
 15 O    -0.10603   -0.04879   -0.04768
 16 O     0.02092   -0.07613   -0.05987
 17 O    -0.00984    0.12192   -0.13550
 18 O    -0.01199   -0.00414   -0.01362
 19 Rh    0.22450   -0.15845   -0.08680
 20 Rh   -0.16325    0.10153   -0.14394
 21 O     0.10912    0.12656    0.09699
 22 O     0.04742   -0.18002    0.00706
 23 O    -0.06424    0.14835    0.05104
 24 O    -0.00135   -0.00332    1.19880
 25 Rh    0.00935   -0.00978   -0.93907
 26 Rh   -0.00674   -0.00079    1.08955
 27 O    -1.23303    0.01372   -0.63547
 28 O     1.23029    0.01393   -0.63693
 29 O    -0.01606    0.00165   -0.65427
 30 O     0.00714   -0.00123    0.74891
 31 Rh    0.02215    0.02009   -0.02977
 32 Rh    0.04601   -0.00714    0.18815
 33 O    -1.03449    0.02408   -0.02183
 34 O     1.05399    0.01663    0.03612
 35 O     0.00543    0.02084   -0.28641
 36 O     0.05841    0.14736    0.10835
 37 Rh    0.05020   -0.30745    0.19756
 38 Rh    0.01483   -0.04884   -0.16097
 39 O    -0.03791    0.08714    0.07186
 40 O    -0.02816    0.27258   -0.09744
 41 O    -0.04775   -0.03698    0.46319
 42 O     0.01050    0.14592   -0.02899
 43 Rh    0.02456   -0.19754   -0.10986
 44 Rh   -0.09955    0.24697   -2.99478
 45 O     0.24501   -0.39737    0.70690
 46 O    -0.16088   -0.08432    0.73985
 47 O     0.00550   -0.11790    0.29335
 48 O    -0.00170    0.01841    1.17391
 49 Rh    0.00952    0.01452   -0.93602
 50 Rh   -0.00592    0.00031    1.10574
 51 O    -1.23278   -0.01351   -0.63498
 52 O     1.23020   -0.01356   -0.63657
 53 O    -0.01905   -0.00703   -0.70492
 54 O     0.00633    0.02199    0.66375
 55 Rh    0.01627   -0.01712   -0.01333
 56 Rh    0.06014    0.07270    0.40069
 57 O    -1.04556   -0.00245    0.00917
 58 O     1.06264    0.00040    0.06449
 59 O     0.02828    0.09013   -0.25052
 60 O    -0.00722   -0.24431   -0.27424
 61 Rh   -0.03134    0.39609    0.04308
 62 Rh   -0.01634   -0.22287   -0.15085
 63 O     0.01105    0.05096    0.00656
 64 O    -0.04829   -0.08371    0.00880
 65 O    -0.00917   -0.03160   -0.06729
 66 O    -0.03093   -0.09673   -0.10922
 67 Rh   -0.12763    0.24231   -0.19194
 68 Rh   -0.11841   -0.06800    0.09971
 69 O     0.15198    0.22656    0.54032
 70 O    -0.05410   -0.06761    0.64209
 71 O    -0.01263   -0.04904    0.30648
 72 N    -0.32143   -0.14751   -0.62702
 73 O     0.02280    0.05709    0.11648
 74 N     0.22375    0.10360    0.64825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254606    4.488109   25.047294    ( 0.0000,  0.0000,  0.0000)
  73 O      2.996101    4.473350   23.877860    ( 0.0000,  0.0000,  0.0000)
  74 N      3.470764    4.478985   26.163923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:51:35  -2.83   +inf  -460.472206    3      1      
iter:   2  21:54:34  -3.29  -2.87  -460.699877    3      1      
iter:   3  21:57:34  -3.52  -2.34  -460.547570    3      1      
iter:   4  22:00:34  -3.92  -2.53  -460.437976    3      1      
iter:   5  22:03:34  -4.25  -3.61  -460.434346    3      1      
iter:   6  22:06:33  -4.49  -3.60  -460.433144    3      1      
iter:   7  22:09:33  -4.76  -3.48  -460.432570    3      1      
iter:   8  22:12:34  -4.95  -3.52  -460.432738    3      1      
iter:   9  22:15:34  -5.06  -3.89  -460.432351    3      1      
iter:  10  22:18:34  -5.50  -4.02  -460.432708    2      1      
iter:  11  22:21:33  -5.43  -3.57  -460.433184    3      1      
iter:  12  22:24:34  -5.83  -3.91  -460.432513    2      1      
iter:  13  22:27:34  -5.95  -4.17  -460.432860    2      1      
iter:  14  22:30:33  -6.32  -4.14  -460.432573    2      1      
iter:  15  22:33:32  -6.37  -4.34  -460.432764    2      1      
iter:  16  22:36:32  -6.43  -4.17  -460.432518    2      1      
iter:  17  22:39:31  -6.94  -4.20  -460.432644    2      1      
iter:  18  22:42:30  -6.99  -4.53  -460.432458    2      1      
iter:  19  22:45:29  -7.19  -4.76  -460.432657    2      1      
iter:  20  22:48:28  -7.14  -4.60  -460.432468    2      1      
iter:  21  22:51:28  -7.23  -4.83  -460.432514    2      1      
iter:  22  22:54:27  -7.54  -4.90  -460.432445    2      1      

Converged after 22 iterations.

Dipole moment: (-93.866333, -51.899128, 0.319903) |e|*Ang

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

Kinetic:       +106.896503
Potential:     -261.582874
External:        +0.000000
XC:            -328.090198
Entropy (-ST):   -1.826016
Local:          +23.257133
--------------------------
Free energy:   -461.345453
Extrapolated:  -460.432445

Fermi level: -6.08915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28741    0.19533
  0   331     -6.08946    0.11129
  0   332     -6.04975    0.08951
  0   333     -6.02721    0.07776

  1   330     -6.21281    0.34443
  1   331     -6.15182    0.28967
  1   332     -6.10124    0.23565
  1   333     -6.07766    0.20948



Forces in eV/Ang:
  0 O    -0.00212   -0.02327    1.17362
  1 Rh    0.00964    0.01075   -0.94570
  2 Rh   -0.00611   -0.00070    1.10902
  3 O    -1.20614    0.00089   -0.63185
  4 O     1.20327    0.00071   -0.63338
  5 O    -0.02022   -0.03535   -0.70303
  6 O     0.00590   -0.01137    0.66645
  7 Rh    0.01354   -0.02924   -0.05077
  8 Rh    0.05727    0.04207    0.19253
  9 O    -0.99974    0.00303    0.00361
 10 O     1.01907    0.00449    0.06890
 11 O     0.02644   -0.04551   -0.29307
 12 O    -0.03640    0.00693    0.12320
 13 Rh    0.08080   -0.30140    0.14441
 14 Rh   -0.04316    0.26262   -0.03771
 15 O    -0.10575   -0.04877   -0.04693
 16 O     0.02063   -0.07613   -0.05895
 17 O    -0.01001    0.12231   -0.13322
 18 O    -0.01207   -0.00422   -0.01434
 19 Rh    0.22429   -0.15842   -0.08502
 20 Rh   -0.16331    0.10215   -0.14708
 21 O     0.10876    0.12668    0.09613
 22 O     0.04800   -0.17988    0.00676
 23 O    -0.06380    0.14766    0.04893
 24 O    -0.00133   -0.00330    1.19966
 25 Rh    0.00931   -0.00961   -0.93634
 26 Rh   -0.00674   -0.00076    1.09267
 27 O    -1.23337    0.01377   -0.63525
 28 O     1.23064    0.01399   -0.63673
 29 O    -0.01615    0.00167   -0.65496
 30 O     0.00702   -0.00120    0.75121
 31 Rh    0.02214    0.02042   -0.02824
 32 Rh    0.04607   -0.00710    0.18968
 33 O    -1.03479    0.02412   -0.02132
 34 O     1.05429    0.01668    0.03665
 35 O     0.00540    0.02084   -0.28562
 36 O     0.05859    0.14741    0.10878
 37 Rh    0.05035   -0.30607    0.20057
 38 Rh    0.01486   -0.04882   -0.15851
 39 O    -0.03749    0.08720    0.07239
 40 O    -0.02861    0.27262   -0.09634
 41 O    -0.04826   -0.03665    0.46719
 42 O     0.01030    0.14595   -0.02969
 43 Rh    0.02459   -0.19651   -0.11093
 44 Rh   -0.10108    0.24563   -3.00022
 45 O     0.24476   -0.39627    0.70183
 46 O    -0.16028   -0.08381    0.73405
 47 O     0.00575   -0.11795    0.29016
 48 O    -0.00169    0.01835    1.17469
 49 Rh    0.00949    0.01437   -0.93330
 50 Rh   -0.00592    0.00013    1.10876
 51 O    -1.23313   -0.01356   -0.63475
 52 O     1.23056   -0.01361   -0.63636
 53 O    -0.01915   -0.00716   -0.70568
 54 O     0.00622    0.02192    0.66607
 55 Rh    0.01625   -0.01742   -0.01181
 56 Rh    0.06021    0.07250    0.40229
 57 O    -1.04586   -0.00249    0.00968
 58 O     1.06293    0.00035    0.06502
 59 O     0.02830    0.09001   -0.24967
 60 O    -0.00711   -0.24446   -0.27405
 61 Rh   -0.03112    0.39453    0.04604
 62 Rh   -0.01626   -0.22343   -0.14880
 63 O     0.01145    0.05088    0.00724
 64 O    -0.04870   -0.08377    0.00961
 65 O    -0.00931   -0.03200   -0.06484
 66 O    -0.03098   -0.09681   -0.10995
 67 Rh   -0.12794    0.24135   -0.19237
 68 Rh   -0.11821   -0.06880    0.09625
 69 O     0.15137    0.22543    0.53560
 70 O    -0.05341   -0.06825    0.63698
 71 O    -0.01244   -0.04828    0.30392
 72 N     0.03270   -0.00046    0.08260
 73 O    -0.07013    0.00495    0.08941
 74 N     0.00635    0.06197   -0.12473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250754    4.485354   25.047527    ( 0.0000,  0.0000,  0.0000)
  73 O      2.996843    4.474647   23.878797    ( 0.0000,  0.0000,  0.0000)
  74 N      3.472526    4.480517   26.161918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:07:17  -3.68   +inf  -460.547484    3      1      
iter:   2  23:10:17  -2.80  -2.54  -465.482621    3      1      
iter:   3  23:13:17  -3.13  -1.71  -460.466060    3      1      
iter:   4  23:16:16  -3.74  -2.89  -460.434861    3      1      
iter:   5  23:19:15  -4.45  -3.67  -460.435385    3      1      
iter:   6  23:22:14  -4.97  -3.71  -460.434088    2      1      
iter:   7  23:25:14  -5.20  -3.97  -460.433466    2      1      
iter:   8  23:28:13  -5.55  -4.01  -460.432574    3      1      
iter:   9  23:31:12  -5.84  -4.16  -460.433180    2      1      
iter:  10  23:34:12  -5.92  -4.14  -460.432578    2      1      
iter:  11  23:37:11  -6.01  -4.33  -460.432618    2      1      
iter:  12  23:40:10  -6.35  -4.45  -460.432342    2      1      
iter:  13  23:43:10  -6.75  -4.34  -460.432463    2      1      
iter:  14  23:46:09  -7.04  -4.48  -460.432370    2      1      
iter:  15  23:49:08  -6.98  -4.41  -460.432473    2      1      
iter:  16  23:52:08  -7.32  -4.80  -460.432348    2      1      
iter:  17  23:55:07  -7.43  -4.67  -460.432404    2      1      

Converged after 17 iterations.

Dipole moment: (-93.867900, -51.899800, 0.318027) |e|*Ang

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

Kinetic:       +107.117201
Potential:     -261.738229
External:        +0.000000
XC:            -328.157378
Entropy (-ST):   -1.825956
Local:          +23.258980
--------------------------
Free energy:   -461.345382
Extrapolated:  -460.432404

Fermi level: -6.09122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28956    0.19534
  0   331     -6.09157    0.11130
  0   332     -6.05175    0.08947
  0   333     -6.02958    0.07791

  1   330     -6.21479    0.34436
  1   331     -6.15389    0.28966
  1   332     -6.10361    0.23597
  1   333     -6.07973    0.20947



Forces in eV/Ang:
  0 O    -0.00212   -0.02320    1.17260
  1 Rh    0.00966    0.01076   -0.94772
  2 Rh   -0.00610   -0.00057    1.10580
  3 O    -1.20612    0.00090   -0.63260
  4 O     1.20325    0.00071   -0.63414
  5 O    -0.02018   -0.03529   -0.70283
  6 O     0.00609   -0.01134    0.66575
  7 Rh    0.01352   -0.02924   -0.05187
  8 Rh    0.05722    0.04221    0.19199
  9 O    -0.99943    0.00303    0.00363
 10 O     1.01877    0.00449    0.06891
 11 O     0.02628   -0.04539   -0.29361
 12 O    -0.03637    0.00635    0.12247
 13 Rh    0.08078   -0.30138    0.14275
 14 Rh   -0.04317    0.26267   -0.03931
 15 O    -0.10593   -0.04877   -0.04760
 16 O     0.02080   -0.07613   -0.05970
 17 O    -0.01010    0.12223   -0.13607
 18 O    -0.01214   -0.00423   -0.01420
 19 Rh    0.22430   -0.15855   -0.08327
 20 Rh   -0.16314    0.10113   -0.14289
 21 O     0.10818    0.12679    0.09895
 22 O     0.04840   -0.17973    0.00948
 23 O    -0.06375    0.14896    0.05422
 24 O    -0.00133   -0.00331    1.19874
 25 Rh    0.00933   -0.00946   -0.93837
 26 Rh   -0.00674   -0.00076    1.08954
 27 O    -1.23336    0.01380   -0.63595
 28 O     1.23062    0.01402   -0.63743
 29 O    -0.01609    0.00166   -0.65469
 30 O     0.00725   -0.00121    0.75040
 31 Rh    0.02213    0.02061   -0.02934
 32 Rh    0.04600   -0.00710    0.18914
 33 O    -1.03448    0.02417   -0.02123
 34 O     1.05398    0.01673    0.03671
 35 O     0.00524    0.02085   -0.28620
 36 O     0.05859    0.14745    0.10828
 37 Rh    0.05048   -0.30583    0.19827
 38 Rh    0.01489   -0.04880   -0.16023
 39 O    -0.03774    0.08727    0.07178
 40 O    -0.02835    0.27267   -0.09710
 41 O    -0.04864   -0.03656    0.46021
 42 O     0.01055    0.14607   -0.02951
 43 Rh    0.02455   -0.19644   -0.10829
 44 Rh   -0.10008    0.24617   -3.01050
 45 O     0.24425   -0.39750    0.70856
 46 O    -0.15993   -0.08450    0.74061
 47 O     0.00520   -0.11832    0.29465
 48 O    -0.00170    0.01829    1.17368
 49 Rh    0.00951    0.01422   -0.93531
 50 Rh   -0.00592    0.00001    1.10555
 51 O    -1.23311   -0.01359   -0.63544
 52 O     1.23054   -0.01364   -0.63705
 53 O    -0.01911   -0.00720   -0.70546
 54 O     0.00642    0.02190    0.66538
 55 Rh    0.01623   -0.01762   -0.01291
 56 Rh    0.06016    0.07234    0.40174
 57 O    -1.04556   -0.00254    0.00977
 58 O     1.06264    0.00031    0.06507
 59 O     0.02815    0.08990   -0.25020
 60 O    -0.00709   -0.24389   -0.27472
 61 Rh   -0.03100    0.39418    0.04381
 62 Rh   -0.01628   -0.22350   -0.15033
 63 O     0.01119    0.05082    0.00665
 64 O    -0.04845   -0.08381    0.00892
 65 O    -0.00938   -0.03188   -0.06745
 66 O    -0.03108   -0.09683   -0.10987
 67 Rh   -0.12805    0.24132   -0.18978
 68 Rh   -0.11809   -0.06811    0.10151
 69 O     0.15102    0.22633    0.54128
 70 O    -0.05326   -0.06768    0.64283
 71 O    -0.01233   -0.04909    0.30929
 72 N     0.07131    0.02193    0.02353
 73 O    -0.12443   -0.01759   -0.00192
 74 N    -0.00063    0.03355    0.04589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247880    4.482729   25.046966    ( 0.0000,  0.0000,  0.0000)
  73 O      2.996358    4.476047   23.878717    ( 0.0000,  0.0000,  0.0000)
  74 N      3.474216    4.481775   26.160657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:14  -3.95   +inf  -460.440451    3      1      
iter:   2  00:13:14  -3.86  -3.11  -460.759207    3      1      
iter:   3  00:16:15  -4.09  -2.29  -460.439208    3      1      
iter:   4  00:19:14  -4.68  -3.32  -460.432243    3      1      
iter:   5  00:22:15  -5.28  -4.36  -460.432224    2      1      
iter:   6  00:25:16  -5.67  -4.39  -460.432126    2      1      
iter:   7  00:28:16  -5.93  -4.57  -460.432043    2      1      
iter:   8  00:31:16  -6.23  -4.42  -460.431860    2      1      
iter:   9  00:34:16  -6.47  -4.26  -460.432182    2      1      
iter:  10  00:37:15  -6.60  -4.41  -460.431799    2      1      
iter:  11  00:40:15  -7.02  -4.58  -460.431913    2      1      
iter:  12  00:43:14  -7.32  -4.76  -460.431860    2      1      
iter:  13  00:46:13  -7.63  -4.69  -460.431871    2      1      

Converged after 13 iterations.

Dipole moment: (-93.868766, -51.900305, 0.316900) |e|*Ang

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

Kinetic:       +107.216592
Potential:     -261.814911
External:        +0.000000
XC:            -328.178132
Entropy (-ST):   -1.826249
Local:          +23.257703
--------------------------
Free energy:   -461.344996
Extrapolated:  -460.431871

Fermi level: -6.09236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.29055    0.19531
  0   331     -6.09267    0.11129
  0   332     -6.05288    0.08946
  0   333     -6.03083    0.07797

  1   330     -6.21583    0.34429
  1   331     -6.15513    0.28976
  1   332     -6.10484    0.23607
  1   333     -6.08091    0.20952



Forces in eV/Ang:
  0 O    -0.00212   -0.02329    1.17304
  1 Rh    0.00967    0.01075   -0.94857
  2 Rh   -0.00611   -0.00074    1.10629
  3 O    -1.20581    0.00090   -0.63245
  4 O     1.20293    0.00071   -0.63400
  5 O    -0.02018   -0.03536   -0.70316
  6 O     0.00603   -0.01140    0.66476
  7 Rh    0.01355   -0.02925   -0.05253
  8 Rh    0.05722    0.04184    0.19101
  9 O    -0.99961    0.00303    0.00303
 10 O     1.01895    0.00448    0.06829
 11 O     0.02641   -0.04556   -0.29400
 12 O    -0.03651    0.00619    0.12249
 13 Rh    0.08076   -0.30139    0.14344
 14 Rh   -0.04317    0.26232   -0.03878
 15 O    -0.10608   -0.04879   -0.04739
 16 O     0.02095   -0.07614   -0.05957
 17 O    -0.00991    0.12218   -0.13471
 18 O    -0.01212   -0.00456   -0.01388
 19 Rh    0.22431   -0.15858   -0.08254
 20 Rh   -0.16329    0.10114   -0.14454
 21 O     0.10846    0.12684    0.09801
 22 O     0.04820   -0.17965    0.00868
 23 O    -0.06361    0.14832    0.05269
 24 O    -0.00133   -0.00330    1.19905
 25 Rh    0.00933   -0.00967   -0.93923
 26 Rh   -0.00674   -0.00076    1.08991
 27 O    -1.23304    0.01376   -0.63588
 28 O     1.23031    0.01398   -0.63736
 29 O    -0.01613    0.00167   -0.65503
 30 O     0.00717   -0.00121    0.74957
 31 Rh    0.02216    0.02029   -0.02993
 32 Rh    0.04603   -0.00708    0.18810
 33 O    -1.03467    0.02409   -0.02181
 34 O     1.05416    0.01665    0.03612
 35 O     0.00539    0.02085   -0.28659
 36 O     0.05854    0.14748    0.10828
 37 Rh    0.05056   -0.30621    0.19888
 38 Rh    0.01488   -0.04877   -0.15969
 39 O    -0.03784    0.08715    0.07222
 40 O    -0.02826    0.27253   -0.09699
 41 O    -0.04852   -0.03635    0.46065
 42 O     0.01060    0.14615   -0.02924
 43 Rh    0.02490   -0.19677   -0.10813
 44 Rh   -0.10108    0.24360   -3.01152
 45 O     0.24434   -0.39732    0.70696
 46 O    -0.15997   -0.08417    0.73920
 47 O     0.00527   -0.11866    0.29305
 48 O    -0.00169    0.01838    1.17412
 49 Rh    0.00950    0.01443   -0.93618
 50 Rh   -0.00592    0.00017    1.10604
 51 O    -1.23280   -0.01355   -0.63537
 52 O     1.23023   -0.01360   -0.63699
 53 O    -0.01912   -0.00714   -0.70580
 54 O     0.00635    0.02196    0.66438
 55 Rh    0.01627   -0.01729   -0.01350
 56 Rh    0.06017    0.07270    0.40078
 57 O    -1.04575   -0.00245    0.00919
 58 O     1.06281    0.00039    0.06448
 59 O     0.02828    0.09005   -0.25060
 60 O    -0.00720   -0.24371   -0.27473
 61 Rh   -0.03095    0.39448    0.04440
 62 Rh   -0.01629   -0.22317   -0.14978
 63 O     0.01109    0.05096    0.00706
 64 O    -0.04834   -0.08365    0.00924
 65 O    -0.00925   -0.03187   -0.06602
 66 O    -0.03107   -0.09663   -0.10951
 67 Rh   -0.12805    0.24178   -0.19021
 68 Rh   -0.11800   -0.06751    0.09866
 69 O     0.15160    0.22621    0.53887
 70 O    -0.05380   -0.06786    0.64030
 71 O    -0.01240   -0.04822    0.30734
 72 N     0.14373    0.06383    0.10467
 73 O    -0.15354   -0.03198   -0.08766
 74 N    -0.02905    0.01216    0.03830

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                  N               
            O                     
                 O                
          O         Rh            
           Rh   O     O           
        O   O     Rh              
         Rh   O     O             
            Oh  RhO               
       Rh     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      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247309    4.480603   25.046040    ( 0.0000,  0.0000,  0.0000)
  73 O      2.993254    4.477817   23.877458    ( 0.0000,  0.0000,  0.0000)
  74 N      3.475218    4.482557   26.159212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:18:22  -4.07   +inf  -460.457166    3      1      
iter:   2  01:21:21  -3.57  -2.94  -461.187160    2      1      
iter:   3  01:24:21  -3.84  -2.11  -460.434711    2      1      
iter:   4  01:27:20  -4.54  -3.32  -460.433363    3      1      
iter:   5  01:30:19  -5.17  -3.98  -460.432732    2      1      
iter:   6  01:33:18  -5.70  -4.01  -460.432161    2      1      
iter:   7  01:36:17  -5.94  -4.35  -460.431956    2      1      
iter:   8  01:39:16  -6.37  -4.49  -460.432223    2      1      
iter:   9  01:42:15  -6.80  -4.58  -460.431998    2      1      
iter:  10  01:45:14  -6.97  -4.53  -460.432075    2      1      
iter:  11  01:48:14  -6.80  -4.58  -460.432277    2      1      
iter:  12  01:51:12  -7.10  -4.49  -460.431981    2      1      
iter:  13  01:54:12  -7.35  -4.51  -460.432057    2      1      
iter:  14  01:57:11  -7.77  -4.91  -460.432058    2      1      

Converged after 14 iterations.

Dipole moment: (-93.868608, -51.900740, 0.318548) |e|*Ang

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

Kinetic:       +107.104693
Potential:     -261.720149
External:        +0.000000
XC:            -328.159154
Entropy (-ST):   -1.826059
Local:          +23.255580
--------------------------
Free energy:   -461.345088
Extrapolated:  -460.432058

Fermi level: -6.09129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28964    0.19534
  0   331     -6.09167    0.11132
  0   332     -6.05178    0.08944
  0   333     -6.02977    0.07797

  1   330     -6.21478    0.34430
  1   331     -6.15403    0.28973
  1   332     -6.10384    0.23615
  1   333     -6.07980    0.20947



Forces in eV/Ang:
  0 O    -0.00212   -0.02323    1.17223
  1 Rh    0.00967    0.01076   -0.94852
  2 Rh   -0.00611   -0.00059    1.10607
  3 O    -1.20585    0.00090   -0.63232
  4 O     1.20297    0.00071   -0.63386
  5 O    -0.02017   -0.03529   -0.70236
  6 O     0.00619   -0.01136    0.66544
  7 Rh    0.01353   -0.02923   -0.05210
  8 Rh    0.05719    0.04214    0.19131
  9 O    -0.99928    0.00303    0.00325
 10 O     1.01862    0.00449    0.06851
 11 O     0.02623   -0.04540   -0.29359
 12 O    -0.03637    0.00622    0.12227
 13 Rh    0.08077   -0.30134    0.14253
 14 Rh   -0.04319    0.26263   -0.03948
 15 O    -0.10595   -0.04877   -0.04746
 16 O     0.02082   -0.07614   -0.05969
 17 O    -0.01003    0.12246   -0.13609
 18 O    -0.01215   -0.00428   -0.01403
 19 Rh    0.22431   -0.15878   -0.08435
 20 Rh   -0.16318    0.10202   -0.14167
 21 O     0.10862    0.12692    0.09680
 22 O     0.04798   -0.17958    0.00730
 23 O    -0.06389    0.14922    0.05657
 24 O    -0.00133   -0.00330    1.19833
 25 Rh    0.00934   -0.00948   -0.93917
 26 Rh   -0.00675   -0.00076    1.08976
 27 O    -1.23309    0.01380   -0.63569
 28 O     1.23035    0.01402   -0.63717
 29 O    -0.01609    0.00166   -0.65424
 30 O     0.00736   -0.00121    0.75011
 31 Rh    0.02214    0.02058   -0.02954
 32 Rh    0.04598   -0.00710    0.18846
 33 O    -1.03433    0.02416   -0.02158
 34 O     1.05383    0.01672    0.03633
 35 O     0.00520    0.02084   -0.28620
 36 O     0.05855    0.14749    0.10802
 37 Rh    0.05056   -0.30579    0.19812
 38 Rh    0.01486   -0.04877   -0.16030
 39 O    -0.03775    0.08725    0.07229
 40 O    -0.02831    0.27264   -0.09687
 41 O    -0.04936   -0.03615    0.45856
 42 O     0.01055    0.14614   -0.02922
 43 Rh    0.02435   -0.19639   -0.10730
 44 Rh   -0.09784    0.24235   -3.00366
 45 O     0.24400   -0.39730    0.70899
 46 O    -0.15952   -0.08473    0.73987
 47 O     0.00328   -0.11882    0.29669
 48 O    -0.00169    0.01831    1.17331
 49 Rh    0.00951    0.01425   -0.93612
 50 Rh   -0.00592    0.00003    1.10582
 51 O    -1.23284   -0.01359   -0.63518
 52 O     1.23027   -0.01364   -0.63679
 53 O    -0.01910   -0.00721   -0.70498
 54 O     0.00652    0.02192    0.66506
 55 Rh    0.01624   -0.01760   -0.01312
 56 Rh    0.06013    0.07241    0.40106
 57 O    -1.04542   -0.00252    0.00941
 58 O     1.06249    0.00032    0.06469
 59 O     0.02809    0.08991   -0.25018
 60 O    -0.00708   -0.24373   -0.27495
 61 Rh   -0.03094    0.39393    0.04368
 62 Rh   -0.01631   -0.22347   -0.15045
 63 O     0.01117    0.05085    0.00714
 64 O    -0.04839   -0.08376    0.00931
 65 O    -0.00936   -0.03211   -0.06741
 66 O    -0.03112   -0.09683   -0.10973
 67 Rh   -0.12855    0.24160   -0.18993
 68 Rh   -0.11795   -0.06821    0.10085
 69 O     0.15140    0.22599    0.53992
 70 O    -0.05345   -0.06751    0.64096
 71 O    -0.01252   -0.04884    0.31100
 72 N     0.09668    0.08909    0.01695
 73 O    -0.13375   -0.04519    0.00292
 74 N    -0.02462   -0.00626    0.07327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246994    4.477481   25.043885    ( 0.0000,  0.0000,  0.0000)
  73 O      2.986468    4.481072   23.876122    ( 0.0000,  0.0000,  0.0000)
  74 N      3.476669    4.483505   26.155955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:18  -3.57   +inf  -460.436369    3      1      
iter:   2  02:33:17  -3.80  -3.09  -460.792936    3      1      
iter:   3  02:36:17  -4.06  -2.29  -460.434431    2      1      
iter:   4  02:39:24  -4.65  -3.64  -460.432158    3      1      
iter:   5  02:42:23  -4.92  -3.88  -460.432296    3      1      
iter:   6  02:45:23  -5.15  -3.99  -460.431990    2      1      
iter:   7  02:48:22  -5.79  -4.32  -460.432143    2      1      
iter:   8  02:51:21  -6.21  -4.53  -460.431933    2      1      
iter:   9  02:54:20  -6.57  -4.14  -460.432486    2      1      
iter:  10  02:57:19  -6.42  -4.23  -460.431834    2      1      
iter:  11  03:00:18  -6.43  -4.24  -460.432046    2      1      
iter:  12  03:03:18  -6.72  -4.49  -460.432006    2      1      
iter:  13  03:06:17  -7.12  -4.79  -460.432051    2      1      
iter:  14  03:09:16  -7.48  -5.03  -460.431974    2      1      

Converged after 14 iterations.

Dipole moment: (-93.869037, -51.901362, 0.320681) |e|*Ang

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

Kinetic:       +107.158660
Potential:     -261.765825
External:        +0.000000
XC:            -328.168348
Entropy (-ST):   -1.826151
Local:          +23.256616
--------------------------
Free energy:   -461.345049
Extrapolated:  -460.431974

Fermi level: -6.08867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28688    0.19531
  0   331     -6.08897    0.11128
  0   332     -6.04926    0.08949
  0   333     -6.02688    0.07784

  1   330     -6.21227    0.34439
  1   331     -6.15137    0.28970
  1   332     -6.10084    0.23573
  1   333     -6.07720    0.20949



Forces in eV/Ang:
  0 O    -0.00212   -0.02320    1.17263
  1 Rh    0.00965    0.01076   -0.94713
  2 Rh   -0.00611   -0.00058    1.10727
  3 O    -1.20617    0.00090   -0.63251
  4 O     1.20330    0.00071   -0.63406
  5 O    -0.02023   -0.03525   -0.70294
  6 O     0.00594   -0.01128    0.66662
  7 Rh    0.01355   -0.02923   -0.05059
  8 Rh    0.05726    0.04222    0.19272
  9 O    -0.99972    0.00303    0.00359
 10 O     1.01906    0.00449    0.06887
 11 O     0.02643   -0.04538   -0.29280
 12 O    -0.03631    0.00678    0.12364
 13 Rh    0.08073   -0.30132    0.14442
 14 Rh   -0.04314    0.26268   -0.03773
 15 O    -0.10589   -0.04877   -0.04709
 16 O     0.02077   -0.07613   -0.05920
 17 O    -0.01008    0.12225   -0.13404
 18 O    -0.01201   -0.00444   -0.01440
 19 Rh    0.22395   -0.15870   -0.08015
 20 Rh   -0.16321    0.10267   -0.14057
 21 O     0.10806    0.12703    0.09976
 22 O     0.04871   -0.17950    0.01027
 23 O    -0.06432    0.14873    0.05503
 24 O    -0.00133   -0.00331    1.19875
 25 Rh    0.00931   -0.00947   -0.93773
 26 Rh   -0.00675   -0.00076    1.09103
 27 O    -1.23340    0.01382   -0.63586
 28 O     1.23067    0.01404   -0.63735
 29 O    -0.01616    0.00166   -0.65482
 30 O     0.00709   -0.00121    0.75135
 31 Rh    0.02215    0.02060   -0.02808
 32 Rh    0.04606   -0.00710    0.18987
 33 O    -1.03477    0.02418   -0.02132
 34 O     1.05426    0.01675    0.03662
 35 O     0.00540    0.02084   -0.28540
 36 O     0.05864    0.14749    0.10930
 37 Rh    0.05055   -0.30586    0.20049
 38 Rh    0.01491   -0.04877   -0.15860
 39 O    -0.03761    0.08727    0.07225
 40 O    -0.02844    0.27265   -0.09669
 41 O    -0.05025   -0.03563    0.46531
 42 O     0.01036    0.14613   -0.02972
 43 Rh    0.02347   -0.19594   -0.10608
 44 Rh   -0.09436    0.23857   -3.00116
 45 O     0.24399   -0.39642    0.70921
 46 O    -0.15899   -0.08478    0.73770
 47 O    -0.00050   -0.11888    0.29321
 48 O    -0.00169    0.01829    1.17370
 49 Rh    0.00949    0.01423   -0.93469
 50 Rh   -0.00592    0.00002    1.10701
 51 O    -1.23316   -0.01361   -0.63535
 52 O     1.23059   -0.01366   -0.63698
 53 O    -0.01916   -0.00728   -0.70560
 54 O     0.00626    0.02184    0.66625
 55 Rh    0.01625   -0.01762   -0.01166
 56 Rh    0.06020    0.07238    0.40252
 57 O    -1.04584   -0.00255    0.00968
 58 O     1.06291    0.00029    0.06499
 59 O     0.02830    0.08989   -0.24941
 60 O    -0.00700   -0.24422   -0.27373
 61 Rh   -0.03093    0.39382    0.04609
 62 Rh   -0.01625   -0.22353   -0.14873
 63 O     0.01132    0.05083    0.00719
 64 O    -0.04853   -0.08379    0.00941
 65 O    -0.00934   -0.03201   -0.06527
 66 O    -0.03089   -0.09678   -0.11001
 67 Rh   -0.12941    0.24122   -0.18826
 68 Rh   -0.11797   -0.06844    0.10131
 69 O     0.15166    0.22532    0.53999
 70 O    -0.05329   -0.06741    0.63907
 71 O    -0.01287   -0.04827    0.30913
 72 N     0.05355    0.14817   -0.07833
 73 O    -0.09719   -0.07458    0.02150
 74 N    -0.01124   -0.04242    0.16521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248352    4.475609   25.041526    ( 0.0000,  0.0000,  0.0000)
  73 O      2.978863    4.483849   23.874402    ( 0.0000,  0.0000,  0.0000)
  74 N      3.477467    4.483771   26.153158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:22  -3.50   +inf  -460.630740    2      1      
iter:   2  04:00:21  -2.57  -2.42  -469.169762    3      1      
iter:   3  04:03:20  -2.90  -1.60  -460.454068    3      1      
iter:   4  04:06:21  -3.63  -2.99  -460.437291    3      1      
iter:   5  04:09:21  -4.32  -3.31  -460.435796    3      1      
iter:   6  04:12:21  -4.90  -3.56  -460.433338    3      1      
iter:   7  04:15:22  -5.16  -3.84  -460.432347    2      1      
iter:   8  04:18:22  -5.56  -4.11  -460.432319    2      1      
iter:   9  04:21:22  -6.00  -4.23  -460.431919    2      1      
iter:  10  04:24:22  -6.31  -3.96  -460.432149    2      1      
iter:  11  04:27:21  -6.57  -4.29  -460.432070    2      1      
iter:  12  04:30:22  -6.37  -4.41  -460.431816    2      1      
iter:  13  04:33:22  -6.42  -4.48  -460.432052    2      1      
iter:  14  04:36:22  -7.03  -4.50  -460.431922    2      1      
iter:  15  04:39:22  -7.28  -4.73  -460.431806    2      1      
iter:  16  04:42:21  -7.39  -4.42  -460.431904    2      1      
iter:  17  04:45:21  -7.74  -4.75  -460.431898    2      1      

Converged after 17 iterations.

Dipole moment: (-93.867593, -51.901880, 0.325275) |e|*Ang

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

Kinetic:       +107.032828
Potential:     -261.662946
External:        +0.000000
XC:            -328.145143
Entropy (-ST):   -1.825857
Local:          +23.256292
--------------------------
Free energy:   -461.344827
Extrapolated:  -460.431898

Fermi level: -6.08534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28379    0.19537
  0   331     -6.08578    0.11136
  0   332     -6.04583    0.08944
  0   333     -6.02363    0.07788

  1   330     -6.20889    0.34435
  1   331     -6.14807    0.28972
  1   332     -6.09773    0.23597
  1   333     -6.07386    0.20948



Forces in eV/Ang:
  0 O    -0.00211   -0.02317    1.17139
  1 Rh    0.00967    0.01074   -0.94773
  2 Rh   -0.00611   -0.00050    1.10662
  3 O    -1.20544    0.00089   -0.63298
  4 O     1.20256    0.00071   -0.63450
  5 O    -0.02018   -0.03528   -0.70302
  6 O     0.00654   -0.01133    0.66815
  7 Rh    0.01353   -0.02926   -0.05270
  8 Rh    0.05716    0.04236    0.19106
  9 O    -0.99902    0.00302    0.00334
 10 O     1.01835    0.00448    0.06860
 11 O     0.02598   -0.04534   -0.29357
 12 O    -0.03629    0.00612    0.12170
 13 Rh    0.08076   -0.30136    0.14238
 14 Rh   -0.04318    0.26266   -0.03974
 15 O    -0.10598   -0.04877   -0.04747
 16 O     0.02087   -0.07614   -0.05975
 17 O    -0.01029    0.12235   -0.13742
 18 O    -0.01216   -0.00436   -0.01348
 19 Rh    0.22411   -0.15908   -0.08542
 20 Rh   -0.16326    0.10223   -0.14345
 21 O     0.10871    0.12690    0.09588
 22 O     0.04794   -0.17968    0.00634
 23 O    -0.06423    0.14944    0.05955
 24 O    -0.00133   -0.00331    1.19761
 25 Rh    0.00933   -0.00934   -0.93838
 26 Rh   -0.00675   -0.00075    1.09037
 27 O    -1.23267    0.01386   -0.63629
 28 O     1.22993    0.01408   -0.63775
 29 O    -0.01608    0.00167   -0.65489
 30 O     0.00775   -0.00119    0.75276
 31 Rh    0.02214    0.02071   -0.03026
 32 Rh    0.04596   -0.00708    0.18820
 33 O    -1.03408    0.02423   -0.02146
 34 O     1.05358    0.01680    0.03644
 35 O     0.00499    0.02087   -0.28615
 36 O     0.05853    0.14757    0.10721
 37 Rh    0.05069   -0.30622    0.19751
 38 Rh    0.01487   -0.04875   -0.16053
 39 O    -0.03774    0.08728    0.07231
 40 O    -0.02828    0.27267   -0.09695
 41 O    -0.05010   -0.03547    0.45508
 42 O     0.01046    0.14611   -0.02871
 43 Rh    0.02417   -0.19583   -0.10858
 44 Rh   -0.09516    0.23810   -3.00137
 45 O     0.24390   -0.39773    0.70983
 46 O    -0.15909   -0.08562    0.73834
 47 O    -0.00060   -0.11879    0.29919
 48 O    -0.00168    0.01825    1.17247
 49 Rh    0.00951    0.01412   -0.93532
 50 Rh   -0.00593   -0.00007    1.10638
 51 O    -1.23243   -0.01364   -0.63578
 52 O     1.22985   -0.01369   -0.63738
 53 O    -0.01911   -0.00722   -0.70565
 54 O     0.00686    0.02188    0.66777
 55 Rh    0.01624   -0.01770   -0.01384
 56 Rh    0.06011    0.07221    0.40084
 57 O    -1.04518   -0.00258    0.00951
 58 O     1.06226    0.00026    0.06478
 59 O     0.02784    0.08983   -0.25013
 60 O    -0.00702   -0.24361   -0.27557
 61 Rh   -0.03082    0.39405    0.04321
 62 Rh   -0.01630   -0.22353   -0.15074
 63 O     0.01115    0.05081    0.00713
 64 O    -0.04835   -0.08380    0.00916
 65 O    -0.00956   -0.03190   -0.06857
 66 O    -0.03114   -0.09675   -0.10919
 67 Rh   -0.12889    0.24138   -0.19059
 68 Rh   -0.11799   -0.06861    0.09949
 69 O     0.15141    0.22637    0.54036
 70 O    -0.05317   -0.06669    0.64050
 71 O    -0.01267   -0.04898    0.31307
 72 N    -0.03863    0.17287   -0.18853
 73 O    -0.04422   -0.09850    0.11879
 74 N     0.01715   -0.06587    0.20055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249893    4.474139   25.039056    ( 0.0000,  0.0000,  0.0000)
  73 O      2.971063    4.486350   23.873068    ( 0.0000,  0.0000,  0.0000)
  74 N      3.478193    4.483779   26.150213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:19:10  -3.56   +inf  -460.436498    3      1      
iter:   2  05:22:10  -3.75  -3.06  -460.844496    3      1      
iter:   3  05:25:11  -4.00  -2.26  -460.435180    2      1      
iter:   4  05:28:11  -4.59  -3.47  -460.431793    3      1      
iter:   5  05:31:11  -4.90  -3.90  -460.431390    3      1      
iter:   6  05:34:11  -5.16  -3.98  -460.431210    2      1      
iter:   7  05:37:11  -5.76  -4.14  -460.431393    2      1      
iter:   8  05:40:12  -6.21  -4.51  -460.431266    2      1      
iter:   9  05:43:12  -6.29  -4.20  -460.431903    2      1      
iter:  10  05:46:12  -6.41  -4.20  -460.431092    2      1      
iter:  11  05:49:12  -6.45  -4.25  -460.431448    2      1      
iter:  12  05:52:12  -7.08  -4.76  -460.431434    2      1      
iter:  13  05:55:12  -7.41  -4.91  -460.431419    2      1      

Converged after 13 iterations.

Dipole moment: (-93.867766, -51.902152, 0.329205) |e|*Ang

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

Kinetic:       +107.050219
Potential:     -261.684470
External:        +0.000000
XC:            -328.141730
Entropy (-ST):   -1.825563
Local:          +23.257343
--------------------------
Free energy:   -461.344200
Extrapolated:  -460.431419

Fermi level: -6.08197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28044    0.19537
  0   331     -6.08244    0.11137
  0   332     -6.04246    0.08944
  0   333     -6.02008    0.07778

  1   330     -6.20553    0.34436
  1   331     -6.14472    0.28974
  1   332     -6.09421    0.23581
  1   333     -6.07050    0.20949



Forces in eV/Ang:
  0 O    -0.00212   -0.02333    1.17234
  1 Rh    0.00967    0.01074   -0.94803
  2 Rh   -0.00610   -0.00083    1.10581
  3 O    -1.20579    0.00089   -0.63225
  4 O     1.20292    0.00071   -0.63380
  5 O    -0.02014   -0.03540   -0.70214
  6 O     0.00620   -0.01145    0.66522
  7 Rh    0.01350   -0.02925   -0.05195
  8 Rh    0.05716    0.04182    0.19133
  9 O    -0.99925    0.00302    0.00328
 10 O     1.01860    0.00448    0.06849
 11 O     0.02620   -0.04564   -0.29346
 12 O    -0.03625    0.00648    0.12305
 13 Rh    0.08076   -0.30133    0.14312
 14 Rh   -0.04320    0.26222   -0.03959
 15 O    -0.10600   -0.04876   -0.04781
 16 O     0.02088   -0.07613   -0.06003
 17 O    -0.01002    0.12216   -0.13609
 18 O    -0.01208   -0.00425   -0.01374
 19 Rh    0.22399   -0.15921   -0.08526
 20 Rh   -0.16329    0.10211   -0.14091
 21 O     0.10859    0.12712    0.09763
 22 O     0.04802   -0.17953    0.00775
 23 O    -0.06487    0.14925    0.05625
 24 O    -0.00134   -0.00330    1.19826
 25 Rh    0.00933   -0.00976   -0.93865
 26 Rh   -0.00674   -0.00075    1.08941
 27 O    -1.23302    0.01375   -0.63575
 28 O     1.23029    0.01397   -0.63724
 29 O    -0.01608    0.00167   -0.65400
 30 O     0.00738   -0.00120    0.75012
 31 Rh    0.02214    0.02017   -0.02941
 32 Rh    0.04599   -0.00709    0.18857
 33 O    -1.03431    0.02410   -0.02164
 34 O     1.05380    0.01667    0.03624
 35 O     0.00526    0.02086   -0.28608
 36 O     0.05854    0.14757    0.10842
 37 Rh    0.05073   -0.30685    0.19864
 38 Rh    0.01484   -0.04877   -0.16037
 39 O    -0.03781    0.08718    0.07187
 40 O    -0.02820    0.27255   -0.09748
 41 O    -0.05056   -0.03505    0.46200
 42 O     0.01035    0.14607   -0.02889
 43 Rh    0.02342   -0.19622   -0.10830
 44 Rh   -0.09264    0.23561   -2.99347
 45 O     0.24450   -0.39724    0.71123
 46 O    -0.15925   -0.08612    0.73753
 47 O    -0.00374   -0.11890    0.29431
 48 O    -0.00169    0.01841    1.17342
 49 Rh    0.00951    0.01455   -0.93561
 50 Rh   -0.00591    0.00025    1.10557
 51 O    -1.23278   -0.01353   -0.63523
 52 O     1.23021   -0.01358   -0.63687
 53 O    -0.01906   -0.00712   -0.70478
 54 O     0.00653    0.02201    0.66483
 55 Rh    0.01624   -0.01718   -0.01300
 56 Rh    0.06011    0.07276    0.40113
 57 O    -1.04540   -0.00247    0.00935
 58 O     1.06247    0.00038    0.06460
 59 O     0.02806    0.09014   -0.25006
 60 O    -0.00698   -0.24388   -0.27432
 61 Rh   -0.03079    0.39451    0.04433
 62 Rh   -0.01632   -0.22306   -0.15057
 63 O     0.01113    0.05091    0.00668
 64 O    -0.04831   -0.08369    0.00875
 65 O    -0.00927   -0.03181   -0.06729
 66 O    -0.03094   -0.09680   -0.10939
 67 Rh   -0.12969    0.24199   -0.19040
 68 Rh   -0.11801   -0.06839    0.10155
 69 O     0.15226    0.22583    0.54113
 70 O    -0.05352   -0.06634    0.63969
 71 O    -0.01314   -0.04858    0.30973
 72 N    -0.11070    0.19839   -0.28976
 73 O    -0.00178   -0.11492    0.17218
 74 N     0.05076   -0.08505    0.26165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254014    4.474333   25.036259    ( 0.0000,  0.0000,  0.0000)
  73 O      2.961776    4.488148   23.871508    ( 0.0000,  0.0000,  0.0000)
  74 N      3.478023    4.482855   26.147614    ( 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  06:34:33  -3.35   +inf  -460.433200    2      1      
iter:   2  06:37:33  -3.86  -3.21  -460.608220    2      1      
iter:   3  06:40:34  -4.15  -2.44  -460.431327    2      1      
iter:   4  06:43:34  -4.51  -3.96  -460.430354    2      1      
iter:   5  06:46:34  -4.71  -3.92  -460.431454    3      1      
iter:   6  06:49:34  -5.25  -3.83  -460.430304    3      1      
iter:   7  06:52:34  -5.78  -4.12  -460.430551    2      1      
iter:   8  06:55:34  -6.05  -4.28  -460.430483    2      1      
iter:   9  06:58:34  -5.71  -4.14  -460.434055    2      1      
iter:  10  07:01:34  -5.78  -3.41  -460.430785    2      1      
iter:  11  07:04:34  -6.39  -4.58  -460.430720    2      1      
iter:  12  07:07:34  -6.96  -4.65  -460.430686    2      1      
iter:  13  07:10:34  -7.25  -4.76  -460.430621    2      1      
iter:  14  07:13:34  -7.52  -5.01  -460.430654    2      1      

Converged after 14 iterations.

Dipole moment: (-93.866022, -51.902191, 0.335075) |e|*Ang

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

Kinetic:       +106.957423
Potential:     -261.618849
External:        +0.000000
XC:            -328.114734
Entropy (-ST):   -1.825273
Local:          +23.258141
--------------------------
Free energy:   -461.343291
Extrapolated:  -460.430654

Fermi level: -6.07663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27521    0.19540
  0   331     -6.07713    0.11139
  0   332     -6.03716    0.08946
  0   333     -6.01440    0.07761

  1   330     -6.20032    0.34445
  1   331     -6.13933    0.28970
  1   332     -6.08858    0.23548
  1   333     -6.06515    0.20948



Forces in eV/Ang:
  0 O    -0.00212   -0.02325    1.17206
  1 Rh    0.00966    0.01082   -0.94715
  2 Rh   -0.00611   -0.00074    1.10648
  3 O    -1.20606    0.00091   -0.63240
  4 O     1.20318    0.00073   -0.63394
  5 O    -0.02014   -0.03538   -0.70221
  6 O     0.00611   -0.01141    0.66559
  7 Rh    0.01349   -0.02915   -0.05109
  8 Rh    0.05717    0.04206    0.19200
  9 O    -0.99933    0.00304    0.00368
 10 O     1.01868    0.00450    0.06891
 11 O     0.02622   -0.04557   -0.29293
 12 O    -0.03624    0.00717    0.12356
 13 Rh    0.08079   -0.30129    0.14358
 14 Rh   -0.04321    0.26236   -0.03956
 15 O    -0.10593   -0.04874   -0.04751
 16 O     0.02081   -0.07611   -0.05960
 17 O    -0.01000    0.12214   -0.13574
 18 O    -0.01206   -0.00453   -0.01403
 19 Rh    0.22409   -0.15923   -0.08503
 20 Rh   -0.16348    0.10217   -0.14053
 21 O     0.10855    0.12699    0.09810
 22 O     0.04801   -0.17964    0.00826
 23 O    -0.06475    0.14919    0.05671
 24 O    -0.00134   -0.00333    1.19799
 25 Rh    0.00932   -0.00970   -0.93778
 26 Rh   -0.00675   -0.00081    1.09013
 27 O    -1.23328    0.01376   -0.63583
 28 O     1.23054    0.01398   -0.63732
 29 O    -0.01609    0.00165   -0.65421
 30 O     0.00728   -0.00123    0.75037
 31 Rh    0.02211    0.02020   -0.02859
 32 Rh    0.04600   -0.00719    0.18930
 33 O    -1.03440    0.02410   -0.02128
 34 O     1.05390    0.01667    0.03664
 35 O     0.00528    0.02081   -0.28536
 36 O     0.05856    0.14750    0.10849
 37 Rh    0.05080   -0.30744    0.19873
 38 Rh    0.01486   -0.04886   -0.16055
 39 O    -0.03773    0.08712    0.07188
 40 O    -0.02832    0.27246   -0.09712
 41 O    -0.04998   -0.03480    0.46578
 42 O     0.01052    0.14607   -0.02918
 43 Rh    0.02404   -0.19609   -0.10789
 44 Rh   -0.09343    0.23501   -2.98445
 45 O     0.24468   -0.39758    0.71030
 46 O    -0.15970   -0.08600    0.73652
 47 O    -0.00351   -0.11858    0.29513
 48 O    -0.00170    0.01836    1.17310
 49 Rh    0.00950    0.01441   -0.93471
 50 Rh   -0.00592    0.00022    1.10621
 51 O    -1.23303   -0.01356   -0.63535
 52 O     1.23046   -0.01361   -0.63697
 53 O    -0.01908   -0.00712   -0.70483
 54 O     0.00644    0.02199    0.66525
 55 Rh    0.01622   -0.01732   -0.01219
 56 Rh    0.06012    0.07264    0.40179
 57 O    -1.04548   -0.00248    0.00972
 58 O     1.06256    0.00036    0.06501
 59 O     0.02809    0.09012   -0.24952
 60 O    -0.00699   -0.24446   -0.27384
 61 Rh   -0.03071    0.39501    0.04455
 62 Rh   -0.01632   -0.22312   -0.15049
 63 O     0.01122    0.05093    0.00677
 64 O    -0.04843   -0.08364    0.00894
 65 O    -0.00922   -0.03174   -0.06699
 66 O    -0.03092   -0.09653   -0.10963
 67 Rh   -0.12908    0.24192   -0.18920
 68 Rh   -0.11820   -0.06889    0.10289
 69 O     0.15228    0.22638    0.54104
 70 O    -0.05375   -0.06645    0.63992
 71 O    -0.01295   -0.04877    0.31027
 72 N    -0.25522    0.19242   -0.47196
 73 O     0.05113   -0.10994    0.28620
 74 N     0.11253   -0.08686    0.31073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258344    4.475239   25.032848    ( 0.0000,  0.0000,  0.0000)
  73 O      2.952141    4.490180   23.870340    ( 0.0000,  0.0000,  0.0000)
  74 N      3.477629    4.481488   26.144871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:52:44  -3.30   +inf  -460.435023    3      1      
iter:   2  07:55:44  -3.77  -3.18  -460.624822    3      1      
iter:   3  07:58:44  -4.07  -2.40  -460.435675    3      1      
iter:   4  08:01:44  -4.54  -3.34  -460.429411    3      1      
iter:   5  08:04:44  -4.79  -3.90  -460.429357    3      1      
iter:   6  08:07:44  -4.99  -4.00  -460.429068    2      1      
iter:   7  08:10:44  -5.57  -4.19  -460.429175    2      1      
iter:   8  08:13:45  -6.01  -4.26  -460.429212    2      1      
iter:   9  08:16:45  -5.94  -3.96  -460.431586    2      1      
iter:  10  08:19:46  -5.93  -3.56  -460.428951    2      1      
iter:  11  08:22:46  -6.18  -4.11  -460.429534    2      1      
iter:  12  08:25:46  -6.60  -4.45  -460.429434    2      1      
iter:  13  08:28:46  -6.81  -4.60  -460.429427    2      1      
iter:  14  08:31:46  -7.14  -4.77  -460.429366    2      1      
iter:  15  08:34:46  -7.48  -4.76  -460.429453    1      1      

Converged after 15 iterations.

Dipole moment: (-93.864643, -51.902172, 0.340514) |e|*Ang

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

Kinetic:       +106.840367
Potential:     -261.527366
External:        +0.000000
XC:            -328.089530
Entropy (-ST):   -1.824844
Local:          +23.259498
--------------------------
Free energy:   -461.341875
Extrapolated:  -460.429453

Fermi level: -6.07262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27138    0.19544
  0   331     -6.07326    0.11147
  0   332     -6.03307    0.08942
  0   333     -6.01020    0.07752

  1   330     -6.19627    0.34442
  1   331     -6.13543    0.28980
  1   332     -6.08457    0.23548
  1   333     -6.06121    0.20956



Forces in eV/Ang:
  0 O    -0.00212   -0.02319    1.17126
  1 Rh    0.00968    0.01068   -0.94926
  2 Rh   -0.00611   -0.00059    1.10461
  3 O    -1.20572    0.00087   -0.63281
  4 O     1.20284    0.00068   -0.63434
  5 O    -0.02010   -0.03534   -0.70225
  6 O     0.00624   -0.01133    0.66396
  7 Rh    0.01350   -0.02936   -0.05301
  8 Rh    0.05712    0.04238    0.19004
  9 O    -0.99918    0.00297    0.00295
 10 O     1.01854    0.00443    0.06817
 11 O     0.02619   -0.04538   -0.29381
 12 O    -0.03626    0.00726    0.12270
 13 Rh    0.08080   -0.30148    0.14226
 14 Rh   -0.04324    0.26259   -0.04088
 15 O    -0.10597   -0.04880   -0.04818
 16 O     0.02084   -0.07616   -0.06045
 17 O    -0.00997    0.12238   -0.13772
 18 O    -0.01207   -0.00413   -0.01359
 19 Rh    0.22414   -0.15961   -0.08832
 20 Rh   -0.16339    0.10233   -0.13970
 21 O     0.10894    0.12701    0.09729
 22 O     0.04749   -0.17966    0.00718
 23 O    -0.06518    0.14986    0.05790
 24 O    -0.00134   -0.00327    1.19742
 25 Rh    0.00934   -0.00938   -0.93996
 26 Rh   -0.00675   -0.00070    1.08841
 27 O    -1.23296    0.01387   -0.63615
 28 O     1.23022    0.01408   -0.63763
 29 O    -0.01602    0.00172   -0.65419
 30 O     0.00744   -0.00113    0.74859
 31 Rh    0.02212    0.02063   -0.03049
 32 Rh    0.04594   -0.00698    0.18748
 33 O    -1.03423    0.02424   -0.02192
 34 O     1.05374    0.01682    0.03598
 35 O     0.00520    0.02094   -0.28641
 36 O     0.05849    0.14766    0.10749
 37 Rh    0.05095   -0.30752    0.19702
 38 Rh    0.01483   -0.04867   -0.16182
 39 O    -0.03793    0.08729    0.07157
 40 O    -0.02808    0.27262   -0.09778
 41 O    -0.05053   -0.03455    0.46406
 42 O     0.01042    0.14608   -0.02859
 43 Rh    0.02344   -0.19605   -0.10913
 44 Rh   -0.09218    0.23313   -2.97705
 45 O     0.24498   -0.39795    0.71259
 46 O    -0.15972   -0.08697    0.73728
 47 O    -0.00624   -0.11868    0.29623
 48 O    -0.00170    0.01825    1.17239
 49 Rh    0.00952    0.01423   -0.93692
 50 Rh   -0.00592   -0.00003    1.10444
 51 O    -1.23271   -0.01363   -0.63561
 52 O     1.23014   -0.01368   -0.63723
 53 O    -0.01902   -0.00721   -0.70486
 54 O     0.00657    0.02185    0.66356
 55 Rh    0.01622   -0.01755   -0.01410
 56 Rh    0.06007    0.07209    0.39991
 57 O    -1.04532   -0.00256    0.00907
 58 O     1.06240    0.00027    0.06434
 59 O     0.02803    0.08982   -0.25041
 60 O    -0.00699   -0.24463   -0.27471
 61 Rh   -0.03061    0.39515    0.04287
 62 Rh   -0.01635   -0.22353   -0.15185
 63 O     0.01101    0.05084    0.00638
 64 O    -0.04817   -0.08372    0.00844
 65 O    -0.00919   -0.03198   -0.06894
 66 O    -0.03095   -0.09687   -0.10923
 67 Rh   -0.12965    0.24221   -0.19089
 68 Rh   -0.11818   -0.06922    0.10325
 69 O     0.15274    0.22663    0.54237
 70 O    -0.05381   -0.06553    0.64046
 71 O    -0.01321   -0.04930    0.31128
 72 N    -0.37618    0.18015   -0.56028
 73 O     0.13678   -0.10641    0.34206
 74 N     0.16769   -0.08201    0.32221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266340    4.478708   25.028814    ( 0.0000,  0.0000,  0.0000)
  73 O      2.940589    4.490613   23.869165    ( 0.0000,  0.0000,  0.0000)
  74 N      3.476006    4.478784   26.142729    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:04:40  -2.99   +inf  -460.495845    3      1      
iter:   2  09:07:40  -2.86  -2.59  -464.104266    3      1      
iter:   3  09:10:39  -3.20  -1.77  -460.450535    3      1      
iter:   4  09:13:39  -3.76  -2.98  -460.427665    3      1      
iter:   5  09:16:38  -4.24  -3.51  -460.427526    3      1      
iter:   6  09:19:45  -4.66  -3.67  -460.425873    3      1      
iter:   7  09:22:44  -4.97  -3.79  -460.425731    2      1      
iter:   8  09:25:44  -5.31  -3.99  -460.425677    2      1      
iter:   9  09:28:44  -5.73  -3.88  -460.426215    2      1      
iter:  10  09:31:44  -5.76  -4.13  -460.425445    2      1      
iter:  11  09:34:45  -5.81  -3.72  -460.426224    3      1      
iter:  12  09:37:45  -5.81  -3.85  -460.426376    2      1      
iter:  13  09:40:45  -6.43  -4.14  -460.426087    2      1      
iter:  14  09:43:45  -6.88  -4.22  -460.425982    2      1      
iter:  15  09:46:45  -7.22  -4.41  -460.425948    2      1      
iter:  16  09:49:45  -6.77  -4.39  -460.425474    2      1      
iter:  17  09:52:45  -7.19  -4.30  -460.425786    2      1      
iter:  18  09:55:45  -7.31  -4.59  -460.425858    2      1      
iter:  19  09:58:46  -7.27  -4.62  -460.425662    2      1      
iter:  20  10:01:45  -7.29  -5.05  -460.425657    2      1      
iter:  21  10:04:45  -7.76  -5.07  -460.425670    2      1      

Converged after 21 iterations.

Dipole moment: (-93.861241, -51.901676, 0.348746) |e|*Ang

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

Kinetic:       +106.729550
Potential:     -261.460767
External:        +0.000000
XC:            -328.042967
Entropy (-ST):   -1.824693
Local:          +23.260860
--------------------------
Free energy:   -461.338017
Extrapolated:  -460.425670

Fermi level: -6.06472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.26339    0.19542
  0   331     -6.06535    0.11146
  0   332     -6.02525    0.08946
  0   333     -6.00173    0.07723

  1   330     -6.18849    0.34451
  1   331     -6.12756    0.28984
  1   332     -6.07615    0.23492
  1   333     -6.05338    0.20964



Forces in eV/Ang:
  0 O    -0.00212   -0.02322    1.17182
  1 Rh    0.00967    0.01076   -0.94693
  2 Rh   -0.00611   -0.00067    1.10723
  3 O    -1.20611    0.00090   -0.63231
  4 O     1.20323    0.00071   -0.63384
  5 O    -0.02016   -0.03543   -0.70250
  6 O     0.00605   -0.01133    0.66545
  7 Rh    0.01353   -0.02923   -0.05183
  8 Rh    0.05715    0.04239    0.19084
  9 O    -0.99946    0.00302    0.00330
 10 O     1.01881    0.00449    0.06853
 11 O     0.02638   -0.04551   -0.29335
 12 O    -0.03654    0.00771    0.12391
 13 Rh    0.08082   -0.30136    0.14466
 14 Rh   -0.04319    0.26253   -0.03899
 15 O    -0.10596   -0.04876   -0.04761
 16 O     0.02083   -0.07612   -0.05978
 17 O    -0.00978    0.12227   -0.13613
 18 O    -0.01218   -0.00432   -0.01358
 19 Rh    0.22445   -0.15932   -0.08875
 20 Rh   -0.16413    0.10135   -0.14721
 21 O     0.10856    0.12688    0.09729
 22 O     0.04789   -0.17966    0.00771
 23 O    -0.06395    0.14922    0.05547
 24 O    -0.00133   -0.00331    1.19785
 25 Rh    0.00932   -0.00952   -0.93762
 26 Rh   -0.00676   -0.00076    1.09092
 27 O    -1.23335    0.01379   -0.63571
 28 O     1.23061    0.01400   -0.63718
 29 O    -0.01609    0.00167   -0.65445
 30 O     0.00721   -0.00120    0.75015
 31 Rh    0.02214    0.02036   -0.02936
 32 Rh    0.04599   -0.00710    0.18833
 33 O    -1.03451    0.02415   -0.02168
 34 O     1.05401    0.01673    0.03627
 35 O     0.00536    0.02086   -0.28590
 36 O     0.05845    0.14759    0.10838
 37 Rh    0.05116   -0.30857    0.19956
 38 Rh    0.01495   -0.04879   -0.15982
 39 O    -0.03789    0.08725    0.07204
 40 O    -0.02823    0.27249   -0.09721
 41 O    -0.04737   -0.03444    0.47121
 42 O     0.01089    0.14604   -0.02873
 43 Rh    0.02663   -0.19630   -0.11326
 44 Rh   -0.10221    0.23368   -2.98051
 45 O     0.24547   -0.39894    0.70509
 46 O    -0.16125   -0.08548    0.73298
 47 O    -0.00053   -0.11846    0.29432
 48 O    -0.00169    0.01831    1.17289
 49 Rh    0.00950    0.01430   -0.93457
 50 Rh   -0.00592    0.00011    1.10698
 51 O    -1.23311   -0.01357   -0.63520
 52 O     1.23053   -0.01362   -0.63681
 53 O    -0.01909   -0.00711   -0.70515
 54 O     0.00637    0.02189    0.66507
 55 Rh    0.01624   -0.01740   -0.01293
 56 Rh    0.06011    0.07225    0.40077
 57 O    -1.04559   -0.00251    0.00932
 58 O     1.06267    0.00032    0.06464
 59 O     0.02824    0.09000   -0.24994
 60 O    -0.00728   -0.24500   -0.27365
 61 Rh   -0.03041    0.39604    0.04552
 62 Rh   -0.01631   -0.22335   -0.14999
 63 O     0.01105    0.05082    0.00685
 64 O    -0.04832   -0.08366    0.00894
 65 O    -0.00905   -0.03182   -0.06736
 66 O    -0.03109   -0.09677   -0.10916
 67 Rh   -0.12677    0.24227   -0.19349
 68 Rh   -0.11861   -0.06927    0.09787
 69 O     0.15286    0.22800    0.53718
 70 O    -0.05480   -0.06682    0.63709
 71 O    -0.01238   -0.04907    0.30953
 72 N    -0.53079    0.13860   -0.65499
 73 O     0.22865   -0.07238    0.41639
 74 N     0.26946   -0.05232    0.28319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273781    4.483865   25.025336    ( 0.0000,  0.0000,  0.0000)
  73 O      2.930831    4.489446   23.868123    ( 0.0000,  0.0000,  0.0000)
  74 N      3.475276    4.475487   26.141298    ( 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  10:22:56  -3.04   +inf  -460.450246    3      1      
iter:   2  10:25:56  -3.30  -2.89  -461.261392    3      1      
iter:   3  10:28:56  -3.63  -2.08  -460.427248    3      1      
iter:   4  10:31:57  -4.18  -3.15  -460.422828    3      1      
iter:   5  10:34:57  -4.59  -3.71  -460.421391    2      1      
iter:   6  10:37:58  -4.92  -3.95  -460.420588    2      1      
iter:   7  10:40:58  -5.12  -3.80  -460.420184    2      1      
iter:   8  10:43:58  -5.41  -3.92  -460.421218    2      1      
iter:   9  10:46:58  -5.65  -4.05  -460.420286    2      1      
iter:  10  10:49:58  -5.72  -3.97  -460.421281    2      1      
iter:  11  10:52:58  -5.81  -4.07  -460.420933    3      1      
iter:  12  10:55:58  -6.15  -4.01  -460.420807    2      1      
iter:  13  10:58:58  -6.49  -4.11  -460.420981    2      1      
iter:  14  11:01:58  -7.13  -4.24  -460.420858    2      1      
iter:  15  11:04:58  -6.90  -4.47  -460.420595    2      1      
iter:  16  11:07:59  -7.34  -4.60  -460.420867    2      1      
iter:  17  11:10:59  -7.00  -4.60  -460.420684    2      1      
iter:  18  11:14:00  -7.45  -4.87  -460.420702    2      1      

Converged after 18 iterations.

Dipole moment: (-93.858827, -51.900756, 0.354472) |e|*Ang

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

Kinetic:       +106.428784
Potential:     -261.229558
External:        +0.000000
XC:            -327.969366
Entropy (-ST):   -1.824280
Local:          +23.261579
--------------------------
Free energy:   -461.332842
Extrapolated:  -460.420702

Fermi level: -6.05946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.25827    0.19545
  0   331     -6.06014    0.11149
  0   332     -6.02004    0.08949
  0   333     -5.99592    0.07696

  1   330     -6.18340    0.34465
  1   331     -6.12226    0.28980
  1   332     -6.07046    0.23443
  1   333     -6.04812    0.20964



Forces in eV/Ang:
  0 O    -0.00212   -0.02321    1.17181
  1 Rh    0.00965    0.01075   -0.94579
  2 Rh   -0.00612   -0.00063    1.10816
  3 O    -1.20604    0.00090   -0.63221
  4 O     1.20316    0.00071   -0.63374
  5 O    -0.02018   -0.03546   -0.70251
  6 O     0.00603   -0.01132    0.66649
  7 Rh    0.01352   -0.02924   -0.05094
  8 Rh    0.05716    0.04261    0.19137
  9 O    -0.99951    0.00302    0.00381
 10 O     1.01887    0.00449    0.06905
 11 O     0.02634   -0.04549   -0.29276
 12 O    -0.03643    0.00842    0.12439
 13 Rh    0.08083   -0.30139    0.14492
 14 Rh   -0.04319    0.26268   -0.03855
 15 O    -0.10578   -0.04876   -0.04710
 16 O     0.02065   -0.07612   -0.05913
 17 O    -0.00988    0.12215   -0.13583
 18 O    -0.01212   -0.00453   -0.01397
 19 Rh    0.22432   -0.15919   -0.08812
 20 Rh   -0.16397    0.10203   -0.14543
 21 O     0.10867    0.12685    0.09747
 22 O     0.04784   -0.17967    0.00778
 23 O    -0.06429    0.14932    0.05672
 24 O    -0.00134   -0.00331    1.19788
 25 Rh    0.00929   -0.00945   -0.93653
 26 Rh   -0.00676   -0.00076    1.09187
 27 O    -1.23328    0.01378   -0.63560
 28 O     1.23055    0.01399   -0.63707
 29 O    -0.01610    0.00167   -0.65449
 30 O     0.00719   -0.00121    0.75110
 31 Rh    0.02212    0.02043   -0.02851
 32 Rh    0.04600   -0.00711    0.18899
 33 O    -1.03459    0.02412   -0.02117
 34 O     1.05410    0.01670    0.03679
 35 O     0.00533    0.02086   -0.28520
 36 O     0.05851    0.14755    0.10845
 37 Rh    0.05126   -0.30896    0.19972
 38 Rh    0.01496   -0.04877   -0.15943
 39 O    -0.03778    0.08721    0.07231
 40 O    -0.02833    0.27243   -0.09657
 41 O    -0.04792   -0.03438    0.47612
 42 O     0.01075    0.14604   -0.02900
 43 Rh    0.02579   -0.19631   -0.11207
 44 Rh   -0.10191    0.23341   -2.96345
 45 O     0.24560   -0.39871    0.70541
 46 O    -0.16118   -0.08584    0.73196
 47 O    -0.00290   -0.11841    0.29631
 48 O    -0.00169    0.01830    1.17287
 49 Rh    0.00948    0.01423   -0.93348
 50 Rh   -0.00593    0.00006    1.10791
 51 O    -1.23304   -0.01356   -0.63509
 52 O     1.23047   -0.01361   -0.63669
 53 O    -0.01911   -0.00708   -0.70517
 54 O     0.00635    0.02188    0.66611
 55 Rh    0.01623   -0.01746   -0.01207
 56 Rh    0.06012    0.07205    0.40130
 57 O    -1.04567   -0.00248    0.00982
 58 O     1.06276    0.00034    0.06516
 59 O     0.02820    0.08999   -0.24934
 60 O    -0.00717   -0.24567   -0.27325
 61 Rh   -0.03031    0.39652    0.04575
 62 Rh   -0.01629   -0.22352   -0.14954
 63 O     0.01116    0.05086    0.00722
 64 O    -0.04842   -0.08360    0.00940
 65 O    -0.00910   -0.03177   -0.06712
 66 O    -0.03104   -0.09658   -0.10954
 67 Rh   -0.12716    0.24217   -0.19236
 68 Rh   -0.11869   -0.06988    0.09924
 69 O     0.15333    0.22801    0.53738
 70 O    -0.05484   -0.06644    0.63619
 71 O    -0.01264   -0.04922    0.31100
 72 N    -0.68827    0.02694   -0.68625
 73 O     0.32204   -0.04410    0.51727
 74 N     0.31960   -0.00359    0.21391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.279221    4.489103   25.023382    ( 0.0000,  0.0000,  0.0000)
  73 O      2.925790    4.486419   23.868786    ( 0.0000,  0.0000,  0.0000)
  74 N      3.474500    4.472306   26.141268    ( 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  12:06:47  -3.27   +inf  -460.490655    3      1      
iter:   2  12:09:48  -2.97  -2.64  -463.588252    3      1      
iter:   3  12:12:48  -3.26  -1.80  -460.421979    3      1      
iter:   4  12:15:49  -3.95  -3.36  -460.417808    3      1      
iter:   5  12:18:50  -4.51  -3.61  -460.418351    3      1      
iter:   6  12:21:50  -5.00  -3.82  -460.417217    3      1      
iter:   7  12:24:50  -5.33  -4.06  -460.416592    2      1      
iter:   8  12:27:51  -5.49  -4.16  -460.417013    2      1      
iter:   9  12:30:51  -5.70  -4.04  -460.416093    2      1      
iter:  10  12:33:51  -5.73  -3.82  -460.416533    2      1      
iter:  11  12:36:51  -6.16  -4.20  -460.416674    2      1      
iter:  12  12:39:59  -6.60  -4.44  -460.416531    2      1      
iter:  13  12:42:59  -6.83  -4.51  -460.416777    2      1      
iter:  14  12:45:59  -7.10  -4.32  -460.416653    2      1      
iter:  15  12:48:59  -6.81  -4.66  -460.416513    2      1      
iter:  16  12:52:00  -7.50  -4.63  -460.416635    2      1      

Converged after 16 iterations.

Dipole moment: (-93.857600, -51.899749, 0.357898) |e|*Ang

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

Kinetic:       +106.220961
Potential:     -261.061346
External:        +0.000000
XC:            -327.924971
Entropy (-ST):   -1.823854
Local:          +23.260647
--------------------------
Free energy:   -461.328562
Extrapolated:  -460.416635

Fermi level: -6.05726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.25627    0.19550
  0   331     -6.05805    0.11155
  0   332     -6.01774    0.08944
  0   333     -5.99370    0.07694

  1   330     -6.18111    0.34458
  1   331     -6.12013    0.28987
  1   332     -6.06840    0.23458
  1   333     -6.04598    0.20971



Forces in eV/Ang:
  0 O    -0.00212   -0.02307    1.17132
  1 Rh    0.00969    0.01076   -0.94788
  2 Rh   -0.00612   -0.00039    1.10545
  3 O    -1.20569    0.00090   -0.63263
  4 O     1.20281    0.00072   -0.63415
  5 O    -0.02012   -0.03538   -0.70248
  6 O     0.00625   -0.01125    0.66514
  7 Rh    0.01351   -0.02923   -0.05240
  8 Rh    0.05709    0.04297    0.19016
  9 O    -0.99913    0.00303    0.00324
 10 O     1.01849    0.00449    0.06843
 11 O     0.02623   -0.04528   -0.29386
 12 O    -0.03644    0.00835    0.12344
 13 Rh    0.08084   -0.30141    0.14279
 14 Rh   -0.04323    0.26297   -0.04066
 15 O    -0.10588   -0.04874   -0.04787
 16 O     0.02074   -0.07611   -0.06013
 17 O    -0.00990    0.12238   -0.13832
 18 O    -0.01222   -0.00413   -0.01325
 19 Rh    0.22432   -0.15919   -0.09135
 20 Rh   -0.16375    0.10157   -0.14438
 21 O     0.10898    0.12684    0.09669
 22 O     0.04745   -0.17971    0.00667
 23 O    -0.06472    0.15025    0.05925
 24 O    -0.00134   -0.00331    1.19749
 25 Rh    0.00932   -0.00916   -0.93863
 26 Rh   -0.00677   -0.00076    1.08928
 27 O    -1.23294    0.01387   -0.63589
 28 O     1.23020    0.01409   -0.63735
 29 O    -0.01602    0.00167   -0.65436
 30 O     0.00744   -0.00121    0.74960
 31 Rh    0.02211    0.02082   -0.02999
 32 Rh    0.04592   -0.00711    0.18776
 33 O    -1.03417    0.02422   -0.02167
 34 O     1.05369    0.01681    0.03624
 35 O     0.00519    0.02086   -0.28627
 36 O     0.05844    0.14756    0.10746
 37 Rh    0.05146   -0.30877    0.19730
 38 Rh    0.01490   -0.04874   -0.16177
 39 O    -0.03804    0.08733    0.07189
 40 O    -0.02803    0.27254   -0.09741
 41 O    -0.04827   -0.03461    0.47224
 42 O     0.01064    0.14605   -0.02817
 43 Rh    0.02534   -0.19687   -0.11320
 44 Rh   -0.10400    0.23516   -2.96112
 45 O     0.24575   -0.39895    0.70884
 46 O    -0.16109   -0.08647    0.73432
 47 O    -0.00428   -0.11833    0.30025
 48 O    -0.00169    0.01816    1.17238
 49 Rh    0.00951    0.01393   -0.93557
 50 Rh   -0.00593   -0.00017    1.10519
 51 O    -1.23270   -0.01366   -0.63538
 52 O     1.23012   -0.01371   -0.63698
 53 O    -0.01906   -0.00714   -0.70512
 54 O     0.00658    0.02183    0.66476
 55 Rh    0.01622   -0.01786   -0.01356
 56 Rh    0.06005    0.07167    0.40009
 57 O    -1.04527   -0.00258    0.00930
 58 O     1.06236    0.00023    0.06459
 59 O     0.02808    0.08979   -0.25042
 60 O    -0.00718   -0.24561   -0.27417
 61 Rh   -0.03014    0.39641    0.04333
 62 Rh   -0.01636   -0.22384   -0.15165
 63 O     0.01086    0.05073    0.00671
 64 O    -0.04811   -0.08370    0.00873
 65 O    -0.00910   -0.03189   -0.06966
 66 O    -0.03117   -0.09687   -0.10893
 67 Rh   -0.12723    0.24257   -0.19380
 68 Rh   -0.11874   -0.06977    0.10088
 69 O     0.15344    0.22806    0.54043
 70 O    -0.05457   -0.06600    0.63876
 71 O    -0.01280   -0.05021    0.31386
 72 N    -0.77285   -0.03145   -0.55456
 73 O     0.37016    0.00458    0.47833
 74 N     0.36420    0.05588    0.10848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277499    4.493688   25.023720    ( 0.0000,  0.0000,  0.0000)
  73 O      2.926422    4.482812   23.869850    ( 0.0000,  0.0000,  0.0000)
  74 N      3.476956    4.470147   26.141465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:00  -3.59   +inf  -460.486739    2      1      
iter:   2  13:29:59  -2.91  -2.60  -464.046510    3      1      
iter:   3  13:32:59  -3.24  -1.78  -460.448586    3      1      
iter:   4  13:35:58  -3.82  -2.94  -460.421472    3      1      
iter:   5  13:38:57  -4.43  -3.55  -460.420177    3      1      
iter:   6  13:41:57  -4.89  -3.86  -460.419336    2      1      
iter:   7  13:44:56  -5.33  -4.14  -460.419007    2      1      
iter:   8  13:47:55  -5.66  -4.31  -460.418768    2      1      
iter:   9  13:50:54  -6.16  -4.31  -460.418802    2      1      
iter:  10  13:53:54  -6.40  -4.45  -460.418531    2      1      
iter:  11  13:56:53  -6.41  -4.24  -460.419103    2      1      
iter:  12  13:59:52  -6.55  -3.99  -460.418773    2      1      
iter:  13  14:02:51  -7.20  -4.68  -460.418618    2      1      
iter:  14  14:05:51  -7.44  -4.91  -460.418665    2      1      

Converged after 14 iterations.

Dipole moment: (-93.858657, -51.898873, 0.354614) |e|*Ang

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

Kinetic:       +106.231379
Potential:     -261.067060
External:        +0.000000
XC:            -327.932496
Entropy (-ST):   -1.824100
Local:          +23.261562
--------------------------
Free energy:   -461.330715
Extrapolated:  -460.418665

Fermi level: -6.05958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.25846    0.19547
  0   331     -6.06031    0.11152
  0   332     -6.02012    0.08947
  0   333     -5.99606    0.07696

  1   330     -6.18349    0.34462
  1   331     -6.12243    0.28984
  1   332     -6.07068    0.23453
  1   333     -6.04824    0.20963



Forces in eV/Ang:
  0 O    -0.00210   -0.02316    1.17055
  1 Rh    0.00968    0.01076   -0.94595
  2 Rh   -0.00612   -0.00052    1.10819
  3 O    -1.20627    0.00090   -0.63190
  4 O     1.20339    0.00071   -0.63346
  5 O    -0.02018   -0.03537   -0.70286
  6 O     0.00614   -0.01131    0.66664
  7 Rh    0.01349   -0.02922   -0.05123
  8 Rh    0.05711    0.04266    0.19132
  9 O    -0.99934    0.00303    0.00364
 10 O     1.01871    0.00449    0.06881
 11 O     0.02628   -0.04542   -0.29233
 12 O    -0.03631    0.00814    0.12470
 13 Rh    0.08078   -0.30142    0.14534
 14 Rh   -0.04320    0.26255   -0.03911
 15 O    -0.10601   -0.04877   -0.04762
 16 O     0.02091   -0.07613   -0.05994
 17 O    -0.01016    0.12227   -0.13722
 18 O    -0.01235   -0.00459   -0.01270
 19 Rh    0.22428   -0.15892   -0.08915
 20 Rh   -0.16366    0.10014   -0.14615
 21 O     0.10857    0.12667    0.09849
 22 O     0.04805   -0.17994    0.00885
 23 O    -0.06462    0.14930    0.05889
 24 O    -0.00131   -0.00331    1.19674
 25 Rh    0.00931   -0.00934   -0.93662
 26 Rh   -0.00676   -0.00076    1.09198
 27 O    -1.23353    0.01382   -0.63525
 28 O     1.23079    0.01404   -0.63675
 29 O    -0.01610    0.00167   -0.65486
 30 O     0.00731   -0.00119    0.75131
 31 Rh    0.02210    0.02052   -0.02876
 32 Rh    0.04595   -0.00710    0.18890
 33 O    -1.03440    0.02417   -0.02140
 34 O     1.05390    0.01675    0.03649
 35 O     0.00524    0.02085   -0.28487
 36 O     0.05870    0.14754    0.10895
 37 Rh    0.05159   -0.30889    0.19991
 38 Rh    0.01493   -0.04878   -0.16018
 39 O    -0.03796    0.08731    0.07207
 40 O    -0.02816    0.27250   -0.09741
 41 O    -0.04806   -0.03507    0.47222
 42 O     0.01066    0.14617   -0.02765
 43 Rh    0.02586   -0.19678   -0.11349
 44 Rh   -0.10887    0.24015   -2.96778
 45 O     0.24645   -0.39912    0.70810
 46 O    -0.16170   -0.08614    0.73429
 47 O    -0.00228   -0.11743    0.29914
 48 O    -0.00167    0.01825    1.17163
 49 Rh    0.00949    0.01412   -0.93356
 50 Rh   -0.00593   -0.00004    1.10795
 51 O    -1.23329   -0.01361   -0.63474
 52 O     1.23071   -0.01365   -0.63637
 53 O    -0.01911   -0.00716   -0.70550
 54 O     0.00647    0.02185    0.66626
 55 Rh    0.01621   -0.01757   -0.01235
 56 Rh    0.06007    0.07196    0.40124
 57 O    -1.04548   -0.00253    0.00960
 58 O     1.06256    0.00028    0.06486
 59 O     0.02813    0.08993   -0.24899
 60 O    -0.00704   -0.24546   -0.27284
 61 Rh   -0.03000    0.39672    0.04597
 62 Rh   -0.01631   -0.22341   -0.14992
 63 O     0.01100    0.05076    0.00689
 64 O    -0.04828   -0.08367    0.00870
 65 O    -0.00930   -0.03170   -0.06859
 66 O    -0.03123   -0.09659   -0.10847
 67 Rh   -0.12628    0.24211   -0.19250
 68 Rh   -0.11897   -0.06962    0.10158
 69 O     0.15306    0.22830    0.54183
 70 O    -0.05431   -0.06623    0.64076
 71 O    -0.01251   -0.05017    0.31514
 72 N    -0.66392   -0.08654   -0.38751
 73 O     0.32334    0.04982    0.36249
 74 N     0.29859    0.09507    0.02011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.274680    4.498737   25.024321    ( 0.0000,  0.0000,  0.0000)
  73 O      2.930934    4.479603   23.872907    ( 0.0000,  0.0000,  0.0000)
  74 N      3.478559    4.468870   26.140446    ( 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  14:59:15  -3.41   +inf  -460.457480    3      1      
iter:   2  15:02:14  -3.16  -2.74  -462.113816    3      1      
iter:   3  15:05:14  -3.45  -1.96  -460.454026    3      1      
iter:   4  15:08:13  -4.03  -2.89  -460.425751    3      1      
iter:   5  15:11:12  -4.68  -3.57  -460.424066    3      1      
iter:   6  15:14:11  -4.93  -3.81  -460.422998    2      1      
iter:   7  15:17:11  -5.06  -4.01  -460.422967    3      1      
iter:   8  15:20:10  -5.34  -3.82  -460.422121    2      1      
iter:   9  15:23:08  -5.71  -4.27  -460.422788    3      1      
iter:  10  15:26:08  -5.69  -3.93  -460.421728    2      1      
iter:  11  15:29:07  -5.79  -3.91  -460.421579    3      1      
iter:  12  15:32:06  -5.97  -4.05  -460.421605    2      1      
iter:  13  15:35:16  -6.30  -4.32  -460.421638    2      1      
iter:  14  15:38:35  -6.53  -4.48  -460.421468    2      1      
iter:  15  15:41:56  -6.68  -4.25  -460.421679    2      1      
iter:  16  15:45:16  -7.06  -4.47  -460.421482    2      1      
iter:  17  15:48:37  -7.32  -4.47  -460.421492    2      1      
iter:  18  15:51:57  -7.37  -4.36  -460.421533    2      1      
iter:  19  15:55:16  -7.18  -4.60  -460.421593    2      1      
iter:  20  15:58:36  -7.34  -4.75  -460.421506    2      1      
iter:  21  16:01:56  -7.39  -4.63  -460.421638    2      1      
iter:  22  16:05:16  -7.95  -4.99  -460.421577    2      1      

Converged after 22 iterations.

Dipole moment: (-93.860647, -51.897823, 0.347820) |e|*Ang

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

Kinetic:       +106.709984
Potential:     -261.428341
External:        +0.000000
XC:            -328.051504
Entropy (-ST):   -1.824458
Local:          +23.260512
--------------------------
Free energy:   -461.333806
Extrapolated:  -460.421577

Fermi level: -6.06570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.26440    0.19543
  0   331     -6.06636    0.11148
  0   332     -6.02625    0.08947
  0   333     -6.00237    0.07706

  1   330     -6.18952    0.34456
  1   331     -6.12860    0.28990
  1   332     -6.07692    0.23468
  1   333     -6.05439    0.20967



Forces in eV/Ang:
  0 O    -0.00212   -0.02321    1.17117
  1 Rh    0.00968    0.01075   -0.94850
  2 Rh   -0.00612   -0.00065    1.10590
  3 O    -1.20599    0.00090   -0.63312
  4 O     1.20310    0.00071   -0.63466
  5 O    -0.02016   -0.03541   -0.70248
  6 O     0.00604   -0.01131    0.66563
  7 Rh    0.01352   -0.02923   -0.05197
  8 Rh    0.05712    0.04249    0.19039
  9 O    -0.99956    0.00303    0.00334
 10 O     1.01893    0.00449    0.06856
 11 O     0.02643   -0.04545   -0.29338
 12 O    -0.03654    0.00797    0.12412
 13 Rh    0.08076   -0.30142    0.14432
 14 Rh   -0.04319    0.26251   -0.03931
 15 O    -0.10613   -0.04877   -0.04783
 16 O     0.02100   -0.07613   -0.06008
 17 O    -0.00988    0.12213   -0.13731
 18 O    -0.01226   -0.00464   -0.01348
 19 Rh    0.22421   -0.15861   -0.08429
 20 Rh   -0.16354    0.09992   -0.14295
 21 O     0.10834    0.12682    0.10149
 22 O     0.04827   -0.17967    0.01183
 23 O    -0.06447    0.14981    0.05855
 24 O    -0.00133   -0.00331    1.19722
 25 Rh    0.00930   -0.00948   -0.93921
 26 Rh   -0.00676   -0.00076    1.08961
 27 O    -1.23322    0.01380   -0.63651
 28 O     1.23049    0.01401   -0.63799
 29 O    -0.01610    0.00166   -0.65440
 30 O     0.00720   -0.00121    0.75030
 31 Rh    0.02212    0.02042   -0.02951
 32 Rh    0.04598   -0.00711    0.18795
 33 O    -1.03461    0.02417   -0.02166
 34 O     1.05411    0.01676    0.03628
 35 O     0.00541    0.02085   -0.28594
 36 O     0.05852    0.14748    0.10853
 37 Rh    0.05170   -0.30894    0.19849
 38 Rh    0.01494   -0.04876   -0.16024
 39 O    -0.03813    0.08729    0.07180
 40 O    -0.02797    0.27245   -0.09765
 41 O    -0.04830   -0.03549    0.47150
 42 O     0.01058    0.14615   -0.02865
 43 Rh    0.02531   -0.19756   -0.10942
 44 Rh   -0.10837    0.24071   -2.97806
 45 O     0.24588   -0.39904    0.71230
 46 O    -0.16094   -0.08646    0.73874
 47 O    -0.00354   -0.11819    0.29963
 48 O    -0.00169    0.01830    1.17224
 49 Rh    0.00949    0.01426   -0.93616
 50 Rh   -0.00593    0.00008    1.10565
 51 O    -1.23298   -0.01358   -0.63600
 52 O     1.23040   -0.01363   -0.63762
 53 O    -0.01910   -0.00710   -0.70513
 54 O     0.00636    0.02187    0.66525
 55 Rh    0.01624   -0.01745   -0.01307
 56 Rh    0.06008    0.07211    0.40031
 57 O    -1.04568   -0.00254    0.00933
 58 O     1.06276    0.00028    0.06465
 59 O     0.02828    0.08995   -0.24998
 60 O    -0.00722   -0.24532   -0.27342
 61 Rh   -0.02990    0.39696    0.04446
 62 Rh   -0.01629   -0.22337   -0.15026
 63 O     0.01083    0.05080    0.00661
 64 O    -0.04809   -0.08360    0.00857
 65 O    -0.00907   -0.03173   -0.06861
 66 O    -0.03118   -0.09653   -0.10917
 67 Rh   -0.12696    0.24257   -0.19000
 68 Rh   -0.11878   -0.06847    0.10292
 69 O     0.15328    0.22832    0.54450
 70 O    -0.05415   -0.06583    0.64237
 71 O    -0.01272   -0.04999    0.31427
 72 N    -0.53673   -0.14917   -0.17884
 73 O     0.21445    0.08824    0.08133
 74 N     0.29101    0.12961    0.12814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266488    4.499966   25.027395    ( 0.0000,  0.0000,  0.0000)
  73 O      2.939420    4.478226   23.873173    ( 0.0000,  0.0000,  0.0000)
  74 N      3.482050    4.469181   26.141344    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:20  -3.12   +inf  -460.428782    3      1      
iter:   2  16:54:58  -3.72  -3.47  -460.480512    3      1      
iter:   3  16:58:37  -4.09  -2.71  -460.427041    2      1      
iter:   4  17:02:16  -4.42  -3.68  -460.428905    3      1      
iter:   5  17:05:53  -4.66  -3.75  -460.427502    3      1      
iter:   6  17:09:30  -4.97  -3.96  -460.427548    2      1      
iter:   7  17:13:08  -5.38  -4.12  -460.427563    2      1      
iter:   8  17:16:46  -5.68  -4.13  -460.427724    2      1      
iter:   9  17:20:24  -5.67  -3.76  -460.427909    2      1      
iter:  10  17:24:01  -5.69  -3.36  -460.427510    3      1      
iter:  11  17:27:39  -5.76  -4.13  -460.426768    2      1      
iter:  12  17:31:16  -6.41  -4.29  -460.426913    2      1      
iter:  13  17:34:54  -6.80  -4.37  -460.426914    2      1      
iter:  14  17:38:32  -7.01  -4.50  -460.426983    2      1      
iter:  15  17:42:10  -7.21  -4.66  -460.426899    2      1      
iter:  16  17:45:47  -7.12  -4.30  -460.427208    2      1      
iter:  17  17:49:26  -7.58  -4.63  -460.427011    2      1      

Converged after 17 iterations.

Dipole moment: (-93.863200, -51.897350, 0.340966) |e|*Ang

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

Kinetic:       +106.943869
Potential:     -261.618805
External:        +0.000000
XC:            -328.100637
Entropy (-ST):   -1.824792
Local:          +23.260958
--------------------------
Free energy:   -461.339407
Extrapolated:  -460.427011

Fermi level: -6.07176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.27034    0.19540
  0   331     -6.07237    0.11145
  0   332     -6.03229    0.08946
  0   333     -6.00877    0.07723

  1   330     -6.19549    0.34448
  1   331     -6.13468    0.28992
  1   332     -6.08324    0.23497
  1   333     -6.06044    0.20966



Forces in eV/Ang:
  0 O    -0.00212   -0.02324    1.17209
  1 Rh    0.00969    0.01075   -0.94862
  2 Rh   -0.00611   -0.00066    1.10574
  3 O    -1.20587    0.00090   -0.63277
  4 O     1.20299    0.00071   -0.63430
  5 O    -0.02015   -0.03541   -0.70235
  6 O     0.00603   -0.01134    0.66505
  7 Rh    0.01353   -0.02924   -0.05221
  8 Rh    0.05712    0.04234    0.19022
  9 O    -0.99958    0.00303    0.00310
 10 O     1.01895    0.00449    0.06832
 11 O     0.02646   -0.04552   -0.29368
 12 O    -0.03668    0.00751    0.12404
 13 Rh    0.08074   -0.30142    0.14454
 14 Rh   -0.04318    0.26243   -0.03884
 15 O    -0.10611   -0.04878   -0.04745
 16 O     0.02098   -0.07613   -0.05976
 17 O    -0.00975    0.12213   -0.13653
 18 O    -0.01237   -0.00445   -0.01325
 19 Rh    0.22428   -0.15856   -0.08554
 20 Rh   -0.16370    0.09966   -0.14503
 21 O     0.10858    0.12679    0.09993
 22 O     0.04805   -0.17972    0.01029
 23 O    -0.06406    0.14916    0.05523
 24 O    -0.00133   -0.00331    1.19813
 25 Rh    0.00931   -0.00951   -0.93929
 26 Rh   -0.00676   -0.00076    1.08943
 27 O    -1.23311    0.01378   -0.63615
 28 O     1.23038    0.01400   -0.63762
 29 O    -0.01609    0.00167   -0.65426
 30 O     0.00718   -0.00121    0.74972
 31 Rh    0.02213    0.02037   -0.02977
 32 Rh    0.04598   -0.00710    0.18764
 33 O    -1.03464    0.02412   -0.02185
 34 O     1.05414    0.01670    0.03609
 35 O     0.00543    0.02086   -0.28623
 36 O     0.05847    0.14747    0.10875
 37 Rh    0.05169   -0.30828    0.19917
 38 Rh    0.01492   -0.04876   -0.15971
 39 O    -0.03811    0.08725    0.07222
 40 O    -0.02801    0.27242   -0.09737
 41 O    -0.04740   -0.03601    0.47020
 42 O     0.01056    0.14607   -0.02853
 43 Rh    0.02639   -0.19749   -0.11052
 44 Rh   -0.11130    0.24333   -2.98850
 45 O     0.24597   -0.39883    0.70950
 46 O    -0.16111   -0.08574    0.73775
 47 O    -0.00073   -0.11810    0.29645
 48 O    -0.00169    0.01832    1.17317
 49 Rh    0.00949    0.01429   -0.93624
 50 Rh   -0.00593    0.00010    1.10548
 51 O    -1.23287   -0.01357   -0.63564
 52 O     1.23030   -0.01362   -0.63725
 53 O    -0.01908   -0.00709   -0.70498
 54 O     0.00635    0.02190    0.66467
 55 Rh    0.01625   -0.01738   -0.01332
 56 Rh    0.06008    0.07223    0.40012
 57 O    -1.04571   -0.00247    0.00915
 58 O     1.06278    0.00034    0.06446
 59 O     0.02831    0.09001   -0.25029
 60 O    -0.00735   -0.24493   -0.27343
 61 Rh   -0.02991    0.39650    0.04498
 62 Rh   -0.01629   -0.22329   -0.14984
 63 O     0.01085    0.05084    0.00697
 64 O    -0.04814   -0.08356    0.00893
 65 O    -0.00901   -0.03173   -0.06794
 66 O    -0.03130   -0.09664   -0.10892
 67 Rh   -0.12621    0.24239   -0.19160
 68 Rh   -0.11874   -0.06814    0.10042
 69 O     0.15303    0.22809    0.54206
 70 O    -0.05408   -0.06646    0.64094
 71 O    -0.01251   -0.04950    0.31088
 72 N    -0.34580   -0.18613   -0.12946
 73 O     0.13468    0.10076    0.04346
 74 N     0.20086    0.14600    0.13204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253735    4.494748   25.029649    ( 0.0000,  0.0000,  0.0000)
  73 O      2.948322    4.480523   23.872448    ( 0.0000,  0.0000,  0.0000)
  74 N      3.487497    4.472390   26.141835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:39:59  -2.80   +inf  -460.439916    3      1      
iter:   2  18:43:37  -3.39  -3.23  -460.502754    3      1      
iter:   3  18:47:16  -3.74  -2.64  -460.442525    3      1      
iter:   4  18:50:54  -4.07  -2.96  -460.434508    3      1      
iter:   5  18:54:32  -4.27  -3.84  -460.433342    3      1      
iter:   6  18:58:11  -4.61  -4.00  -460.433238    2      1      
iter:   7  19:01:48  -5.04  -4.04  -460.433357    2      1      
iter:   8  19:05:26  -5.28  -4.13  -460.433659    2      1      
iter:   9  19:09:04  -5.41  -3.66  -460.432492    3      1      
iter:  10  19:12:42  -5.60  -3.74  -460.435566    3      1      
iter:  11  19:16:19  -5.70  -3.53  -460.432872    2      1      
iter:  12  19:19:57  -6.56  -4.21  -460.432921    2      1      
iter:  13  19:23:35  -7.01  -4.79  -460.432929    2      1      
iter:  14  19:27:14  -7.32  -4.83  -460.432943    2      1      
iter:  15  19:30:52  -7.42  -4.91  -460.432884    2      1      

Converged after 15 iterations.

Dipole moment: (-93.867480, -51.898102, 0.329317) |e|*Ang

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

Kinetic:       +107.005548
Potential:     -261.664183
External:        +0.000000
XC:            -328.122138
Entropy (-ST):   -1.825286
Local:          +23.260532
--------------------------
Free energy:   -461.345528
Extrapolated:  -460.432884

Fermi level: -6.08233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28078    0.19537
  0   331     -6.08288    0.11142
  0   332     -6.04282    0.08944
  0   333     -6.01982    0.07747

  1   330     -6.20591    0.34437
  1   331     -6.14529    0.28995
  1   332     -6.09419    0.23539
  1   333     -6.07101    0.20966



Forces in eV/Ang:
  0 O    -0.00212   -0.02321    1.17236
  1 Rh    0.00970    0.01075   -0.94964
  2 Rh   -0.00611   -0.00058    1.10484
  3 O    -1.20580    0.00090   -0.63244
  4 O     1.20292    0.00071   -0.63396
  5 O    -0.02014   -0.03531   -0.70199
  6 O     0.00604   -0.01125    0.66447
  7 Rh    0.01355   -0.02924   -0.05268
  8 Rh    0.05712    0.04239    0.18998
  9 O    -0.99954    0.00303    0.00299
 10 O     1.01891    0.00449    0.06821
 11 O     0.02650   -0.04540   -0.29403
 12 O    -0.03681    0.00725    0.12374
 13 Rh    0.08068   -0.30141    0.14395
 14 Rh   -0.04314    0.26267   -0.03902
 15 O    -0.10606   -0.04878   -0.04747
 16 O     0.02093   -0.07613   -0.05992
 17 O    -0.00957    0.12246   -0.13616
 18 O    -0.01252   -0.00397   -0.01359
 19 Rh    0.22448   -0.15872   -0.08485
 20 Rh   -0.16413    0.10026   -0.14299
 21 O     0.10864    0.12688    0.09821
 22 O     0.04793   -0.17960    0.00869
 23 O    -0.06331    0.14968    0.05483
 24 O    -0.00132   -0.00331    1.19852
 25 Rh    0.00931   -0.00941   -0.94030
 26 Rh   -0.00675   -0.00076    1.08854
 27 O    -1.23304    0.01383   -0.63580
 28 O     1.23030    0.01405   -0.63727
 29 O    -0.01608    0.00166   -0.65387
 30 O     0.00718   -0.00121    0.74907
 31 Rh    0.02215    0.02058   -0.03020
 32 Rh    0.04597   -0.00710    0.18734
 33 O    -1.03460    0.02419   -0.02198
 34 O     1.05410    0.01678    0.03594
 35 O     0.00543    0.02085   -0.28672
 36 O     0.05842    0.14748    0.10882
 37 Rh    0.05173   -0.30705    0.19920
 38 Rh    0.01494   -0.04878   -0.15966
 39 O    -0.03806    0.08743    0.07251
 40 O    -0.02810    0.27261   -0.09729
 41 O    -0.04699   -0.03614    0.46737
 42 O     0.01066    0.14604   -0.02896
 43 Rh    0.02803   -0.19693   -0.10808
 44 Rh   -0.11412    0.24125   -2.99816
 45 O     0.24542   -0.39846    0.70867
 46 O    -0.16081   -0.08465    0.73883
 47 O     0.00236   -0.11875    0.29555
 48 O    -0.00170    0.01830    1.17344
 49 Rh    0.00949    0.01418   -0.93725
 50 Rh   -0.00592    0.00002    1.10459
 51 O    -1.23279   -0.01362   -0.63529
 52 O     1.23022   -0.01366   -0.63690
 53 O    -0.01908   -0.00719   -0.70462
 54 O     0.00635    0.02182    0.66408
 55 Rh    0.01627   -0.01759   -0.01376
 56 Rh    0.06008    0.07216    0.39984
 57 O    -1.04568   -0.00255    0.00902
 58 O     1.06275    0.00027    0.06432
 59 O     0.02835    0.08988   -0.25063
 60 O    -0.00747   -0.24467   -0.27366
 61 Rh   -0.02986    0.39529    0.04483
 62 Rh   -0.01627   -0.22350   -0.15001
 63 O     0.01090    0.05066    0.00720
 64 O    -0.04822   -0.08374    0.00911
 65 O    -0.00896   -0.03207   -0.06753
 66 O    -0.03147   -0.09706   -0.10923
 67 Rh   -0.12553    0.24206   -0.19090
 68 Rh   -0.11861   -0.06783    0.10035
 69 O     0.15256    0.22750    0.54024
 70 O    -0.05408   -0.06744    0.64026
 71 O    -0.01215   -0.04947    0.30942
 72 N    -0.01589   -0.08129    0.18903
 73 O     0.00475    0.06169   -0.08806
 74 N     0.07953    0.09829   -0.05277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248801    4.490967   25.031553    ( 0.0000,  0.0000,  0.0000)
  73 O      2.952197    4.482828   23.871201    ( 0.0000,  0.0000,  0.0000)
  74 N      3.489947    4.474473   26.142120    ( 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  20:16:51  -3.40   +inf  -460.456118    3      1      
iter:   2  20:20:30  -3.51  -2.96  -460.959499    3      1      
iter:   3  20:24:08  -3.74  -2.20  -460.451563    3      1      
iter:   4  20:27:48  -4.22  -2.88  -460.435065    3      1      
iter:   5  20:31:27  -4.81  -3.99  -460.434398    2      1      
iter:   6  20:35:06  -5.20  -4.15  -460.434274    2      1      
iter:   7  20:38:43  -5.58  -4.21  -460.434041    2      1      
iter:   8  20:42:22  -5.85  -4.27  -460.433995    2      1      
iter:   9  20:46:00  -5.93  -4.12  -460.433950    2      1      
iter:  10  20:49:37  -6.23  -4.43  -460.434025    2      1      
iter:  11  20:53:15  -6.68  -4.72  -460.433985    2      1      
iter:  12  20:56:54  -6.94  -4.79  -460.434143    2      1      
iter:  13  21:00:33  -7.47  -4.78  -460.434025    2      1      

Converged after 13 iterations.

Dipole moment: (-93.868688, -51.898816, 0.328229) |e|*Ang

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

Kinetic:       +106.911811
Potential:     -261.586526
External:        +0.000000
XC:            -328.105501
Entropy (-ST):   -1.825354
Local:          +23.258868
--------------------------
Free energy:   -461.346702
Extrapolated:  -460.434025

Fermi level: -6.08264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.28113    0.19538
  0   331     -6.08314    0.11139
  0   332     -6.04319    0.08947
  0   333     -6.02030    0.07756

  1   330     -6.20634    0.34446
  1   331     -6.14541    0.28976
  1   332     -6.09451    0.23539
  1   333     -6.07119    0.20951



Forces in eV/Ang:
  0 O    -0.00211   -0.02327    1.17224
  1 Rh    0.00968    0.01074   -0.94729
  2 Rh   -0.00611   -0.00080    1.10613
  3 O    -1.20601    0.00089   -0.63221
  4 O     1.20313    0.00071   -0.63375
  5 O    -0.02017   -0.03542   -0.70244
  6 O     0.00605   -0.01145    0.66631
  7 Rh    0.01349   -0.02924   -0.05076
  8 Rh    0.05715    0.04187    0.19229
  9 O    -0.99939    0.00302    0.00368
 10 O     1.01876    0.00448    0.06888
 11 O     0.02629   -0.04565   -0.29323
 12 O    -0.03658    0.00710    0.12360
 13 Rh    0.08072   -0.30139    0.14339
 14 Rh   -0.04316    0.26230   -0.03927
 15 O    -0.10581   -0.04878   -0.04740
 16 O     0.02069   -0.07614   -0.05954
 17 O    -0.00972    0.12207   -0.13597
 18 O    -0.01242   -0.00463   -0.01420
 19 Rh    0.22438   -0.15877   -0.08309
 20 Rh   -0.16392    0.10060   -0.13996
 21 O     0.10839    0.12695    0.09833
 22 O     0.04819   -0.17949    0.00900
 23 O    -0.06306    0.14963    0.05691
 24 O    -0.00132   -0.00330    1.19823
 25 Rh    0.00930   -0.00972   -0.93795
 26 Rh   -0.00676   -0.00075    1.08970
 27 O    -1.23325    0.01372   -0.63569
 28 O     1.23052    0.01394   -0.63717
 29 O    -0.01612    0.00167   -0.65442
 30 O     0.00720   -0.00120    0.75112
 31 Rh    0.02211    0.02017   -0.02820
 32 Rh    0.04600   -0.00709    0.18968
 33 O    -1.03445    0.02410   -0.02134
 34 O     1.05394    0.01668    0.03658
 35 O     0.00533    0.02085   -0.28564
 36 O     0.05854    0.14746    0.10844
 37 Rh    0.05162   -0.30737    0.19847
 38 Rh    0.01495   -0.04875   -0.16036
 39 O    -0.03778    0.08719    0.07202
 40 O    -0.02839    0.27239   -0.09720
 41 O    -0.04746   -0.03606    0.46600
 42 O     0.01097    0.14609   -0.02952
 43 Rh    0.02763   -0.19709   -0.10576
 44 Rh   -0.10941    0.24042   -2.99420
 45 O     0.24496   -0.39908    0.70863
 46 O    -0.16076   -0.08493    0.73908
 47 O     0.00218   -0.11914    0.29709
 48 O    -0.00169    0.01836    1.17332
 49 Rh    0.00948    0.01451   -0.93490
 50 Rh   -0.00593    0.00023    1.10588
 51 O    -1.23301   -0.01350   -0.63517
 52 O     1.23044   -0.01355   -0.63679
 53 O    -0.01910   -0.00709   -0.70509
 54 O     0.00638    0.02201    0.66592
 55 Rh    0.01622   -0.01718   -0.01178
 56 Rh    0.06010    0.07268    0.40211
 57 O    -1.04552   -0.00245    0.00966
 58 O     1.06260    0.00037    0.06495
 59 O     0.02816    0.09015   -0.24984
 60 O    -0.00727   -0.24453   -0.27381
 61 Rh   -0.02993    0.39561    0.04414
 62 Rh   -0.01627   -0.22317   -0.15022
 63 O     0.01119    0.05091    0.00689
 64 O    -0.04851   -0.08352    0.00897
 65 O    -0.00913   -0.03176   -0.06727
 66 O    -0.03136   -0.09650   -0.10988
 67 Rh   -0.12587    0.24231   -0.18917
 68 Rh   -0.11840   -0.06758    0.10213
 69 O     0.15246    0.22808    0.53934
 70 O    -0.05440   -0.06725    0.63958
 71 O    -0.01205   -0.04893    0.31112
 72 N     0.00775    0.00198    0.06003
 73 O    -0.01674    0.02865    0.06435
 74 N     0.05597    0.05462    0.00876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245313    4.487903   25.031988    ( 0.0000,  0.0000,  0.0000)
  73 O      2.952329    4.485866   23.871038    ( 0.0000,  0.0000,  0.0000)
  74 N      3.492706    4.475865   26.140772    ( 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  21:38:40  -3.68   +inf  -460.440870    3      1      
iter:   2  21:42:19  -3.90  -3.19  -460.661405    3      1      
iter:   3  21:45:57  -4.11  -2.36  -460.436645    3      1      
iter:   4  21:49:35  -4.71  -3.62  -460.434165    3      1      
iter:   5  21:53:12  -5.20  -4.23  -460.434351    2      1      
iter:   6  21:56:51  -5.50  -4.47  -460.434283    2      1      
iter:   7  22:00:30  -5.70  -4.57  -460.434350    2      1      
iter:   8  22:04:09  -5.88  -4.47  -460.434130    2      1      
iter:   9  22:07:47  -6.29  -4.23  -460.434455    2      1      
iter:  10  22:11:25  -6.53  -4.22  -460.433865    2      1      
iter:  11  22:15:03  -6.80  -4.32  -460.434207    2      1      
iter:  12  22:18:42  -7.10  -4.72  -460.434086    2      1      
