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

User:   hao@node250.cluster
Date:   Sun Nov 28 16:09:40 2021
Arch:   x86_64
Pid:    135087
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: 105.43 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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232178    1.679560   23.210639    ( 0.0000,  0.0000,  0.0000)
  73 O      3.201512    2.599578   25.340389    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235386    2.120881   24.257575    ( 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  16:14:56  +0.80   +inf  -580.944731    3      1      
iter:   2  16:19:20  -0.12  -1.03  -537.039828    35     1      
iter:   3  16:23:34  +0.53  -1.10  -1114.571625    37     1      
iter:   4  16:27:49  -0.20  -0.82  -589.446301    39     1      
iter:   5  16:32:14  -0.41  -1.14  -468.124026    32     1      
iter:   6  16:36:24  -1.02  -1.45  -464.599718    3      1      
iter:   7  16:40:46  -1.20  -1.45  -477.182971    37     1      
iter:   8  16:45:09  -1.54  -1.36  -467.817968    3      1      
iter:   9  16:49:19  -1.96  -1.46  -463.976787    36     1      
iter:  10  16:53:30  -1.89  -1.49  -463.354668    3      1      
iter:  11  16:57:52  -2.31  -1.53  -463.013525    3      1      
iter:  12  17:01:59  -2.12  -1.55  -461.922057    4      1      
iter:  13  17:06:18  -2.24  -1.61  -461.937811    3      1      
iter:  14  17:10:36  -2.35  -1.67  -461.549098    3      1      
iter:  15  17:14:50  -1.99  -1.73  -460.946927    3      1      
iter:  16  17:19:14  -2.26  -2.11  -460.886454    3      1      
iter:  17  17:23:32  -2.43  -2.23  -461.181843    2      1      
iter:  18  17:27:53  -2.69  -2.12  -461.090099    3      1      
iter:  19  17:32:10  -2.88  -2.15  -460.899138    3      1      
iter:  20  17:36:27  -2.95  -2.29  -460.937176    3      1      
iter:  21  17:40:51  -3.07  -2.28  -460.819258    3      1      
iter:  22  17:45:06  -2.91  -2.44  -460.790414    3      1      
iter:  23  17:49:30  -3.31  -2.67  -460.783328    3      1      
iter:  24  17:53:45  -3.43  -2.63  -460.744063    3      1      
iter:  25  17:58:05  -3.56  -2.98  -460.750228    3      1      
iter:  26  18:02:27  -3.90  -2.90  -460.742953    3      1      
iter:  27  18:06:49  -4.10  -3.12  -460.740390    3      1      
iter:  28  18:11:14  -4.31  -3.16  -460.739454    2      1      
iter:  29  18:15:20  -4.51  -3.26  -460.737984    2      1      
iter:  30  18:19:43  -4.79  -3.35  -460.738200    2      1      
iter:  31  18:24:02  -4.86  -3.38  -460.739894    3      1      
iter:  32  18:28:16  -4.86  -3.23  -460.737244    2      1      
iter:  33  18:32:40  -4.94  -3.42  -460.738953    2      1      
iter:  34  18:36:57  -5.10  -3.45  -460.738307    2      1      
iter:  35  18:41:15  -5.25  -3.60  -460.738119    2      1      
iter:  36  18:45:36  -5.18  -3.73  -460.738303    2      1      
iter:  37  18:49:50  -5.44  -4.01  -460.738098    2      1      
iter:  38  18:54:12  -5.64  -3.89  -460.738153    2      1      
iter:  39  18:58:22  -5.92  -4.23  -460.738237    2      1      
iter:  40  19:02:40  -6.06  -4.28  -460.738108    2      1      
iter:  41  19:07:00  -6.23  -4.28  -460.738142    2      1      
iter:  42  19:11:19  -6.30  -4.39  -460.738157    2      1      
iter:  43  19:15:41  -6.30  -4.45  -460.738169    2      1      
iter:  44  19:20:02  -6.45  -4.77  -460.738181    2      1      
iter:  45  19:24:24  -6.66  -4.79  -460.738206    2      1      
iter:  46  19:28:41  -6.79  -4.82  -460.738195    1      1      
iter:  47  19:33:04  -6.91  -4.99  -460.738260    2      1      
iter:  48  19:37:16  -7.12  -4.95  -460.738223    2      1      
iter:  49  19:41:38  -7.22  -5.14  -460.738225    2      1      
iter:  50  19:45:52  -7.36  -5.28  -460.738227    2      1      
iter:  51  19:50:02  -7.51  -5.39  -460.738228    2      1      

Converged after 51 iterations.

Dipole moment: (-56.656949, -38.714071, 0.471381) |e|*Ang

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

Kinetic:       +101.460335
Potential:     -256.372212
External:        +0.000000
XC:            -328.226116
Entropy (-ST):   -1.813959
Local:          +23.306744
--------------------------
Free energy:   -461.645207
Extrapolated:  -460.738228

Fermi level: -5.95782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16609    0.19760
  0   331     -5.94577    0.10442
  0   332     -5.92227    0.09156
  0   333     -5.89864    0.07916

  1   330     -6.09055    0.35129
  1   331     -6.01782    0.28696
  1   332     -5.96634    0.23168
  1   333     -5.95215    0.21592



Forces in eV/Ang:
  0 O    -0.00013   -0.02013    1.16749
  1 Rh    0.00003   -0.00997   -0.93800
  2 Rh    0.00007   -0.00059    1.10205
  3 O    -1.20389    0.00003   -0.63548
  4 O     1.20384    0.00003   -0.63542
  5 O     0.00023   -0.01400   -0.67601
  6 O    -0.00005   -0.02177    0.66876
  7 Rh    0.00054    0.01131   -0.04325
  8 Rh   -0.00027   -0.01538    0.42762
  9 O    -1.01366    0.00409    0.03913
 10 O     1.01383    0.00388    0.03934
 11 O    -0.00199   -0.01513   -0.32542
 12 O     0.00035    0.06090   -0.16070
 13 Rh    0.00182   -0.07633    0.10414
 14 Rh   -0.00020   -0.00731   -0.01054
 15 O    -0.00366    0.01042    0.00707
 16 O     0.00761    0.00928    0.00184
 17 O     0.00153    0.05203    0.07787
 18 O     0.00613   -0.00548   -0.00621
 19 Rh   -0.00086    0.00366   -0.08869
 20 Rh    0.00820   -0.09896   -0.30825
 21 O    -0.02052    0.04912    0.00859
 22 O     0.03086    0.04339    0.00034
 23 O    -0.00568    0.04063    0.11596
 24 O     0.00000   -0.00355    1.19268
 25 Rh    0.00001   -0.00470   -0.92258
 26 Rh    0.00010   -0.00000    1.08976
 27 O    -1.23154    0.01342   -0.63860
 28 O     1.23149    0.01342   -0.63856
 29 O     0.00018    0.00437   -0.65446
 30 O    -0.00023    0.00554    0.74990
 31 Rh    0.00018   -0.00410   -0.02856
 32 Rh   -0.00011   -0.02786    0.28948
 33 O    -1.04948    0.00624    0.02758
 34 O     1.04962    0.00628    0.02774
 35 O    -0.00215   -0.01914   -0.39413
 36 O     0.00124   -0.01878    0.01549
 37 Rh    0.00543   -0.30981    0.15695
 38 Rh    0.00024    0.03157   -0.02563
 39 O    -0.00143   -0.01486    0.02684
 40 O     0.00227   -0.01541    0.02553
 41 O    -0.00466   -0.05950    0.20729
 42 O     0.00369    0.01200    0.06000
 43 Rh    0.00167   -0.25553   -0.27449
 44 Rh    0.00439    0.10609   -2.82333
 45 O     0.08286   -0.04493    0.70881
 46 O    -0.07480   -0.03996    0.69795
 47 O     0.00528   -0.00266    0.25724
 48 O    -0.00003    0.02437    1.16579
 49 Rh   -0.00004    0.01472   -0.92667
 50 Rh    0.00005    0.00056    1.10222
 51 O    -1.23113   -0.01359   -0.63782
 52 O     1.23112   -0.01359   -0.63777
 53 O     0.00008    0.00900   -0.70712
 54 O    -0.00014    0.01643    0.67104
 55 Rh    0.00024   -0.00700   -0.03305
 56 Rh    0.00014    0.04188    0.40710
 57 O    -1.06050   -0.01229    0.03814
 58 O     1.06065   -0.01213    0.03845
 59 O    -0.00207    0.03534   -0.34564
 60 O     0.00031   -0.03970   -0.15982
 61 Rh    0.00531    0.38847    0.11360
 62 Rh    0.00120   -0.01968   -0.01391
 63 O     0.00622    0.01025    0.02843
 64 O    -0.00440    0.01193    0.02819
 65 O    -0.00152    0.04659   -0.09962
 66 O     0.00619    0.02538    0.00278
 67 Rh    0.00258    0.25111   -0.17754
 68 Rh    0.00621   -0.04202    0.00754
 69 O     0.01703   -0.02450    0.67822
 70 O    -0.01457   -0.02939    0.65887
 71 O     0.00840   -0.00442    0.07953
 72 N     0.12540   -0.14583    0.04294
 73 O     0.02515   -0.11614    0.12326
 74 N    -0.17892    0.27337   -0.06486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.233972    1.677264   23.211486    ( 0.0000,  0.0000,  0.0000)
  73 O      3.201928    2.599050   25.340976    ( 0.0000,  0.0000,  0.0000)
  74 N      3.232846    2.125226   24.256241    ( 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  21:09:39  -3.74   +inf  -460.741920    3      1      
iter:   2  21:14:00  -4.32  -3.71  -460.751876    3      1      
iter:   3  21:18:15  -4.68  -2.97  -460.740596    2      1      
iter:   4  21:22:30  -5.06  -3.74  -460.740568    3      1      
iter:   5  21:26:50  -5.38  -4.47  -460.740491    2      1      
iter:   6  21:31:04  -5.64  -4.47  -460.740468    2      1      
iter:   7  21:35:22  -5.85  -4.56  -460.740468    2      1      
iter:   8  21:39:35  -6.11  -4.46  -460.740389    2      1      
iter:   9  21:43:50  -6.41  -4.40  -460.740895    2      1      
iter:  10  21:48:07  -6.58  -3.93  -460.740673    2      1      
iter:  11  21:52:19  -7.06  -4.61  -460.740486    2      1      
iter:  12  21:56:39  -7.33  -4.85  -460.740573    2      1      
iter:  13  22:00:45  -7.68  -4.73  -460.740553    2      1      

Converged after 13 iterations.

Dipole moment: (-56.657488, -38.712770, 0.472219) |e|*Ang

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

Kinetic:       +101.420900
Potential:     -256.339480
External:        +0.000000
XC:            -328.215478
Entropy (-ST):   -1.813891
Local:          +23.300449
--------------------------
Free energy:   -461.647499
Extrapolated:  -460.740553

Fermi level: -5.95723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16558    0.19762
  0   331     -5.94519    0.10443
  0   332     -5.92166    0.09155
  0   333     -5.89807    0.07917

  1   330     -6.08993    0.35126
  1   331     -6.01723    0.28695
  1   332     -5.96587    0.23181
  1   333     -5.95152    0.21588



Forces in eV/Ang:
  0 O    -0.00013   -0.02010    1.16722
  1 Rh    0.00003   -0.01000   -0.93781
  2 Rh    0.00007   -0.00050    1.10210
  3 O    -1.20362    0.00003   -0.63514
  4 O     1.20357    0.00004   -0.63508
  5 O     0.00023   -0.01396   -0.67540
  6 O    -0.00005   -0.02174    0.66854
  7 Rh    0.00054    0.01130   -0.04342
  8 Rh   -0.00026   -0.01520    0.42751
  9 O    -1.01338    0.00411    0.03919
 10 O     1.01356    0.00390    0.03940
 11 O    -0.00199   -0.01502   -0.32547
 12 O     0.00034    0.06082   -0.16082
 13 Rh    0.00179   -0.07642    0.10335
 14 Rh   -0.00019   -0.00704   -0.01120
 15 O    -0.00369    0.01043    0.00670
 16 O     0.00762    0.00929    0.00148
 17 O     0.00217    0.05212    0.07556
 18 O     0.00627   -0.00531   -0.00618
 19 Rh   -0.00038    0.00372   -0.08925
 20 Rh    0.00467   -0.09294   -0.30169
 21 O    -0.01967    0.04850    0.00621
 22 O     0.03017    0.04458   -0.00012
 23 O    -0.00379    0.04142    0.11732
 24 O     0.00000   -0.00354    1.19248
 25 Rh    0.00001   -0.00456   -0.92239
 26 Rh    0.00011    0.00003    1.08986
 27 O    -1.23128    0.01344   -0.63821
 28 O     1.23124    0.01343   -0.63816
 29 O     0.00018    0.00436   -0.65387
 30 O    -0.00023    0.00553    0.74961
 31 Rh    0.00018   -0.00389   -0.02871
 32 Rh   -0.00011   -0.02783    0.28946
 33 O    -1.04919    0.00625    0.02769
 34 O     1.04933    0.00629    0.02786
 35 O    -0.00214   -0.01916   -0.39419
 36 O     0.00123   -0.01872    0.01538
 37 Rh    0.00533   -0.30954    0.15614
 38 Rh    0.00024    0.03161   -0.02627
 39 O    -0.00149   -0.01481    0.02656
 40 O     0.00230   -0.01536    0.02526
 41 O    -0.00456   -0.05948    0.20527
 42 O     0.00366    0.01188    0.06026
 43 Rh    0.00200   -0.25573   -0.27316
 44 Rh    0.00436    0.10444   -2.82004
 45 O     0.08120   -0.04609    0.71197
 46 O    -0.07258   -0.04301    0.70323
 47 O     0.00553   -0.00310    0.25848
 48 O    -0.00003    0.02431    1.16554
 49 Rh   -0.00004    0.01461   -0.92649
 50 Rh    0.00005    0.00045    1.10225
 51 O    -1.23088   -0.01361   -0.63743
 52 O     1.23086   -0.01361   -0.63738
 53 O     0.00007    0.00897   -0.70655
 54 O    -0.00014    0.01641    0.67077
 55 Rh    0.00024   -0.00719   -0.03322
 56 Rh    0.00015    0.04167    0.40697
 57 O    -1.06023   -0.01231    0.03827
 58 O     1.06038   -0.01215    0.03858
 59 O    -0.00207    0.03524   -0.34564
 60 O     0.00031   -0.03982   -0.16014
 61 Rh    0.00531    0.38798    0.11300
 62 Rh    0.00120   -0.01999   -0.01461
 63 O     0.00618    0.01020    0.02816
 64 O    -0.00435    0.01188    0.02792
 65 O    -0.00149    0.04647   -0.10024
 66 O     0.00615    0.02537    0.00294
 67 Rh    0.00262    0.25107   -0.17828
 68 Rh    0.00627   -0.04232    0.00833
 69 O     0.01694   -0.02457    0.67818
 70 O    -0.01451   -0.02950    0.65881
 71 O     0.00857   -0.00470    0.08008
 72 N     0.09230   -0.07172    0.08393
 73 O     0.01412   -0.09439    0.12559
 74 N    -0.13021    0.17913   -0.12152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238907    1.671374   23.214579    ( 0.0000,  0.0000,  0.0000)
  73 O      3.203027    2.597776   25.342753    ( 0.0000,  0.0000,  0.0000)
  74 N      3.225884    2.136995   24.251476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:50:39  -2.88   +inf  -460.750547    3      1      
iter:   2  22:54:57  -3.36  -3.03  -461.192064    2      1      
iter:   3  22:59:12  -3.72  -2.23  -460.744927    3      1      
iter:   4  23:03:22  -4.20  -3.85  -460.744154    2      1      
iter:   5  23:07:39  -4.54  -4.06  -460.744303    2      1      
iter:   6  23:11:53  -4.80  -4.01  -460.743772    3      1      
iter:   7  23:15:56  -5.01  -3.87  -460.743958    2      1      
iter:   8  23:20:03  -5.14  -4.27  -460.743948    2      1      
iter:   9  23:24:22  -5.54  -3.69  -460.744602    2      1      
iter:  10  23:28:34  -5.91  -3.89  -460.743935    2      1      
iter:  11  23:32:49  -6.16  -4.34  -460.744256    2      1      
iter:  12  23:37:08  -6.56  -4.25  -460.743966    2      1      
iter:  13  23:41:14  -6.73  -4.28  -460.744102    2      1      
iter:  14  23:45:30  -6.94  -4.36  -460.743981    2      1      
iter:  15  23:49:38  -7.20  -4.55  -460.744086    2      1      
iter:  16  23:53:44  -6.98  -4.41  -460.743834    2      1      
iter:  17  23:58:01  -6.89  -4.67  -460.743979    2      1      
iter:  18  00:02:18  -7.04  -4.71  -460.743815    2      1      
iter:  19  00:06:30  -7.42  -4.69  -460.743885    2      1      

Converged after 19 iterations.

Dipole moment: (-56.658908, -38.711437, 0.472884) |e|*Ang

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

Kinetic:       +101.411912
Potential:     -256.347589
External:        +0.000000
XC:            -328.198850
Entropy (-ST):   -1.814114
Local:          +23.297700
--------------------------
Free energy:   -461.650942
Extrapolated:  -460.743885

Fermi level: -5.95622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16449    0.19760
  0   331     -5.94408    0.10438
  0   332     -5.92065    0.09155
  0   333     -5.89693    0.07911

  1   330     -6.08894    0.35128
  1   331     -6.01619    0.28693
  1   332     -5.96499    0.23196
  1   333     -5.95049    0.21586



Forces in eV/Ang:
  0 O    -0.00013   -0.02018    1.16779
  1 Rh    0.00004   -0.00994   -0.93665
  2 Rh    0.00007   -0.00065    1.10365
  3 O    -1.20372    0.00003   -0.63458
  4 O     1.20366    0.00003   -0.63452
  5 O     0.00022   -0.01407   -0.67563
  6 O    -0.00006   -0.02185    0.66893
  7 Rh    0.00054    0.01133   -0.04298
  8 Rh   -0.00025   -0.01552    0.42809
  9 O    -1.01349    0.00410    0.03915
 10 O     1.01367    0.00388    0.03936
 11 O    -0.00198   -0.01523   -0.32523
 12 O     0.00036    0.06061   -0.16043
 13 Rh    0.00163   -0.07663    0.10476
 14 Rh   -0.00026   -0.00739   -0.01033
 15 O    -0.00373    0.01040    0.00709
 16 O     0.00766    0.00929    0.00189
 17 O     0.00161    0.05353    0.07698
 18 O     0.00583   -0.00546   -0.00639
 19 Rh   -0.00139    0.00313   -0.09052
 20 Rh    0.00490   -0.09357   -0.29751
 21 O    -0.01995    0.04869    0.00397
 22 O     0.03144    0.04499   -0.00170
 23 O    -0.00440    0.04063    0.11465
 24 O     0.00000   -0.00356    1.19292
 25 Rh    0.00002   -0.00479   -0.92126
 26 Rh    0.00011   -0.00001    1.09133
 27 O    -1.23137    0.01336   -0.63775
 28 O     1.23132    0.01335   -0.63771
 29 O     0.00017    0.00439   -0.65411
 30 O    -0.00024    0.00554    0.75013
 31 Rh    0.00018   -0.00424   -0.02834
 32 Rh   -0.00009   -0.02787    0.28994
 33 O    -1.04932    0.00614    0.02759
 34 O     1.04946    0.00618    0.02776
 35 O    -0.00214   -0.01914   -0.39397
 36 O     0.00125   -0.01870    0.01538
 37 Rh    0.00502   -0.30980    0.15748
 38 Rh    0.00028    0.03152   -0.02547
 39 O    -0.00144   -0.01495    0.02700
 40 O     0.00223   -0.01552    0.02572
 41 O    -0.00453   -0.05989    0.20616
 42 O     0.00374    0.01189    0.06003
 43 Rh    0.00080   -0.25571   -0.27731
 44 Rh    0.00435    0.10733   -2.82713
 45 O     0.08081   -0.04698    0.70929
 46 O    -0.07086   -0.04437    0.70202
 47 O     0.00557   -0.00246    0.25705
 48 O    -0.00003    0.02442    1.16608
 49 Rh   -0.00004    0.01478   -0.92533
 50 Rh    0.00005    0.00063    1.10382
 51 O    -1.23097   -0.01353   -0.63697
 52 O     1.23095   -0.01353   -0.63693
 53 O     0.00007    0.00905   -0.70671
 54 O    -0.00014    0.01652    0.67122
 55 Rh    0.00025   -0.00688   -0.03284
 56 Rh    0.00015    0.04205    0.40751
 57 O    -1.06035   -0.01219    0.03816
 58 O     1.06049   -0.01202    0.03847
 59 O    -0.00206    0.03546   -0.34542
 60 O     0.00034   -0.03937   -0.15992
 61 Rh    0.00525    0.38816    0.11418
 62 Rh    0.00124   -0.01955   -0.01373
 63 O     0.00631    0.01036    0.02839
 64 O    -0.00446    0.01203    0.02814
 65 O    -0.00156    0.04696   -0.09889
 66 O     0.00624    0.02552    0.00283
 67 Rh    0.00256    0.25183   -0.17957
 68 Rh    0.00630   -0.04222    0.00432
 69 O     0.01693   -0.02485    0.67668
 70 O    -0.01443   -0.02977    0.65729
 71 O     0.00836   -0.00482    0.07775
 72 N     0.02690    0.01943   -0.00249
 73 O    -0.02684   -0.04831    0.01012
 74 N    -0.00142    0.02074    0.06104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241788    1.668571   23.216271    ( 0.0000,  0.0000,  0.0000)
  73 O      3.203156    2.597704   25.342321    ( 0.0000,  0.0000,  0.0000)
  74 N      3.222498    2.143654   24.249824    ( 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  00:37:16  -3.49   +inf  -460.746991    3      1      
iter:   2  00:41:35  -3.98  -3.36  -460.830904    3      1      
iter:   3  00:45:46  -4.28  -2.57  -460.744236    2      1      
iter:   4  00:50:03  -4.69  -4.09  -460.743700    2      1      
iter:   5  00:54:16  -4.95  -4.04  -460.744404    3      1      
iter:   6  00:58:24  -5.40  -3.98  -460.743782    2      1      
iter:   7  01:02:44  -5.88  -4.34  -460.743930    2      1      
iter:   8  01:07:01  -6.00  -4.46  -460.743976    2      1      
iter:   9  01:11:19  -5.99  -3.60  -460.744085    2      1      
iter:  10  01:15:39  -6.16  -4.04  -460.743746    2      1      
iter:  11  01:19:47  -6.29  -4.48  -460.743895    2      1      
iter:  12  01:23:58  -6.57  -4.65  -460.743725    2      1      
iter:  13  01:28:17  -7.02  -4.73  -460.743820    2      1      
iter:  14  01:32:35  -7.29  -4.91  -460.743736    2      1      
iter:  15  01:36:49  -7.50  -4.56  -460.743909    2      1      

Converged after 15 iterations.

Dipole moment: (-56.659542, -38.710557, 0.478388) |e|*Ang

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

Kinetic:       +101.433722
Potential:     -256.365319
External:        +0.000000
XC:            -328.202702
Entropy (-ST):   -1.813992
Local:          +23.297386
--------------------------
Free energy:   -461.650905
Extrapolated:  -460.743909

Fermi level: -5.95260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16101    0.19763
  0   331     -5.94051    0.10441
  0   332     -5.91687    0.09147
  0   333     -5.89375    0.07933

  1   330     -6.08510    0.35112
  1   331     -6.01268    0.28704
  1   332     -5.96200    0.23267
  1   333     -5.94684    0.21583



Forces in eV/Ang:
  0 O    -0.00013   -0.02014    1.16746
  1 Rh    0.00004   -0.00990   -0.93994
  2 Rh    0.00007   -0.00067    1.10037
  3 O    -1.20322    0.00003   -0.63493
  4 O     1.20317    0.00004   -0.63487
  5 O     0.00022   -0.01399   -0.67516
  6 O    -0.00006   -0.02182    0.66554
  7 Rh    0.00054    0.01136   -0.04616
  8 Rh   -0.00024   -0.01568    0.42513
  9 O    -1.01304    0.00410    0.03803
 10 O     1.01322    0.00388    0.03824
 11 O    -0.00200   -0.01518   -0.32712
 12 O     0.00032    0.05931   -0.16233
 13 Rh    0.00150   -0.07673    0.10212
 14 Rh   -0.00021   -0.00768   -0.01306
 15 O    -0.00409    0.01044    0.00590
 16 O     0.00797    0.00933    0.00072
 17 O     0.00211    0.05398    0.07607
 18 O     0.00628   -0.00521   -0.00571
 19 Rh   -0.00076    0.00328   -0.09440
 20 Rh    0.00466   -0.09234   -0.29458
 21 O    -0.01868    0.04764   -0.00018
 22 O     0.03020    0.04703   -0.00295
 23 O    -0.00213    0.04149    0.11578
 24 O     0.00000   -0.00357    1.19254
 25 Rh    0.00003   -0.00487   -0.92452
 26 Rh    0.00011   -0.00004    1.08802
 27 O    -1.23086    0.01343   -0.63808
 28 O     1.23081    0.01342   -0.63804
 29 O     0.00017    0.00439   -0.65349
 30 O    -0.00024    0.00556    0.74682
 31 Rh    0.00019   -0.00430   -0.03149
 32 Rh   -0.00008   -0.02796    0.28702
 33 O    -1.04883    0.00625    0.02653
 34 O     1.04897    0.00630    0.02670
 35 O    -0.00214   -0.01917   -0.39604
 36 O     0.00124   -0.01911    0.01403
 37 Rh    0.00480   -0.30982    0.15330
 38 Rh    0.00028    0.03163   -0.02818
 39 O    -0.00182   -0.01490    0.02615
 40 O     0.00259   -0.01546    0.02486
 41 O    -0.00442   -0.05996    0.19171
 42 O     0.00372    0.01182    0.06077
 43 Rh    0.00112   -0.25700   -0.27950
 44 Rh    0.00453    0.10767   -2.83333
 45 O     0.07927   -0.04839    0.71505
 46 O    -0.06894   -0.04871    0.71074
 47 O     0.00585   -0.00279    0.25908
 48 O    -0.00003    0.02439    1.16573
 49 Rh   -0.00003    0.01483   -0.92860
 50 Rh    0.00005    0.00068    1.10055
 51 O    -1.23046   -0.01360   -0.63732
 52 O     1.23044   -0.01361   -0.63728
 53 O     0.00006    0.00899   -0.70618
 54 O    -0.00014    0.01647    0.66791
 55 Rh    0.00026   -0.00685   -0.03595
 56 Rh    0.00015    0.04227    0.40462
 57 O    -1.05987   -0.01233    0.03710
 58 O     1.06001   -0.01215    0.03742
 59 O    -0.00206    0.03544   -0.34733
 60 O     0.00034   -0.03775   -0.16157
 61 Rh    0.00526    0.38821    0.10989
 62 Rh    0.00123   -0.01937   -0.01655
 63 O     0.00595    0.01024    0.02757
 64 O    -0.00410    0.01192    0.02732
 65 O    -0.00145    0.04650   -0.10157
 66 O     0.00622    0.02543    0.00366
 67 Rh    0.00259    0.25283   -0.18318
 68 Rh    0.00645   -0.04168    0.00412
 69 O     0.01738   -0.02444    0.67804
 70 O    -0.01492   -0.02943    0.65860
 71 O     0.00870   -0.00532    0.07844
 72 N     0.00119    0.09481    0.08409
 73 O    -0.04928    0.03753    0.13613
 74 N     0.04340   -0.14687   -0.12702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248931    1.663385   23.223351    ( 0.0000,  0.0000,  0.0000)
  73 O      3.202607    2.600625   25.343319    ( 0.0000,  0.0000,  0.0000)
  74 N      3.214912    2.157242   24.240602    ( 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  02:30:01  -2.70   +inf  -461.378026    2      1      
iter:   2  02:34:23  -1.98  -2.14  -488.046779    4      1      
iter:   3  02:38:28  -2.37  -1.41  -461.304625    3      1      
iter:   4  02:42:44  -2.83  -2.24  -460.753790    3      1      
iter:   5  02:47:00  -3.62  -3.16  -460.751586    2      1      
iter:   6  02:51:09  -3.88  -3.14  -460.741821    3      1      
iter:   7  02:55:28  -4.32  -3.58  -460.739900    2      1      
iter:   8  02:59:41  -4.72  -3.74  -460.739973    2      1      
iter:   9  03:03:55  -5.15  -3.60  -460.739947    3      1      
iter:  10  03:08:13  -5.38  -3.52  -460.738875    3      1      
iter:  11  03:12:19  -5.35  -3.70  -460.738705    3      1      
iter:  12  03:16:38  -5.18  -3.93  -460.737602    2      1      
iter:  13  03:20:56  -5.51  -3.94  -460.737905    2      1      
iter:  14  03:25:08  -6.06  -4.27  -460.737825    2      1      
iter:  15  03:29:22  -6.32  -4.37  -460.737691    2      1      
iter:  16  03:33:40  -6.62  -4.07  -460.737824    2      1      
iter:  17  03:37:42  -6.60  -4.12  -460.737767    2      1      
iter:  18  03:41:59  -6.85  -4.59  -460.737639    2      1      
iter:  19  03:46:15  -7.12  -4.46  -460.737775    2      1      
iter:  20  03:50:21  -7.30  -4.63  -460.737748    2      1      
iter:  21  03:54:40  -7.06  -4.62  -460.737746    2      1      
iter:  22  03:58:52  -7.41  -4.46  -460.737796    2      1      

Converged after 22 iterations.

Dipole moment: (-56.660833, -38.708773, 0.464439) |e|*Ang

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

Kinetic:       +101.701807
Potential:     -256.582383
External:        +0.000000
XC:            -328.243348
Entropy (-ST):   -1.814542
Local:          +23.293399
--------------------------
Free energy:   -461.645067
Extrapolated:  -460.737796

Fermi level: -5.96489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17325    0.19762
  0   331     -5.95269    0.10435
  0   332     -5.92915    0.09147
  0   333     -5.90579    0.07920

  1   330     -6.09731    0.35106
  1   331     -6.02507    0.28714
  1   332     -5.97450    0.23290
  1   333     -5.95919    0.21589



Forces in eV/Ang:
  0 O    -0.00013   -0.02019    1.16432
  1 Rh    0.00005   -0.00990   -0.94188
  2 Rh    0.00007   -0.00073    1.10252
  3 O    -1.20392    0.00003   -0.63549
  4 O     1.20387    0.00004   -0.63543
  5 O     0.00021   -0.01400   -0.67617
  6 O    -0.00007   -0.02178    0.66860
  7 Rh    0.00055    0.01131   -0.04554
  8 Rh   -0.00021   -0.01582    0.42533
  9 O    -1.01336    0.00413    0.03797
 10 O     1.01353    0.00389    0.03817
 11 O    -0.00200   -0.01525   -0.32583
 12 O     0.00039    0.06011   -0.16176
 13 Rh    0.00097   -0.07853    0.10310
 14 Rh   -0.00026   -0.00762   -0.01231
 15 O    -0.00369    0.01046    0.00528
 16 O     0.00756    0.00940    0.00013
 17 O     0.00072    0.05763    0.07200
 18 O     0.00595   -0.00541   -0.00497
 19 Rh   -0.00216    0.00240   -0.09007
 20 Rh    0.01079   -0.10354   -0.27675
 21 O    -0.02028    0.04943    0.00763
 22 O     0.03321    0.04993    0.00673
 23 O    -0.00286    0.04176    0.12219
 24 O    -0.00000   -0.00355    1.18940
 25 Rh    0.00005   -0.00494   -0.92649
 26 Rh    0.00011   -0.00002    1.09012
 27 O    -1.23156    0.01338   -0.63867
 28 O     1.23150    0.01337   -0.63863
 29 O     0.00015    0.00442   -0.65460
 30 O    -0.00023    0.00553    0.74984
 31 Rh    0.00019   -0.00435   -0.03091
 32 Rh   -0.00005   -0.02800    0.28712
 33 O    -1.04913    0.00619    0.02640
 34 O     1.04927    0.00624    0.02656
 35 O    -0.00213   -0.01919   -0.39456
 36 O     0.00136   -0.01896    0.01378
 37 Rh    0.00411   -0.30894    0.15464
 38 Rh    0.00030    0.03169   -0.02754
 39 O    -0.00132   -0.01492    0.02529
 40 O     0.00208   -0.01553    0.02403
 41 O    -0.00446   -0.06058    0.19156
 42 O     0.00387    0.01211    0.06120
 43 Rh   -0.00053   -0.25600   -0.27643
 44 Rh    0.00460    0.11209   -2.82781
 45 O     0.07775   -0.05119    0.71984
 46 O    -0.06604   -0.05234    0.71817
 47 O     0.00586   -0.00385    0.26306
 48 O    -0.00004    0.02441    1.16260
 49 Rh   -0.00002    0.01490   -0.93058
 50 Rh    0.00005    0.00072    1.10268
 51 O    -1.23115   -0.01355   -0.63791
 52 O     1.23113   -0.01356   -0.63787
 53 O     0.00005    0.00894   -0.70717
 54 O    -0.00014    0.01646    0.67088
 55 Rh    0.00027   -0.00677   -0.03541
 56 Rh    0.00015    0.04253    0.40464
 57 O    -1.06016   -0.01227    0.03697
 58 O     1.06028   -0.01209    0.03731
 59 O    -0.00205    0.03551   -0.34597
 60 O     0.00048   -0.03816   -0.16146
 61 Rh    0.00517    0.38797    0.11151
 62 Rh    0.00124   -0.01946   -0.01576
 63 O     0.00646    0.01023    0.02671
 64 O    -0.00458    0.01190    0.02647
 65 O    -0.00168    0.04698   -0.10553
 66 O     0.00639    0.02523    0.00401
 67 Rh    0.00249    0.25308   -0.17892
 68 Rh    0.00658   -0.04319    0.00729
 69 O     0.01760   -0.02467    0.68066
 70 O    -0.01510   -0.02967    0.66122
 71 O     0.00840   -0.00456    0.08330
 72 N    -0.02804   -0.19240   -0.78392
 73 O    -0.10624   -0.03920   -0.35246
 74 N     0.12370    0.16668    1.13613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248338    1.663192   23.219176    ( 0.0000,  0.0000,  0.0000)
  73 O      3.201517    2.602380   25.340714    ( 0.0000,  0.0000,  0.0000)
  74 N      3.216645    2.156628   24.246355    ( 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  04:22:11  -3.36   +inf  -460.966892    3      1      
iter:   2  04:26:31  -2.53  -2.38  -470.108007    2      1      
iter:   3  04:30:48  -2.84  -1.59  -460.774315    2      1      
iter:   4  04:35:01  -3.36  -2.86  -460.757546    3      1      
iter:   5  04:39:21  -3.98  -2.95  -460.750131    3      1      
iter:   6  04:43:29  -4.51  -3.28  -460.743173    3      1      
iter:   7  04:47:45  -4.69  -3.61  -460.742850    2      1      
iter:   8  04:52:01  -5.13  -3.72  -460.742524    2      1      
iter:   9  04:56:14  -5.38  -3.77  -460.743715    2      1      
iter:  10  05:00:33  -5.66  -3.50  -460.742107    2      1      
iter:  11  05:04:43  -5.33  -3.73  -460.743474    2      1      
iter:  12  05:09:01  -5.58  -3.72  -460.741867    3      1      
iter:  13  05:13:14  -5.43  -3.97  -460.742072    2      1      
iter:  14  05:17:27  -5.59  -4.06  -460.741963    2      1      
iter:  15  05:21:47  -6.00  -4.16  -460.742082    2      1      
iter:  16  05:25:55  -6.16  -4.01  -460.741805    2      1      
iter:  17  05:30:14  -6.13  -3.70  -460.741912    2      1      
iter:  18  05:34:30  -6.31  -4.40  -460.741529    2      1      
iter:  19  05:38:44  -6.65  -4.37  -460.741764    2      1      
iter:  20  05:43:06  -7.02  -4.66  -460.741715    2      1      
iter:  21  05:47:23  -7.34  -4.81  -460.741697    2      1      
iter:  22  05:51:37  -7.31  -4.80  -460.741569    2      1      
iter:  23  05:55:48  -7.60  -4.30  -460.741675    2      1      

Converged after 23 iterations.

Dipole moment: (-56.660519, -38.709277, 0.482704) |e|*Ang

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

Kinetic:       +101.359589
Potential:     -256.322516
External:        +0.000000
XC:            -328.167374
Entropy (-ST):   -1.814292
Local:          +23.295771
--------------------------
Free energy:   -461.648821
Extrapolated:  -460.741675

Fermi level: -5.94786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15613    0.19760
  0   331     -5.93563    0.10433
  0   332     -5.91223    0.09152
  0   333     -5.88862    0.07913

  1   330     -6.08047    0.35119
  1   331     -6.00783    0.28693
  1   332     -5.95703    0.23240
  1   333     -5.94208    0.21580



Forces in eV/Ang:
  0 O    -0.00013   -0.02015    1.16744
  1 Rh    0.00005   -0.00993   -0.93639
  2 Rh    0.00007   -0.00059    1.10311
  3 O    -1.20405    0.00003   -0.63490
  4 O     1.20399    0.00004   -0.63485
  5 O     0.00021   -0.01402   -0.67589
  6 O    -0.00006   -0.02181    0.66861
  7 Rh    0.00055    0.01128   -0.04354
  8 Rh   -0.00022   -0.01548    0.42783
  9 O    -1.01341    0.00411    0.03868
 10 O     1.01359    0.00388    0.03889
 11 O    -0.00199   -0.01520   -0.32569
 12 O     0.00038    0.06027   -0.16081
 13 Rh    0.00097   -0.07728    0.10429
 14 Rh   -0.00024   -0.00723   -0.01095
 15 O    -0.00374    0.01036    0.00658
 16 O     0.00764    0.00930    0.00142
 17 O    -0.00023    0.05560    0.07503
 18 O     0.00610   -0.00524   -0.00619
 19 Rh   -0.00241    0.00291   -0.09078
 20 Rh    0.01472   -0.09655   -0.29241
 21 O    -0.01997    0.04805    0.00119
 22 O     0.03243    0.04773   -0.00091
 23 O    -0.00410    0.04064    0.11482
 24 O    -0.00000   -0.00353    1.19260
 25 Rh    0.00004   -0.00475   -0.92098
 26 Rh    0.00011    0.00000    1.09083
 27 O    -1.23171    0.01339   -0.63802
 28 O     1.23165    0.01339   -0.63798
 29 O     0.00016    0.00441   -0.65433
 30 O    -0.00023    0.00553    0.74977
 31 Rh    0.00020   -0.00408   -0.02889
 32 Rh   -0.00006   -0.02789    0.28973
 33 O    -1.04921    0.00621    0.02714
 34 O     1.04934    0.00626    0.02730
 35 O    -0.00213   -0.01912   -0.39444
 36 O     0.00136   -0.01886    0.01497
 37 Rh    0.00415   -0.30913    0.15669
 38 Rh    0.00029    0.03159   -0.02604
 39 O    -0.00145   -0.01488    0.02662
 40 O     0.00223   -0.01549    0.02536
 41 O    -0.00446   -0.06007    0.20243
 42 O     0.00392    0.01191    0.06007
 43 Rh   -0.00073   -0.25632   -0.28096
 44 Rh    0.00472    0.10909   -2.83041
 45 O     0.07932   -0.04785    0.70943
 46 O    -0.06808   -0.04841    0.70676
 47 O     0.00570   -0.00211    0.25909
 48 O    -0.00004    0.02436    1.16572
 49 Rh   -0.00003    0.01474   -0.92509
 50 Rh    0.00005    0.00056    1.10329
 51 O    -1.23130   -0.01356   -0.63726
 52 O     1.23128   -0.01356   -0.63721
 53 O     0.00006    0.00897   -0.70694
 54 O    -0.00014    0.01648    0.67089
 55 Rh    0.00027   -0.00701   -0.03334
 56 Rh    0.00015    0.04205    0.40724
 57 O    -1.06024   -0.01227    0.03770
 58 O     1.06036   -0.01210    0.03805
 59 O    -0.00206    0.03541   -0.34584
 60 O     0.00048   -0.03860   -0.16038
 61 Rh    0.00516    0.38760    0.11387
 62 Rh    0.00123   -0.01978   -0.01436
 63 O     0.00633    0.01031    0.02799
 64 O    -0.00446    0.01199    0.02777
 65 O    -0.00157    0.04680   -0.09903
 66 O     0.00645    0.02536    0.00303
 67 Rh    0.00248    0.25278   -0.18205
 68 Rh    0.00658   -0.04126    0.00640
 69 O     0.01665   -0.02510    0.67694
 70 O    -0.01417   -0.03006    0.65750
 71 O     0.00842   -0.00551    0.07843
 72 N    -0.02898    0.23078    0.22592
 73 O    -0.10917    0.16177    0.18898
 74 N     0.11835   -0.32751   -0.35749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247955    1.665857   23.219453    ( 0.0000,  0.0000,  0.0000)
  73 O      3.199083    2.606677   25.340011    ( 0.0000,  0.0000,  0.0000)
  74 N      3.219233    2.153094   24.245735    ( 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  06:05:15  -3.62   +inf  -460.758133    3      1      
iter:   2  06:09:28  -3.54  -2.93  -461.474463    2      1      
iter:   3  06:13:47  -3.80  -2.13  -460.747179    3      1      
iter:   4  06:18:04  -4.41  -3.56  -460.744129    3      1      
iter:   5  06:22:22  -4.80  -3.62  -460.744232    3      1      
iter:   6  06:26:34  -5.05  -3.79  -460.743776    3      1      
iter:   7  06:30:52  -5.57  -4.16  -460.743831    2      1      
iter:   8  06:35:11  -5.97  -4.13  -460.743630    2      1      
iter:   9  06:39:29  -6.30  -4.04  -460.744118    2      1      
iter:  10  06:43:48  -6.15  -4.02  -460.743298    2      1      
iter:  11  06:47:59  -6.02  -4.08  -460.743577    3      1      
iter:  12  06:52:19  -6.06  -4.28  -460.743486    2      1      
iter:  13  06:56:29  -6.33  -4.57  -460.743495    2      1      
iter:  14  07:00:43  -6.60  -4.70  -460.743408    2      1      
iter:  15  07:05:02  -6.93  -4.24  -460.743610    2      1      
iter:  16  07:09:15  -7.32  -4.69  -460.743424    2      1      
iter:  17  07:13:34  -7.41  -4.67  -460.743493    2      1      

Converged after 17 iterations.

Dipole moment: (-56.659689, -38.709648, 0.474650) |e|*Ang

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

Kinetic:       +101.511328
Potential:     -256.440161
External:        +0.000000
XC:            -328.200782
Entropy (-ST):   -1.814379
Local:          +23.293312
--------------------------
Free energy:   -461.650682
Extrapolated:  -460.743493

Fermi level: -5.95416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16240    0.19760
  0   331     -5.94191    0.10431
  0   332     -5.91860    0.09156
  0   333     -5.89478    0.07906

  1   330     -6.08689    0.35128
  1   331     -6.01405    0.28684
  1   332     -5.96309    0.23214
  1   333     -5.94836    0.21578



Forces in eV/Ang:
  0 O    -0.00013   -0.02016    1.16784
  1 Rh    0.00005   -0.00989   -0.93533
  2 Rh    0.00007   -0.00067    1.10532
  3 O    -1.20394    0.00004   -0.63457
  4 O     1.20388    0.00005   -0.63451
  5 O     0.00021   -0.01400   -0.67622
  6 O    -0.00006   -0.02175    0.67013
  7 Rh    0.00056    0.01132   -0.04217
  8 Rh   -0.00021   -0.01561    0.42904
  9 O    -1.01365    0.00412    0.03933
 10 O     1.01382    0.00388    0.03953
 11 O    -0.00200   -0.01523   -0.32476
 12 O     0.00040    0.06073   -0.16016
 13 Rh    0.00085   -0.07748    0.10527
 14 Rh   -0.00024   -0.00746   -0.00989
 15 O    -0.00375    0.01038    0.00705
 16 O     0.00765    0.00933    0.00191
 17 O    -0.00052    0.05637    0.07660
 18 O     0.00606   -0.00556   -0.00615
 19 Rh   -0.00249    0.00321   -0.08814
 20 Rh    0.01830   -0.10731   -0.29582
 21 O    -0.02115    0.04919    0.00566
 22 O     0.03344    0.04838    0.00342
 23 O    -0.00433    0.03989    0.11423
 24 O    -0.00000   -0.00356    1.19293
 25 Rh    0.00004   -0.00486   -0.91991
 26 Rh    0.00010   -0.00002    1.09298
 27 O    -1.23158    0.01339   -0.63773
 28 O     1.23153    0.01338   -0.63769
 29 O     0.00015    0.00440   -0.65465
 30 O    -0.00023    0.00549    0.75138
 31 Rh    0.00020   -0.00426   -0.02751
 32 Rh   -0.00007   -0.02798    0.29083
 33 O    -1.04944    0.00621    0.02775
 34 O     1.04958    0.00627    0.02791
 35 O    -0.00213   -0.01916   -0.39336
 36 O     0.00142   -0.01877    0.01529
 37 Rh    0.00408   -0.30908    0.15800
 38 Rh    0.00027    0.03158   -0.02503
 39 O    -0.00127   -0.01496    0.02688
 40 O     0.00205   -0.01557    0.02563
 41 O    -0.00453   -0.06025    0.20631
 42 O     0.00394    0.01213    0.05990
 43 Rh   -0.00058   -0.25590   -0.28053
 44 Rh    0.00463    0.11296   -2.83283
 45 O     0.07985   -0.04741    0.70905
 46 O    -0.06874   -0.04770    0.70642
 47 O     0.00549   -0.00237    0.25738
 48 O    -0.00004    0.02438    1.16609
 49 Rh   -0.00002    0.01480   -0.92400
 50 Rh    0.00005    0.00066    1.10547
 51 O    -1.23118   -0.01357   -0.63698
 52 O     1.23116   -0.01357   -0.63694
 53 O     0.00005    0.00894   -0.70729
 54 O    -0.00014    0.01647    0.67242
 55 Rh    0.00027   -0.00687   -0.03196
 56 Rh    0.00015    0.04230    0.40847
 57 O    -1.06046   -0.01228    0.03830
 58 O     1.06058   -0.01211    0.03866
 59 O    -0.00205    0.03548   -0.34488
 60 O     0.00051   -0.03885   -0.15973
 61 Rh    0.00514    0.38781    0.11496
 62 Rh    0.00121   -0.01951   -0.01326
 63 O     0.00640    0.01033    0.02831
 64 O    -0.00453    0.01200    0.02808
 65 O    -0.00162    0.04697   -0.09843
 66 O     0.00647    0.02545    0.00277
 67 Rh    0.00249    0.25237   -0.17910
 68 Rh    0.00658   -0.04206    0.00640
 69 O     0.01677   -0.02498    0.67759
 70 O    -0.01427   -0.02991    0.65814
 71 O     0.00835   -0.00454    0.07828
 72 N    -0.01398    0.00822   -0.15790
 73 O    -0.07239    0.01792   -0.04644
 74 N     0.03914   -0.00722    0.20274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250841    1.667653   23.218028    ( 0.0000,  0.0000,  0.0000)
  73 O      3.191946    2.619070   25.334706    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221801    2.154689   24.247663    ( 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  07:42:11  -3.15   +inf  -460.859305    3      1      
iter:   2  07:46:22  -2.78  -2.53  -465.801696    3      1      
iter:   3  07:50:41  -3.10  -1.71  -460.757912    3      1      
iter:   4  07:54:45  -3.77  -3.09  -460.746212    3      1      
iter:   5  07:59:01  -4.42  -3.45  -460.746307    3      1      
iter:   6  08:03:18  -4.88  -3.65  -460.744679    3      1      
iter:   7  08:07:32  -5.14  -3.88  -460.743727    2      1      
iter:   8  08:11:52  -5.46  -4.01  -460.744124    2      1      
iter:   9  08:16:00  -5.86  -3.99  -460.743531    2      1      
iter:  10  08:20:04  -6.00  -3.73  -460.743524    2      1      
iter:  11  08:24:22  -5.85  -4.20  -460.743685    2      1      
iter:  12  08:28:38  -5.96  -4.33  -460.743403    2      1      
iter:  13  08:32:52  -6.26  -4.38  -460.743602    2      1      
iter:  14  08:37:11  -6.71  -4.30  -460.743549    2      1      
iter:  15  08:41:23  -6.98  -4.48  -460.743379    2      1      
iter:  16  08:45:26  -7.07  -4.23  -460.743510    2      1      
iter:  17  08:49:38  -7.42  -4.51  -460.743525    2      1      

Converged after 17 iterations.

Dipole moment: (-56.658412, -38.707758, 0.479575) |e|*Ang

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

Kinetic:       +101.278169
Potential:     -256.246380
External:        +0.000000
XC:            -328.163911
Entropy (-ST):   -1.814243
Local:          +23.295719
--------------------------
Free energy:   -461.650646
Extrapolated:  -460.743525

Fermi level: -5.95060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15899    0.19763
  0   331     -5.93843    0.10436
  0   332     -5.91498    0.09153
  0   333     -5.89152    0.07921

  1   330     -6.08324    0.35122
  1   331     -6.01049    0.28685
  1   332     -5.95971    0.23234
  1   333     -5.94477    0.21574



Forces in eV/Ang:
  0 O    -0.00013   -0.02006    1.16679
  1 Rh    0.00006   -0.00988   -0.93661
  2 Rh    0.00007   -0.00040    1.10331
  3 O    -1.20347    0.00004   -0.63511
  4 O     1.20342    0.00005   -0.63506
  5 O     0.00020   -0.01390   -0.67628
  6 O    -0.00008   -0.02171    0.66994
  7 Rh    0.00057    0.01138   -0.04384
  8 Rh   -0.00019   -0.01507    0.42768
  9 O    -1.01319    0.00414    0.03917
 10 O     1.01336    0.00390    0.03937
 11 O    -0.00202   -0.01490   -0.32551
 12 O     0.00039    0.06020   -0.16194
 13 Rh    0.00027   -0.07756    0.10276
 14 Rh   -0.00023   -0.00688   -0.01180
 15 O    -0.00373    0.01036    0.00672
 16 O     0.00760    0.00938    0.00162
 17 O    -0.00049    0.05556    0.07465
 18 O     0.00600   -0.00530   -0.00594
 19 Rh   -0.00219    0.00333   -0.08889
 20 Rh    0.02377   -0.10017   -0.30133
 21 O    -0.02074    0.04832    0.00112
 22 O     0.03316    0.04905    0.00172
 23 O    -0.00232    0.04110    0.11932
 24 O    -0.00001   -0.00356    1.19206
 25 Rh    0.00005   -0.00453   -0.92119
 26 Rh    0.00010   -0.00004    1.09112
 27 O    -1.23113    0.01349   -0.63810
 28 O     1.23107    0.01348   -0.63807
 29 O     0.00014    0.00441   -0.65459
 30 O    -0.00022    0.00551    0.75102
 31 Rh    0.00020   -0.00378   -0.02918
 32 Rh   -0.00008   -0.02801    0.28954
 33 O    -1.04901    0.00631    0.02777
 34 O     1.04915    0.00638    0.02792
 35 O    -0.00210   -0.01917   -0.39422
 36 O     0.00153   -0.01903    0.01413
 37 Rh    0.00356   -0.30859    0.15528
 38 Rh    0.00024    0.03152   -0.02681
 39 O    -0.00145   -0.01469    0.02677
 40 O     0.00220   -0.01537    0.02558
 41 O    -0.00458   -0.06013    0.19725
 42 O     0.00393    0.01204    0.06051
 43 Rh   -0.00013   -0.25614   -0.27893
 44 Rh    0.00447    0.10903   -2.83223
 45 O     0.07973   -0.04678    0.70936
 46 O    -0.06819   -0.04865    0.71017
 47 O     0.00535   -0.00272    0.26227
 48 O    -0.00004    0.02430    1.16507
 49 Rh   -0.00001    0.01447   -0.92526
 50 Rh    0.00005    0.00041    1.10346
 51 O    -1.23072   -0.01367   -0.63736
 52 O     1.23070   -0.01367   -0.63732
 53 O     0.00003    0.00884   -0.70735
 54 O    -0.00014    0.01639    0.67226
 55 Rh    0.00029   -0.00741   -0.03367
 56 Rh    0.00017    0.04176    0.40709
 57 O    -1.06004   -0.01241    0.03827
 58 O     1.06014   -0.01225    0.03864
 59 O    -0.00204    0.03515   -0.34572
 60 O     0.00058   -0.03844   -0.16139
 61 Rh    0.00511    0.38722    0.11222
 62 Rh    0.00118   -0.02005   -0.01516
 63 O     0.00633    0.01012    0.02827
 64 O    -0.00448    0.01179    0.02804
 65 O    -0.00163    0.04648   -0.10055
 66 O     0.00648    0.02531    0.00325
 67 Rh    0.00255    0.25213   -0.18141
 68 Rh    0.00663   -0.04078    0.00810
 69 O     0.01657   -0.02484    0.67731
 70 O    -0.01406   -0.02980    0.65778
 71 O     0.00836   -0.00527    0.08234
 72 N    -0.03286    0.12664    0.24171
 73 O     0.00209    0.01441    0.18493
 74 N     0.02250   -0.19666   -0.33448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254158    1.666402   23.219883    ( 0.0000,  0.0000,  0.0000)
  73 O      3.188937    2.626242   25.332262    ( 0.0000,  0.0000,  0.0000)
  74 N      3.220459    2.159872   24.245353    ( 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  09:28:47  -3.49   +inf  -460.762453    3      1      
iter:   2  09:33:06  -3.40  -2.87  -461.766316    3      1      
iter:   3  09:37:25  -3.68  -2.06  -460.755411    2      1      
iter:   4  09:41:45  -4.28  -3.12  -460.744605    3      1      
iter:   5  09:46:06  -4.89  -3.78  -460.743735    2      1      
iter:   6  09:50:25  -5.24  -4.23  -460.743433    2      1      
iter:   7  09:54:36  -5.64  -4.23  -460.743412    2      1      
iter:   8  09:58:48  -5.88  -4.40  -460.743289    2      1      
iter:   9  10:03:06  -6.28  -4.57  -460.743258    2      1      
iter:  10  10:07:26  -6.32  -4.59  -460.743560    2      1      
iter:  11  10:11:46  -6.35  -4.14  -460.743315    2      1      
iter:  12  10:16:02  -7.04  -4.78  -460.743226    2      1      
iter:  13  10:20:21  -7.27  -4.78  -460.743302    2      1      
iter:  14  10:24:27  -7.64  -4.97  -460.743260    2      1      

Converged after 14 iterations.

Dipole moment: (-56.658469, -38.706988, 0.478625) |e|*Ang

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

Kinetic:       +101.349562
Potential:     -256.309778
External:        +0.000000
XC:            -328.170840
Entropy (-ST):   -1.814386
Local:          +23.294990
--------------------------
Free energy:   -461.650453
Extrapolated:  -460.743260

Fermi level: -5.95130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15958    0.19760
  0   331     -5.93907    0.10432
  0   332     -5.91569    0.09153
  0   333     -5.89212    0.07916

  1   330     -6.08394    0.35122
  1   331     -6.01125    0.28690
  1   332     -5.96038    0.23230
  1   333     -5.94552    0.21580



Forces in eV/Ang:
  0 O    -0.00012   -0.02003    1.16736
  1 Rh    0.00007   -0.00984   -0.93670
  2 Rh    0.00007   -0.00036    1.10310
  3 O    -1.20365    0.00004   -0.63499
  4 O     1.20360    0.00005   -0.63494
  5 O     0.00020   -0.01393   -0.67606
  6 O    -0.00008   -0.02169    0.66904
  7 Rh    0.00058    0.01138   -0.04285
  8 Rh   -0.00018   -0.01512    0.42834
  9 O    -1.01352    0.00412    0.03933
 10 O     1.01369    0.00387    0.03953
 11 O    -0.00203   -0.01503   -0.32485
 12 O     0.00040    0.06075   -0.16005
 13 Rh   -0.00007   -0.07817    0.10517
 14 Rh   -0.00023   -0.00705   -0.01016
 15 O    -0.00375    0.01034    0.00727
 16 O     0.00761    0.00940    0.00223
 17 O    -0.00128    0.05674    0.07524
 18 O     0.00612   -0.00543   -0.00559
 19 Rh   -0.00197    0.00338   -0.08630
 20 Rh    0.02728   -0.10432   -0.29537
 21 O    -0.02064    0.04796    0.00182
 22 O     0.03332    0.05090    0.00553
 23 O    -0.00036    0.04041    0.11559
 24 O    -0.00001   -0.00357    1.19265
 25 Rh    0.00006   -0.00453   -0.92134
 26 Rh    0.00010   -0.00006    1.09087
 27 O    -1.23132    0.01345   -0.63798
 28 O     1.23127    0.01344   -0.63795
 29 O     0.00013    0.00442   -0.65454
 30 O    -0.00022    0.00550    0.75002
 31 Rh    0.00021   -0.00384   -0.02821
 32 Rh   -0.00008   -0.02807    0.29012
 33 O    -1.04936    0.00622    0.02780
 34 O     1.04950    0.00630    0.02795
 35 O    -0.00210   -0.01917   -0.39365
 36 O     0.00160   -0.01892    0.01533
 37 Rh    0.00318   -0.30849    0.15821
 38 Rh    0.00023    0.03156   -0.02536
 39 O    -0.00148   -0.01481    0.02718
 40 O     0.00222   -0.01554    0.02603
 41 O    -0.00446   -0.06024    0.20466
 42 O     0.00397    0.01209    0.06065
 43 Rh    0.00003   -0.25640   -0.27808
 44 Rh    0.00440    0.11120   -2.82912
 45 O     0.07892   -0.04722    0.70975
 46 O    -0.06701   -0.05098    0.71371
 47 O     0.00556   -0.00265    0.25898
 48 O    -0.00004    0.02427    1.16561
 49 Rh   -0.00001    0.01443   -0.92542
 50 Rh    0.00005    0.00039    1.10325
 51 O    -1.23092   -0.01362   -0.63725
 52 O     1.23090   -0.01363   -0.63721
 53 O     0.00002    0.00886   -0.70712
 54 O    -0.00013    0.01639    0.67137
 55 Rh    0.00030   -0.00735   -0.03266
 56 Rh    0.00017    0.04191    0.40776
 57 O    -1.06037   -0.01230    0.03830
 58 O     1.06046   -0.01213    0.03869
 59 O    -0.00203    0.03529   -0.34500
 60 O     0.00064   -0.03888   -0.15985
 61 Rh    0.00507    0.38730    0.11506
 62 Rh    0.00117   -0.01989   -0.01346
 63 O     0.00632    0.01025    0.02861
 64 O    -0.00447    0.01191    0.02838
 65 O    -0.00157    0.04689   -0.09836
 66 O     0.00652    0.02545    0.00358
 67 Rh    0.00265    0.25244   -0.17875
 68 Rh    0.00671   -0.04151    0.00943
 69 O     0.01683   -0.02490    0.67835
 70 O    -0.01432   -0.02988    0.65887
 71 O     0.00853   -0.00462    0.07937
 72 N    -0.05045    0.07743    0.08578
 73 O    -0.00945    0.02235    0.08454
 74 N     0.04118   -0.14799   -0.13727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258520    1.664930   23.222221    ( 0.0000,  0.0000,  0.0000)
  73 O      3.184661    2.636289   25.328807    ( 0.0000,  0.0000,  0.0000)
  74 N      3.218935    2.166519   24.242385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:13  -3.26   +inf  -460.745467    2      1      
iter:   2  11:26:33  -3.93  -3.36  -460.828172    3      1      
iter:   3  11:30:46  -4.31  -2.57  -460.743246    2      1      
iter:   4  11:34:59  -4.80  -4.03  -460.742436    3      1      
iter:   5  11:39:19  -5.03  -3.98  -460.742960    2      1      
iter:   6  11:43:32  -5.28  -4.09  -460.742628    2      1      
iter:   7  11:47:51  -5.70  -4.45  -460.742646    2      1      
iter:   8  11:52:01  -6.01  -4.43  -460.742645    2      1      
iter:   9  11:56:12  -6.13  -3.73  -460.742847    2      1      
iter:  10  12:00:31  -6.24  -4.26  -460.742374    2      1      
iter:  11  12:04:40  -6.23  -4.34  -460.742613    2      1      
iter:  12  12:08:57  -6.65  -4.70  -460.742556    2      1      
iter:  13  12:13:11  -7.16  -4.93  -460.742562    2      1      
iter:  14  12:17:15  -7.28  -4.98  -460.742493    2      1      
iter:  15  12:21:21  -7.51  -4.31  -460.742616    1      1      

Converged after 15 iterations.

Dipole moment: (-56.658260, -38.705540, 0.476953) |e|*Ang

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

Kinetic:       +101.422548
Potential:     -256.377431
External:        +0.000000
XC:            -328.175304
Entropy (-ST):   -1.814396
Local:          +23.294769
--------------------------
Free energy:   -461.649814
Extrapolated:  -460.742616

Fermi level: -5.95305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16141    0.19762
  0   331     -5.94081    0.10432
  0   332     -5.91739    0.09151
  0   333     -5.89397    0.07922

  1   330     -6.08560    0.35116
  1   331     -6.01301    0.28692
  1   332     -5.96235    0.23255
  1   333     -5.94724    0.21578



Forces in eV/Ang:
  0 O    -0.00012   -0.02011    1.16760
  1 Rh    0.00008   -0.00983   -0.93792
  2 Rh    0.00008   -0.00038    1.10239
  3 O    -1.20352    0.00003   -0.63505
  4 O     1.20347    0.00005   -0.63500
  5 O     0.00019   -0.01392   -0.67610
  6 O    -0.00009   -0.02176    0.66763
  7 Rh    0.00059    0.01136   -0.04453
  8 Rh   -0.00016   -0.01514    0.42686
  9 O    -1.01336    0.00411    0.03837
 10 O     1.01353    0.00385    0.03856
 11 O    -0.00205   -0.01502   -0.32636
 12 O     0.00040    0.06057   -0.16164
 13 Rh   -0.00056   -0.07897    0.10269
 14 Rh   -0.00022   -0.00677   -0.01199
 15 O    -0.00379    0.01033    0.00627
 16 O     0.00762    0.00943    0.00127
 17 O    -0.00165    0.05852    0.07431
 18 O     0.00615   -0.00520   -0.00640
 19 Rh   -0.00201    0.00317   -0.08875
 20 Rh    0.03225   -0.10842   -0.29354
 21 O    -0.02092    0.04829   -0.00045
 22 O     0.03395    0.05311    0.00591
 23 O     0.00115    0.04069    0.11499
 24 O    -0.00001   -0.00356    1.19281
 25 Rh    0.00007   -0.00457   -0.92250
 26 Rh    0.00010   -0.00006    1.09020
 27 O    -1.23119    0.01346   -0.63807
 28 O     1.23113    0.01344   -0.63804
 29 O     0.00011    0.00444   -0.65445
 30 O    -0.00021    0.00550    0.74875
 31 Rh    0.00021   -0.00381   -0.02988
 32 Rh   -0.00008   -0.02810    0.28883
 33 O    -1.04920    0.00622    0.02699
 34 O     1.04934    0.00631    0.02714
 35 O    -0.00208   -0.01917   -0.39512
 36 O     0.00169   -0.01907    0.01363
 37 Rh    0.00265   -0.30794    0.15568
 38 Rh    0.00022    0.03155   -0.02689
 39 O    -0.00160   -0.01482    0.02638
 40 O     0.00231   -0.01558    0.02528
 41 O    -0.00442   -0.06049    0.20085
 42 O     0.00400    0.01199    0.06003
 43 Rh   -0.00007   -0.25608   -0.28059
 44 Rh    0.00437    0.11292   -2.83310
 45 O     0.07798   -0.04805    0.71055
 46 O    -0.06546   -0.05357    0.71761
 47 O     0.00557   -0.00254    0.25825
 48 O    -0.00005    0.02433    1.16585
 49 Rh    0.00000    0.01447   -0.92658
 50 Rh    0.00005    0.00040    1.10251
 51 O    -1.23079   -0.01363   -0.63734
 52 O     1.23077   -0.01364   -0.63730
 53 O     0.00000    0.00882   -0.70716
 54 O    -0.00013    0.01646    0.66994
 55 Rh    0.00031   -0.00737   -0.03431
 56 Rh    0.00018    0.04200    0.40627
 57 O    -1.06019   -0.01229    0.03746
 58 O     1.06027   -0.01213    0.03788
 59 O    -0.00202    0.03528   -0.34656
 60 O     0.00071   -0.03839   -0.16155
 61 Rh    0.00502    0.38697    0.11254
 62 Rh    0.00115   -0.02015   -0.01533
 63 O     0.00627    0.01025    0.02775
 64 O    -0.00442    0.01191    0.02753
 65 O    -0.00155    0.04659   -0.10013
 66 O     0.00657    0.02528    0.00282
 67 Rh    0.00268    0.25240   -0.18074
 68 Rh    0.00680   -0.04176    0.00867
 69 O     0.01685   -0.02499    0.67769
 70 O    -0.01433   -0.02999    0.65815
 71 O     0.00858   -0.00506    0.07829
 72 N    -0.08620    0.02067   -0.05539
 73 O    -0.00506   -0.00480    0.01097
 74 N     0.05964   -0.11575    0.08287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260509    1.664935   23.224627    ( 0.0000,  0.0000,  0.0000)
  73 O      3.180531    2.647646   25.324727    ( 0.0000,  0.0000,  0.0000)
  74 N      3.219491    2.169292   24.239657    ( 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  13:25:14  -3.29   +inf  -460.793293    3      1      
iter:   2  13:29:33  -3.03  -2.67  -463.352150    3      1      
iter:   3  13:33:53  -3.35  -1.85  -460.760178    3      1      
iter:   4  13:38:11  -3.93  -3.05  -460.744078    3      1      
iter:   5  13:42:16  -4.50  -3.55  -460.742934    3      1      
iter:   6  13:46:34  -4.90  -3.80  -460.741933    3      1      
iter:   7  13:50:45  -5.22  -4.04  -460.741857    2      1      
iter:   8  13:55:00  -5.59  -3.97  -460.741565    2      1      
iter:   9  13:59:11  -5.97  -4.29  -460.741801    2      1      
iter:  10  14:03:18  -5.76  -4.09  -460.741095    2      1      
iter:  11  14:07:37  -5.93  -4.08  -460.741487    2      1      
iter:  12  14:11:52  -6.22  -4.58  -460.741379    2      1      
iter:  13  14:16:11  -6.77  -4.61  -460.741353    2      1      
iter:  14  14:20:26  -6.93  -4.38  -460.741334    2      1      
iter:  15  14:24:34  -7.03  -4.40  -460.741392    2      1      
iter:  16  14:28:48  -7.20  -4.81  -460.741276    2      1      
iter:  17  14:33:07  -7.45  -4.75  -460.741368    2      1      

Converged after 17 iterations.

Dipole moment: (-56.657740, -38.705520, 0.470839) |e|*Ang

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

Kinetic:       +101.627258
Potential:     -256.544055
External:        +0.000000
XC:            -328.212041
Entropy (-ST):   -1.814567
Local:          +23.294754
--------------------------
Free energy:   -461.648651
Extrapolated:  -460.741368

Fermi level: -5.95806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16640    0.19762
  0   331     -5.94577    0.10429
  0   332     -5.92243    0.09152
  0   333     -5.89893    0.07919

  1   330     -6.09065    0.35119
  1   331     -6.01799    0.28689
  1   332     -5.96729    0.23248
  1   333     -5.95225    0.21578



Forces in eV/Ang:
  0 O    -0.00012   -0.02006    1.16698
  1 Rh    0.00009   -0.00982   -0.93685
  2 Rh    0.00008   -0.00042    1.10377
  3 O    -1.20388    0.00003   -0.63485
  4 O     1.20382    0.00005   -0.63480
  5 O     0.00019   -0.01389   -0.67594
  6 O    -0.00009   -0.02167    0.66949
  7 Rh    0.00059    0.01134   -0.04308
  8 Rh   -0.00015   -0.01514    0.42805
  9 O    -1.01353    0.00413    0.03903
 10 O     1.01370    0.00386    0.03922
 11 O    -0.00205   -0.01496   -0.32503
 12 O     0.00044    0.06101   -0.16042
 13 Rh   -0.00089   -0.07994    0.10465
 14 Rh   -0.00024   -0.00677   -0.01078
 15 O    -0.00375    0.01033    0.00646
 16 O     0.00758    0.00948    0.00147
 17 O    -0.00289    0.06066    0.07588
 18 O     0.00598   -0.00541   -0.00616
 19 Rh   -0.00291    0.00265   -0.08768
 20 Rh    0.03941   -0.11677   -0.29575
 21 O    -0.02173    0.04975    0.00150
 22 O     0.03494    0.05377    0.00746
 23 O    -0.00017    0.04122    0.11568
 24 O    -0.00001   -0.00356    1.19224
 25 Rh    0.00008   -0.00460   -0.92146
 26 Rh    0.00009   -0.00004    1.09156
 27 O    -1.23154    0.01347   -0.63782
 28 O     1.23149    0.01345   -0.63780
 29 O     0.00011    0.00445   -0.65441
 30 O    -0.00021    0.00549    0.75056
 31 Rh    0.00022   -0.00380   -0.02834
 32 Rh   -0.00008   -0.02812    0.29007
 33 O    -1.04936    0.00627    0.02752
 34 O     1.04949    0.00637    0.02767
 35 O    -0.00207   -0.01918   -0.39372
 36 O     0.00177   -0.01890    0.01438
 37 Rh    0.00234   -0.30755    0.15787
 38 Rh    0.00021    0.03161   -0.02587
 39 O    -0.00151   -0.01478    0.02653
 40 O     0.00222   -0.01559    0.02544
 41 O    -0.00451   -0.06074    0.20281
 42 O     0.00411    0.01204    0.06015
 43 Rh   -0.00078   -0.25512   -0.27932
 44 Rh    0.00432    0.11473   -2.83014
 45 O     0.07747   -0.04913    0.71322
 46 O    -0.06477   -0.05403    0.72037
 47 O     0.00538   -0.00293    0.25817
 48 O    -0.00005    0.02428    1.16523
 49 Rh    0.00001    0.01450   -0.92552
 50 Rh    0.00005    0.00042    1.10391
 51 O    -1.23115   -0.01364   -0.63711
 52 O     1.23112   -0.01365   -0.63707
 53 O     0.00000    0.00874   -0.70701
 54 O    -0.00013    0.01637    0.67178
 55 Rh    0.00032   -0.00736   -0.03276
 56 Rh    0.00019    0.04207    0.40746
 57 O    -1.06033   -0.01236    0.03800
 58 O     1.06040   -0.01219    0.03844
 59 O    -0.00201    0.03522   -0.34514
 60 O     0.00078   -0.03852   -0.16061
 61 Rh    0.00498    0.38694    0.11452
 62 Rh    0.00113   -0.02016   -0.01409
 63 O     0.00635    0.01018    0.02784
 64 O    -0.00450    0.01183    0.02762
 65 O    -0.00163    0.04686   -0.09938
 66 O     0.00668    0.02540    0.00295
 67 Rh    0.00267    0.25211   -0.17832
 68 Rh    0.00685   -0.04283    0.00940
 69 O     0.01665   -0.02501    0.67864
 70 O    -0.01411   -0.03000    0.65910
 71 O     0.00836   -0.00509    0.07858
 72 N    -0.06416   -0.14965   -0.41023
 73 O     0.00048   -0.08063   -0.14348
 74 N     0.01101    0.16144    0.57642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.262758    1.664425   23.226340    ( 0.0000,  0.0000,  0.0000)
  73 O      3.176414    2.658751   25.320551    ( 0.0000,  0.0000,  0.0000)
  74 N      3.219639    2.173210   24.237761    ( 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  15:32:41  -3.32   +inf  -460.739980    3      1      
iter:   2  15:36:54  -4.13  -3.60  -460.750705    3      1      
iter:   3  15:41:11  -4.55  -3.05  -460.744137    3      1      
iter:   4  15:45:28  -4.96  -3.39  -460.740176    3      1      
iter:   5  15:49:41  -5.24  -4.12  -460.740399    2      1      
iter:   6  15:54:00  -5.37  -4.15  -460.740246    2      1      
iter:   7  15:58:19  -5.70  -4.35  -460.740164    2      1      
iter:   8  16:02:35  -5.91  -4.46  -460.740233    2      1      
iter:   9  16:06:55  -6.31  -4.23  -460.740674    2      1      
iter:  10  16:11:06  -6.11  -3.79  -460.739764    2      1      
iter:  11  16:15:16  -6.31  -4.14  -460.740093    2      1      
iter:  12  16:19:28  -6.78  -4.64  -460.740060    2      1      
iter:  13  16:23:42  -7.20  -4.86  -460.740050    2      1      
iter:  14  16:27:49  -7.48  -4.82  -460.740083    2      1      

Converged after 14 iterations.

Dipole moment: (-56.657284, -38.704484, 0.468034) |e|*Ang

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

Kinetic:       +101.738264
Potential:     -256.642502
External:        +0.000000
XC:            -328.223515
Entropy (-ST):   -1.814661
Local:          +23.295001
--------------------------
Free energy:   -461.647413
Extrapolated:  -460.740083

Fermi level: -5.96030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16863    0.19762
  0   331     -5.94797    0.10427
  0   332     -5.92469    0.09154
  0   333     -5.90112    0.07916

  1   330     -6.09290    0.35119
  1   331     -6.02022    0.28688
  1   332     -5.96949    0.23243
  1   333     -5.95449    0.21578



Forces in eV/Ang:
  0 O    -0.00012   -0.02010    1.16774
  1 Rh    0.00009   -0.00981   -0.93659
  2 Rh    0.00008   -0.00040    1.10378
  3 O    -1.20378    0.00003   -0.63490
  4 O     1.20372    0.00005   -0.63485
  5 O     0.00018   -0.01393   -0.67613
  6 O    -0.00010   -0.02172    0.66929
  7 Rh    0.00060    0.01133   -0.04283
  8 Rh   -0.00014   -0.01510    0.42836
  9 O    -1.01359    0.00412    0.03923
 10 O     1.01376    0.00385    0.03942
 11 O    -0.00206   -0.01502   -0.32523
 12 O     0.00044    0.06126   -0.16036
 13 Rh   -0.00122   -0.08087    0.10455
 14 Rh   -0.00023   -0.00665   -0.01038
 15 O    -0.00371    0.01030    0.00719
 16 O     0.00754    0.00948    0.00223
 17 O    -0.00328    0.06203    0.07652
 18 O     0.00596   -0.00546   -0.00650
 19 Rh   -0.00292    0.00223   -0.08623
 20 Rh    0.04342   -0.12124   -0.29823
 21 O    -0.02219    0.05006    0.00093
 22 O     0.03554    0.05503    0.00865
 23 O     0.00085    0.04082    0.11497
 24 O    -0.00001   -0.00356    1.19299
 25 Rh    0.00008   -0.00459   -0.92119
 26 Rh    0.00009   -0.00004    1.09155
 27 O    -1.23145    0.01345   -0.63790
 28 O     1.23140    0.01343   -0.63788
 29 O     0.00010    0.00448   -0.65458
 30 O    -0.00020    0.00547    0.75034
 31 Rh    0.00022   -0.00378   -0.02814
 32 Rh   -0.00009   -0.02818    0.29040
 33 O    -1.04945    0.00620    0.02777
 34 O     1.04959    0.00632    0.02791
 35 O    -0.00206   -0.01918   -0.39390
 36 O     0.00183   -0.01896    0.01403
 37 Rh    0.00201   -0.30713    0.15838
 38 Rh    0.00020    0.03158   -0.02538
 39 O    -0.00150   -0.01484    0.02717
 40 O     0.00220   -0.01567    0.02611
 41 O    -0.00450   -0.06092    0.20652
 42 O     0.00414    0.01197    0.05992
 43 Rh   -0.00073   -0.25457   -0.27944
 44 Rh    0.00427    0.11568   -2.83000
 45 O     0.07708   -0.04937    0.71185
 46 O    -0.06412   -0.05517    0.72096
 47 O     0.00531   -0.00252    0.25679
 48 O    -0.00005    0.02431    1.16599
 49 Rh    0.00001    0.01448   -0.92523
 50 Rh    0.00005    0.00041    1.10390
 51 O    -1.23106   -0.01362   -0.63718
 52 O     1.23104   -0.01362   -0.63714
 53 O    -0.00001    0.00875   -0.70719
 54 O    -0.00013    0.01645    0.67159
 55 Rh    0.00033   -0.00739   -0.03254
 56 Rh    0.00020    0.04213    0.40774
 57 O    -1.06040   -0.01228    0.03822
 58 O     1.06046   -0.01212    0.03867
 59 O    -0.00200    0.03527   -0.34535
 60 O     0.00083   -0.03856   -0.16075
 61 Rh    0.00495    0.38681    0.11506
 62 Rh    0.00112   -0.02023   -0.01373
 63 O     0.00641    0.01025    0.02841
 64 O    -0.00456    0.01190    0.02819
 65 O    -0.00163    0.04696   -0.09844
 66 O     0.00672    0.02549    0.00269
 67 Rh    0.00271    0.25201   -0.17739
 68 Rh    0.00689   -0.04303    0.01028
 69 O     0.01662   -0.02514    0.67780
 70 O    -0.01407   -0.03012    0.65827
 71 O     0.00837   -0.00507    0.07739
 72 N    -0.06724   -0.20414   -0.51402
 73 O     0.02805   -0.10830   -0.19509
 74 N    -0.01714    0.22059    0.74302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263460    1.664985   23.226840    ( 0.0000,  0.0000,  0.0000)
  73 O      3.172306    2.670845   25.315618    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221076    2.174873   24.237540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:58  -3.30   +inf  -460.772170    2      1      
iter:   2  17:34:03  -3.30  -2.81  -462.107406    3      1      
iter:   3  17:38:14  -3.60  -1.98  -460.743159    3      1      
iter:   4  17:42:27  -4.35  -3.55  -460.740272    3      1      
iter:   5  17:46:36  -4.87  -3.87  -460.740629    3      1      
iter:   6  17:50:50  -5.30  -4.02  -460.740171    2      1      
iter:   7  17:54:56  -5.55  -4.29  -460.739695    2      1      
iter:   8  17:59:04  -5.55  -4.31  -460.739686    2      1      
iter:   9  18:03:18  -5.96  -4.24  -460.739533    2      1      
iter:  10  18:07:24  -6.04  -3.81  -460.739609    2      1      
iter:  11  18:11:29  -6.37  -4.45  -460.739676    2      1      
iter:  12  18:15:39  -6.86  -4.81  -460.739638    2      1      
iter:  13  18:19:49  -7.25  -4.85  -460.739706    2      1      
iter:  14  18:24:04  -7.76  -4.89  -460.739679    2      1      

Converged after 14 iterations.

Dipole moment: (-56.656648, -38.703771, 0.467534) |e|*Ang

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

Kinetic:       +101.726949
Potential:     -256.633206
External:        +0.000000
XC:            -328.220923
Entropy (-ST):   -1.814706
Local:          +23.294854
--------------------------
Free energy:   -461.647032
Extrapolated:  -460.739679

Fermi level: -5.96117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16952    0.19762
  0   331     -5.94887    0.10429
  0   332     -5.92552    0.09151
  0   333     -5.90225    0.07929

  1   330     -6.09369    0.35113
  1   331     -6.02114    0.28692
  1   332     -5.97054    0.23262
  1   333     -5.95539    0.21580



Forces in eV/Ang:
  0 O    -0.00012   -0.02004    1.16746
  1 Rh    0.00010   -0.00982   -0.93772
  2 Rh    0.00008   -0.00035    1.10229
  3 O    -1.20351    0.00003   -0.63508
  4 O     1.20345    0.00004   -0.63503
  5 O     0.00018   -0.01393   -0.67629
  6 O    -0.00010   -0.02172    0.66870
  7 Rh    0.00061    0.01132   -0.04369
  8 Rh   -0.00013   -0.01513    0.42764
  9 O    -1.01336    0.00413    0.03904
 10 O     1.01353    0.00385    0.03923
 11 O    -0.00206   -0.01503   -0.32590
 12 O     0.00045    0.06064   -0.16127
 13 Rh   -0.00141   -0.08171    0.10310
 14 Rh   -0.00025   -0.00685   -0.01139
 15 O    -0.00381    0.01029    0.00707
 16 O     0.00763    0.00951    0.00211
 17 O    -0.00380    0.06313    0.07653
 18 O     0.00593   -0.00557   -0.00625
 19 Rh   -0.00329    0.00215   -0.08548
 20 Rh    0.04780   -0.12628   -0.30256
 21 O    -0.02313    0.05094    0.00112
 22 O     0.03639    0.05557    0.00883
 23 O     0.00057    0.04027    0.11700
 24 O    -0.00001   -0.00356    1.19276
 25 Rh    0.00009   -0.00450   -0.92237
 26 Rh    0.00009   -0.00003    1.09005
 27 O    -1.23118    0.01348   -0.63804
 28 O     1.23113    0.01346   -0.63802
 29 O     0.00010    0.00450   -0.65463
 30 O    -0.00020    0.00549    0.74965
 31 Rh    0.00022   -0.00376   -0.02918
 32 Rh   -0.00009   -0.02817    0.28949
 33 O    -1.04923    0.00626    0.02756
 34 O     1.04936    0.00638    0.02769
 35 O    -0.00206   -0.01917   -0.39456
 36 O     0.00188   -0.01912    0.01330
 37 Rh    0.00186   -0.30710    0.15655
 38 Rh    0.00017    0.03160   -0.02653
 39 O    -0.00164   -0.01482    0.02725
 40 O     0.00234   -0.01569    0.02620
 41 O    -0.00458   -0.06108    0.19965
 42 O     0.00417    0.01209    0.06017
 43 Rh   -0.00094   -0.25497   -0.27990
 44 Rh    0.00431    0.11609   -2.83341
 45 O     0.07724   -0.05021    0.71219
 46 O    -0.06432   -0.05589    0.72165
 47 O     0.00512   -0.00239    0.25807
 48 O    -0.00005    0.02426    1.16572
 49 Rh    0.00002    0.01441   -0.92638
 50 Rh    0.00005    0.00035    1.10242
 51 O    -1.23079   -0.01364   -0.63733
 52 O     1.23076   -0.01364   -0.63729
 53 O    -0.00001    0.00872   -0.70732
 54 O    -0.00013    0.01643    0.67101
 55 Rh    0.00034   -0.00738   -0.03359
 56 Rh    0.00020    0.04216    0.40699
 57 O    -1.06016   -0.01235    0.03800
 58 O     1.06021   -0.01219    0.03845
 59 O    -0.00200    0.03529   -0.34607
 60 O     0.00086   -0.03770   -0.16150
 61 Rh    0.00494    0.38717    0.11327
 62 Rh    0.00109   -0.02003   -0.01464
 63 O     0.00633    0.01023    0.02846
 64 O    -0.00449    0.01188    0.02823
 65 O    -0.00165    0.04687   -0.09917
 66 O     0.00677    0.02555    0.00302
 67 Rh    0.00269    0.25255   -0.17835
 68 Rh    0.00697   -0.04183    0.01162
 69 O     0.01681   -0.02456    0.67732
 70 O    -0.01427   -0.02952    0.65776
 71 O     0.00830   -0.00461    0.07896
 72 N    -0.05051   -0.23577   -0.49645
 73 O     0.05270   -0.14358   -0.18612
 74 N    -0.06559    0.25800    0.73522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263735    1.664689   23.227308    ( 0.0000,  0.0000,  0.0000)
  73 O      3.169257    2.682519   25.310528    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221512    2.177333   24.237651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:10:21  -3.37   +inf  -460.740627    3      1      
iter:   2  19:14:36  -4.09  -3.48  -460.789318    3      1      
iter:   3  19:18:46  -4.47  -2.72  -460.739216    2      1      
iter:   4  19:22:59  -4.95  -3.90  -460.739918    2      1      
iter:   5  19:27:03  -5.30  -4.16  -460.739546    2      1      
iter:   6  19:31:13  -5.42  -4.25  -460.739603    2      1      
iter:   7  19:35:27  -5.55  -4.44  -460.739537    2      1      
iter:   8  19:39:38  -5.81  -4.49  -460.739938    2      1      
iter:   9  19:43:40  -6.28  -4.03  -460.739493    2      1      
iter:  10  19:47:54  -6.26  -3.99  -460.739691    2      1      
iter:  11  19:52:00  -6.74  -4.48  -460.739440    2      1      
iter:  12  19:55:57  -6.78  -4.55  -460.739621    2      1      
iter:  13  20:00:02  -7.21  -4.86  -460.739593    2      1      
iter:  14  20:04:18  -7.67  -4.80  -460.739601    2      1      

Converged after 14 iterations.

Dipole moment: (-56.656532, -38.702930, 0.469218) |e|*Ang

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

Kinetic:       +101.650529
Potential:     -256.570184
External:        +0.000000
XC:            -328.207319
Entropy (-ST):   -1.814673
Local:          +23.294710
--------------------------
Free energy:   -461.646937
Extrapolated:  -460.739601

Fermi level: -5.95989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16830    0.19763
  0   331     -5.94759    0.10429
  0   332     -5.92423    0.09151
  0   333     -5.90106    0.07934

  1   330     -6.09240    0.35113
  1   331     -6.01984    0.28691
  1   332     -5.96927    0.23263
  1   333     -5.95408    0.21577



Forces in eV/Ang:
  0 O    -0.00012   -0.02027    1.16743
  1 Rh    0.00010   -0.00992   -0.93798
  2 Rh    0.00008   -0.00073    1.10214
  3 O    -1.20355    0.00000   -0.63482
  4 O     1.20349    0.00002   -0.63477
  5 O     0.00018   -0.01406   -0.67557
  6 O    -0.00010   -0.02191    0.66844
  7 Rh    0.00061    0.01119   -0.04302
  8 Rh   -0.00013   -0.01567    0.42807
  9 O    -1.01348    0.00410    0.03926
 10 O     1.01365    0.00382    0.03945
 11 O    -0.00207   -0.01525   -0.32498
 12 O     0.00045    0.06070   -0.16058
 13 Rh   -0.00153   -0.08242    0.10356
 14 Rh   -0.00025   -0.00701   -0.01149
 15 O    -0.00378    0.01024    0.00693
 16 O     0.00759    0.00948    0.00199
 17 O    -0.00409    0.06417    0.07637
 18 O     0.00588   -0.00533   -0.00651
 19 Rh   -0.00346    0.00220   -0.08572
 20 Rh    0.04962   -0.12684   -0.30455
 21 O    -0.02329    0.05138    0.00017
 22 O     0.03651    0.05587    0.00806
 23 O     0.00059    0.04093    0.11623
 24 O    -0.00001   -0.00353    1.19252
 25 Rh    0.00009   -0.00490   -0.92258
 26 Rh    0.00009    0.00005    1.08977
 27 O    -1.23122    0.01338   -0.63797
 28 O     1.23117    0.01336   -0.63795
 29 O     0.00010    0.00454   -0.65394
 30 O    -0.00020    0.00554    0.74970
 31 Rh    0.00022   -0.00415   -0.02831
 32 Rh   -0.00010   -0.02805    0.29012
 33 O    -1.04935    0.00615    0.02778
 34 O     1.04949    0.00627    0.02791
 35 O    -0.00206   -0.01910   -0.39373
 36 O     0.00191   -0.01901    0.01379
 37 Rh    0.00176   -0.30702    0.15768
 38 Rh    0.00017    0.03174   -0.02616
 39 O    -0.00157   -0.01486    0.02713
 40 O     0.00226   -0.01575    0.02610
 41 O    -0.00458   -0.06105    0.20147
 42 O     0.00420    0.01209    0.05998
 43 Rh   -0.00108   -0.25512   -0.27843
 44 Rh    0.00433    0.11474   -2.82891
 45 O     0.07646   -0.05084    0.71433
 46 O    -0.06356   -0.05638    0.72394
 47 O     0.00511   -0.00263    0.25754
 48 O    -0.00005    0.02446    1.16574
 49 Rh    0.00002    0.01490   -0.92656
 50 Rh    0.00005    0.00065    1.10231
 51 O    -1.23084   -0.01353   -0.63722
 52 O     1.23081   -0.01353   -0.63718
 53 O    -0.00001    0.00881   -0.70665
 54 O    -0.00013    0.01655    0.67067
 55 Rh    0.00034   -0.00687   -0.03274
 56 Rh    0.00020    0.04262    0.40737
 57 O    -1.06025   -0.01221    0.03820
 58 O     1.06030   -0.01205    0.03866
 59 O    -0.00200    0.03544   -0.34519
 60 O     0.00087   -0.03779   -0.16101
 61 Rh    0.00494    0.38727    0.11423
 62 Rh    0.00108   -0.01997   -0.01474
 63 O     0.00646    0.01032    0.02826
 64 O    -0.00462    0.01196    0.02804
 65 O    -0.00165    0.04682   -0.09909
 66 O     0.00679    0.02531    0.00283
 67 Rh    0.00270    0.25259   -0.17844
 68 Rh    0.00700   -0.04172    0.01225
 69 O     0.01680   -0.02474    0.67749
 70 O    -0.01426   -0.02971    0.65795
 71 O     0.00829   -0.00498    0.07776
 72 N    -0.04280   -0.18823   -0.37823
 73 O     0.05529   -0.16240   -0.09457
 74 N    -0.08097    0.21262    0.55820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.264134    1.664531   23.227821    ( 0.0000,  0.0000,  0.0000)
  73 O      3.166091    2.694062   25.305550    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221954    2.179846   24.237603    ( 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  20:50:46  -3.39   +inf  -460.747192    3      1      
iter:   2  20:54:50  -3.65  -3.03  -461.254471    2      1      
iter:   3  20:58:59  -3.96  -2.21  -460.740081    3      1      
iter:   4  21:03:14  -4.67  -3.89  -460.738966    3      1      
iter:   5  21:07:20  -5.12  -4.12  -460.739077    2      1      
iter:   6  21:11:33  -5.44  -4.26  -460.738815    2      1      
iter:   7  21:15:40  -5.51  -4.23  -460.738652    3      1      
iter:   8  21:19:48  -5.51  -4.36  -460.738625    2      1      
iter:   9  21:24:02  -5.93  -4.36  -460.738874    2      1      
iter:  10  21:28:13  -6.54  -4.67  -460.738759    2      1      
iter:  11  21:32:21  -6.95  -4.81  -460.738912    2      1      
iter:  12  21:36:35  -7.12  -4.44  -460.738874    2      1      
iter:  13  21:40:39  -7.34  -4.64  -460.738804    2      1      
iter:  14  21:44:48  -7.54  -4.73  -460.738782    2      1      

Converged after 14 iterations.

Dipole moment: (-56.656180, -38.702557, 0.470594) |e|*Ang

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

Kinetic:       +101.601348
Potential:     -256.530683
External:        +0.000000
XC:            -328.195924
Entropy (-ST):   -1.814791
Local:          +23.293872
--------------------------
Free energy:   -461.646178
Extrapolated:  -460.738782

Fermi level: -5.95836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16670    0.19762
  0   331     -5.94603    0.10427
  0   332     -5.92273    0.09152
  0   333     -5.89950    0.07932

  1   330     -6.09088    0.35113
  1   331     -6.01832    0.28691
  1   332     -5.96760    0.23248
  1   333     -5.95259    0.21581



Forces in eV/Ang:
  0 O    -0.00012   -0.01999    1.16755
  1 Rh    0.00010   -0.00982   -0.93708
  2 Rh    0.00008   -0.00032    1.10289
  3 O    -1.20369    0.00003   -0.63481
  4 O     1.20364    0.00005   -0.63476
  5 O     0.00018   -0.01383   -0.67587
  6 O    -0.00010   -0.02160    0.66913
  7 Rh    0.00061    0.01131   -0.04253
  8 Rh   -0.00013   -0.01494    0.42852
  9 O    -1.01358    0.00413    0.03916
 10 O     1.01375    0.00384    0.03935
 11 O    -0.00207   -0.01489   -0.32493
 12 O     0.00046    0.06150   -0.16015
 13 Rh   -0.00167   -0.08275    0.10510
 14 Rh   -0.00025   -0.00647   -0.01040
 15 O    -0.00367    0.01029    0.00736
 16 O     0.00749    0.00954    0.00242
 17 O    -0.00440    0.06539    0.07728
 18 O     0.00585   -0.00543   -0.00614
 19 Rh   -0.00355    0.00228   -0.08539
 20 Rh    0.05161   -0.12891   -0.30787
 21 O    -0.02324    0.05154   -0.00064
 22 O     0.03647    0.05607    0.00761
 23 O     0.00084    0.04180    0.11490
 24 O    -0.00001   -0.00356    1.19291
 25 Rh    0.00009   -0.00448   -0.92172
 26 Rh    0.00009   -0.00001    1.09072
 27 O    -1.23135    0.01353   -0.63778
 28 O     1.23130    0.01351   -0.63776
 29 O     0.00010    0.00452   -0.65433
 30 O    -0.00020    0.00548    0.75010
 31 Rh    0.00022   -0.00357   -0.02778
 32 Rh   -0.00010   -0.02819    0.29061
 33 O    -1.04946    0.00632    0.02778
 34 O     1.04960    0.00644    0.02791
 35 O    -0.00205   -0.01916   -0.39357
 36 O     0.00194   -0.01895    0.01372
 37 Rh    0.00163   -0.30655    0.15962
 38 Rh    0.00016    0.03166   -0.02548
 39 O    -0.00156   -0.01477    0.02737
 40 O     0.00226   -0.01567    0.02635
 41 O    -0.00457   -0.06113    0.20621
 42 O     0.00423    0.01202    0.06026
 43 Rh   -0.00101   -0.25470   -0.27732
 44 Rh    0.00420    0.11434   -2.82541
 45 O     0.07602   -0.05060    0.71401
 46 O    -0.06315   -0.05614    0.72407
 47 O     0.00515   -0.00280    0.25736
 48 O    -0.00005    0.02420    1.16580
 49 Rh    0.00002    0.01440   -0.92571
 50 Rh    0.00005    0.00030    1.10302
 51 O    -1.23097   -0.01370   -0.63706
 52 O     1.23095   -0.01370   -0.63702
 53 O    -0.00002    0.00858   -0.70699
 54 O    -0.00013    0.01632    0.67138
 55 Rh    0.00034   -0.00757   -0.03219
 56 Rh    0.00021    0.04207    0.40785
 57 O    -1.06035   -0.01241    0.03817
 58 O     1.06040   -0.01225    0.03863
 59 O    -0.00200    0.03513   -0.34507
 60 O     0.00089   -0.03840   -0.16090
 61 Rh    0.00493    0.38669    0.11584
 62 Rh    0.00108   -0.02042   -0.01370
 63 O     0.00646    0.01017    0.02845
 64 O    -0.00463    0.01182    0.02822
 65 O    -0.00165    0.04694   -0.09790
 66 O     0.00681    0.02547    0.00318
 67 Rh    0.00277    0.25208   -0.17686
 68 Rh    0.00701   -0.04232    0.01178
 69 O     0.01671   -0.02512    0.67745
 70 O    -0.01419   -0.03012    0.65796
 71 O     0.00828   -0.00561    0.07711
 72 N    -0.03692   -0.15913   -0.29828
 73 O     0.04755   -0.17013   -0.08056
 74 N    -0.10043    0.21540    0.42842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263813    1.664682   23.227910    ( 0.0000,  0.0000,  0.0000)
  73 O      3.162868    2.705759   25.299946    ( 0.0000,  0.0000,  0.0000)
  74 N      3.222516    2.182154   24.237891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:12  -3.38   +inf  -460.748847    3      1      
iter:   2  22:35:22  -3.73  -3.07  -461.119186    2      1      
iter:   3  22:39:37  -3.99  -2.25  -460.738134    2      1      
iter:   4  22:43:50  -4.67  -3.70  -460.738423    3      1      
iter:   5  22:47:58  -5.16  -4.02  -460.737783    2      1      
iter:   6  22:52:13  -5.47  -4.29  -460.737704    2      1      
iter:   7  22:56:21  -5.55  -4.25  -460.737473    2      1      
iter:   8  23:00:28  -5.67  -4.31  -460.737553    2      1      
iter:   9  23:04:36  -5.90  -4.30  -460.737926    2      1      
iter:  10  23:08:45  -6.58  -4.23  -460.737562    2      1      
iter:  11  23:13:00  -6.55  -4.41  -460.737735    2      1      
iter:  12  23:17:08  -6.98  -4.61  -460.737682    2      1      
iter:  13  23:21:13  -7.39  -4.74  -460.737666    2      1      
iter:  14  23:25:27  -7.45  -5.04  -460.737629    2      1      

Converged after 14 iterations.

Dipole moment: (-56.655797, -38.702185, 0.473756) |e|*Ang

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

Kinetic:       +101.536722
Potential:     -256.475419
External:        +0.000000
XC:            -328.185512
Entropy (-ST):   -1.814897
Local:          +23.294028
--------------------------
Free energy:   -461.645077
Extrapolated:  -460.737629

Fermi level: -5.95588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16420    0.19761
  0   331     -5.94357    0.10428
  0   332     -5.92022    0.09150
  0   333     -5.89727    0.07945

  1   330     -6.08832    0.35107
  1   331     -6.01587    0.28695
  1   332     -5.96529    0.23266
  1   333     -5.95013    0.21583



Forces in eV/Ang:
  0 O    -0.00012   -0.02004    1.16748
  1 Rh    0.00010   -0.00968   -0.93803
  2 Rh    0.00008   -0.00033    1.10234
  3 O    -1.20355    0.00005   -0.63499
  4 O     1.20349    0.00007   -0.63495
  5 O     0.00018   -0.01393   -0.67587
  6 O    -0.00010   -0.02168    0.66816
  7 Rh    0.00061    0.01142   -0.04387
  8 Rh   -0.00013   -0.01517    0.42725
  9 O    -1.01343    0.00414    0.03890
 10 O     1.01360    0.00385    0.03908
 11 O    -0.00208   -0.01513   -0.32586
 12 O     0.00045    0.06081   -0.16133
 13 Rh   -0.00175   -0.08334    0.10352
 14 Rh   -0.00025   -0.00707   -0.01143
 15 O    -0.00388    0.01028    0.00719
 16 O     0.00770    0.00954    0.00226
 17 O    -0.00465    0.06610    0.07721
 18 O     0.00584   -0.00555   -0.00648
 19 Rh   -0.00362    0.00249   -0.08519
 20 Rh    0.05316   -0.13212   -0.31032
 21 O    -0.02378    0.05200   -0.00144
 22 O     0.03685    0.05631    0.00679
 23 O     0.00096    0.04175    0.11471
 24 O    -0.00001   -0.00360    1.19271
 25 Rh    0.00009   -0.00463   -0.92277
 26 Rh    0.00009   -0.00011    1.09003
 27 O    -1.23121    0.01344   -0.63797
 28 O     1.23116    0.01342   -0.63796
 29 O     0.00010    0.00451   -0.65426
 30 O    -0.00020    0.00544    0.74914
 31 Rh    0.00022   -0.00395   -0.02943
 32 Rh   -0.00011   -0.02834    0.28918
 33 O    -1.04935    0.00617    0.02736
 34 O     1.04950    0.00630    0.02750
 35 O    -0.00205   -0.01919   -0.39472
 36 O     0.00196   -0.01922    0.01276
 37 Rh    0.00158   -0.30695    0.15733
 38 Rh    0.00015    0.03164   -0.02639
 39 O    -0.00185   -0.01495    0.02723
 40 O     0.00255   -0.01587    0.02621
 41 O    -0.00458   -0.06114    0.19994
 42 O     0.00424    0.01222    0.05970
 43 Rh   -0.00103   -0.25594   -0.27703
 44 Rh    0.00421    0.11436   -2.82705
 45 O     0.07609   -0.05139    0.71536
 46 O    -0.06340   -0.05678    0.72550
 47 O     0.00517   -0.00276    0.25839
 48 O    -0.00005    0.02431    1.16568
 49 Rh    0.00002    0.01441   -0.92671
 50 Rh    0.00005    0.00041    1.10244
 51 O    -1.23083   -0.01363   -0.63730
 52 O     1.23080   -0.01364   -0.63726
 53 O    -0.00002    0.00868   -0.70689
 54 O    -0.00013    0.01643    0.67056
 55 Rh    0.00034   -0.00730   -0.03377
 56 Rh    0.00021    0.04248    0.40664
 57 O    -1.06021   -0.01228    0.03777
 58 O     1.06026   -0.01213    0.03825
 59 O    -0.00200    0.03540   -0.34603
 60 O     0.00090   -0.03729   -0.16180
 61 Rh    0.00493    0.38739    0.11368
 62 Rh    0.00107   -0.01978   -0.01454
 63 O     0.00626    0.01034    0.02834
 64 O    -0.00443    0.01198    0.02812
 65 O    -0.00165    0.04712   -0.09876
 66 O     0.00681    0.02542    0.00285
 67 Rh    0.00278    0.25308   -0.17718
 68 Rh    0.00705   -0.04136    0.01172
 69 O     0.01710   -0.02464    0.67776
 70 O    -0.01459   -0.02963    0.65828
 71 O     0.00828   -0.00557    0.07731
 72 N    -0.02667   -0.12043   -0.16662
 73 O     0.03425   -0.15207   -0.00562
 74 N    -0.11604    0.18482    0.20867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263040    1.664365   23.227771    ( 0.0000,  0.0000,  0.0000)
  73 O      3.159934    2.717253   25.294446    ( 0.0000,  0.0000,  0.0000)
  74 N      3.222439    2.185343   24.237849    ( 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  00:12:01  -3.38   +inf  -460.744020    3      1      
iter:   2  00:16:15  -3.87  -3.17  -460.936139    3      1      
iter:   3  00:20:14  -4.17  -2.41  -460.737482    3      1      
iter:   4  00:24:22  -4.70  -3.28  -460.737204    3      1      
iter:   5  00:28:35  -5.18  -4.06  -460.736779    2      1      
iter:   6  00:32:45  -5.39  -4.08  -460.736527    2      1      
iter:   7  00:36:59  -5.58  -4.26  -460.736529    2      1      
iter:   8  00:41:12  -5.82  -4.29  -460.736694    2      1      
iter:   9  00:45:26  -6.10  -4.01  -460.736576    2      1      
iter:  10  00:49:34  -6.35  -4.39  -460.736729    2      1      
iter:  11  00:53:44  -6.90  -4.61  -460.736523    2      1      
iter:  12  00:57:58  -6.61  -4.34  -460.736788    2      1      
iter:  13  01:02:00  -6.88  -4.44  -460.736695    2      1      
iter:  14  01:06:04  -7.31  -4.73  -460.736692    2      1      
iter:  15  01:10:13  -7.53  -4.85  -460.736679    2      1      

Converged after 15 iterations.

Dipole moment: (-56.655925, -38.700610, 0.476528) |e|*Ang

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

Kinetic:       +101.391811
Potential:     -256.355134
External:        +0.000000
XC:            -328.159140
Entropy (-ST):   -1.814825
Local:          +23.293197
--------------------------
Free energy:   -461.644091
Extrapolated:  -460.736679

Fermi level: -5.95403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16241    0.19763
  0   331     -5.94174    0.10429
  0   332     -5.91831    0.09148
  0   333     -5.89565    0.07957

  1   330     -6.08639    0.35101
  1   331     -6.01405    0.28698
  1   332     -5.96360    0.23286
  1   333     -5.94825    0.21581



Forces in eV/Ang:
  0 O    -0.00012   -0.02019    1.16715
  1 Rh    0.00010   -0.00991   -0.93885
  2 Rh    0.00008   -0.00063    1.10110
  3 O    -1.20341   -0.00003   -0.63487
  4 O     1.20336   -0.00001   -0.63483
  5 O     0.00019   -0.01405   -0.67521
  6 O    -0.00010   -0.02188    0.66727
  7 Rh    0.00061    0.01113   -0.04423
  8 Rh   -0.00013   -0.01557    0.42682
  9 O    -1.01330    0.00404    0.03861
 10 O     1.01347    0.00376    0.03879
 11 O    -0.00208   -0.01524   -0.32571
 12 O     0.00045    0.06042   -0.16128
 13 Rh   -0.00176   -0.08387    0.10299
 14 Rh   -0.00025   -0.00712   -0.01227
 15 O    -0.00393    0.01020    0.00668
 16 O     0.00775    0.00947    0.00173
 17 O    -0.00458    0.06706    0.07579
 18 O     0.00584   -0.00536   -0.00632
 19 Rh   -0.00379    0.00256   -0.08567
 20 Rh    0.05386   -0.13350   -0.31158
 21 O    -0.02402    0.05262   -0.00194
 22 O     0.03692    0.05644    0.00581
 23 O     0.00064    0.04176    0.11520
 24 O    -0.00002   -0.00351    1.19232
 25 Rh    0.00009   -0.00476   -0.92352
 26 Rh    0.00009    0.00007    1.08876
 27 O    -1.23110    0.01343   -0.63799
 28 O     1.23105    0.01341   -0.63798
 29 O     0.00010    0.00463   -0.65360
 30 O    -0.00020    0.00561    0.74838
 31 Rh    0.00022   -0.00401   -0.02965
 32 Rh   -0.00011   -0.02805    0.28890
 33 O    -1.04921    0.00621    0.02715
 34 O     1.04936    0.00635    0.02728
 35 O    -0.00206   -0.01903   -0.39459
 36 O     0.00196   -0.01907    0.01279
 37 Rh    0.00158   -0.30698    0.15704
 38 Rh    0.00015    0.03183   -0.02701
 39 O    -0.00184   -0.01485    0.02694
 40 O     0.00254   -0.01577    0.02591
 41 O    -0.00465   -0.06118    0.19632
 42 O     0.00425    0.01206    0.06010
 43 Rh   -0.00126   -0.25621   -0.27747
 44 Rh    0.00440    0.11402   -2.82805
 45 O     0.07565   -0.05229    0.71725
 46 O    -0.06309   -0.05727    0.72672
 47 O     0.00504   -0.00287    0.25859
 48 O    -0.00005    0.02436    1.16550
 49 Rh    0.00002    0.01478   -0.92745
 50 Rh    0.00005    0.00052    1.10129
 51 O    -1.23070   -0.01353   -0.63723
 52 O     1.23068   -0.01353   -0.63719
 53 O    -0.00001    0.00869   -0.70628
 54 O    -0.00013    0.01646    0.66952
 55 Rh    0.00034   -0.00696   -0.03400
 56 Rh    0.00021    0.04261    0.40617
 57 O    -1.06005   -0.01223    0.03753
 58 O     1.06009   -0.01207    0.03800
 59 O    -0.00200    0.03535   -0.34595
 60 O     0.00089   -0.03711   -0.16190
 61 Rh    0.00494    0.38744    0.11311
 62 Rh    0.00107   -0.01991   -0.01550
 63 O     0.00628    0.01032    0.02792
 64 O    -0.00445    0.01196    0.02768
 65 O    -0.00165    0.04678   -0.09950
 66 O     0.00684    0.02541    0.00315
 67 Rh    0.00275    0.25325   -0.17886
 68 Rh    0.00706   -0.04040    0.01327
 69 O     0.01710   -0.02449    0.67752
 70 O    -0.01457   -0.02945    0.65801
 71 O     0.00827   -0.00546    0.07750
 72 N    -0.02078   -0.05742    0.02078
 73 O     0.06194   -0.10807    0.08306
 74 N    -0.10662    0.05902   -0.04334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258701    1.665020   23.226231    ( 0.0000,  0.0000,  0.0000)
  73 O      3.158342    2.730334   25.287451    ( 0.0000,  0.0000,  0.0000)
  74 N      3.223612    2.185239   24.239432    ( 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  02:03:07  -3.18   +inf  -460.855268    3      1      
iter:   2  02:07:18  -2.71  -2.50  -466.580466    2      1      
iter:   3  02:11:25  -3.07  -1.68  -460.767834    3      1      
iter:   4  02:15:33  -3.68  -2.87  -460.735503    3      1      
iter:   5  02:19:45  -4.23  -3.45  -460.736118    3      1      
iter:   6  02:23:54  -4.78  -3.64  -460.734849    3      1      
iter:   7  02:27:56  -5.13  -3.92  -460.734238    2      1      
iter:   8  02:32:06  -5.46  -3.96  -460.734019    2      1      
iter:   9  02:36:14  -5.57  -4.05  -460.734672    2      1      
iter:  10  02:40:18  -6.09  -3.81  -460.733798    2      1      
iter:  11  02:44:33  -6.02  -4.06  -460.734092    2      1      
iter:  12  02:48:42  -5.95  -4.15  -460.734115    2      1      
iter:  13  02:52:56  -6.63  -4.33  -460.733932    2      1      
iter:  14  02:57:03  -6.83  -4.33  -460.733999    2      1      
iter:  15  03:01:12  -7.16  -4.47  -460.733927    2      1      
iter:  16  03:05:26  -6.58  -4.46  -460.733650    2      1      
iter:  17  03:09:26  -6.77  -3.80  -460.733837    2      1      
iter:  18  03:13:37  -7.46  -4.97  -460.733820    2      1      

Converged after 18 iterations.

Dipole moment: (-56.655742, -38.700280, 0.480244) |e|*Ang

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

Kinetic:       +101.255771
Potential:     -256.240926
External:        +0.000000
XC:            -328.133396
Entropy (-ST):   -1.814889
Local:          +23.292176
--------------------------
Free energy:   -461.641265
Extrapolated:  -460.733820

Fermi level: -5.94990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15823    0.19762
  0   331     -5.93758    0.10427
  0   332     -5.91427    0.09152
  0   333     -5.89151    0.07957

  1   330     -6.08241    0.35112
  1   331     -6.00978    0.28684
  1   332     -5.95918    0.23252
  1   333     -5.94409    0.21577



Forces in eV/Ang:
  0 O    -0.00013   -0.02014    1.16644
  1 Rh    0.00010   -0.00983   -0.93581
  2 Rh    0.00008   -0.00060    1.10416
  3 O    -1.20418    0.00001   -0.63455
  4 O     1.20413    0.00003   -0.63450
  5 O     0.00019   -0.01400   -0.67621
  6 O    -0.00009   -0.02174    0.66952
  7 Rh    0.00061    0.01125   -0.04313
  8 Rh   -0.00015   -0.01549    0.42819
  9 O    -1.01335    0.00410    0.03866
 10 O     1.01352    0.00382    0.03885
 11 O    -0.00207   -0.01523   -0.32538
 12 O     0.00046    0.06100   -0.16134
 13 Rh   -0.00150   -0.08393    0.10428
 14 Rh   -0.00023   -0.00704   -0.01139
 15 O    -0.00373    0.01025    0.00665
 16 O     0.00757    0.00948    0.00169
 17 O    -0.00459    0.06829    0.07577
 18 O     0.00599   -0.00561   -0.00661
 19 Rh   -0.00358    0.00286   -0.08598
 20 Rh    0.05174   -0.13748   -0.31900
 21 O    -0.02435    0.05256   -0.00231
 22 O     0.03660    0.05503    0.00355
 23 O     0.00029    0.04202    0.11358
 24 O    -0.00001   -0.00354    1.19155
 25 Rh    0.00008   -0.00483   -0.92050
 26 Rh    0.00009    0.00001    1.09185
 27 O    -1.23184    0.01342   -0.63765
 28 O     1.23179    0.01341   -0.63763
 29 O     0.00011    0.00456   -0.65462
 30 O    -0.00020    0.00550    0.75072
 31 Rh    0.00022   -0.00413   -0.02850
 32 Rh   -0.00012   -0.02816    0.29027
 33 O    -1.04925    0.00619    0.02713
 34 O     1.04939    0.00632    0.02726
 35 O    -0.00207   -0.01912   -0.39419
 36 O     0.00193   -0.01908    0.01253
 37 Rh    0.00191   -0.30737    0.15897
 38 Rh    0.00015    0.03163   -0.02613
 39 O    -0.00167   -0.01493    0.02662
 40 O     0.00240   -0.01583    0.02560
 41 O    -0.00467   -0.06114    0.20016
 42 O     0.00424    0.01202    0.05972
 43 Rh   -0.00091   -0.25625   -0.27824
 44 Rh    0.00437    0.11360   -2.82783
 45 O     0.07605   -0.05143    0.71481
 46 O    -0.06445   -0.05512    0.72211
 47 O     0.00524   -0.00264    0.25870
 48 O    -0.00005    0.02433    1.16471
 49 Rh    0.00002    0.01477   -0.92443
 50 Rh    0.00005    0.00055    1.10433
 51 O    -1.23146   -0.01358   -0.63692
 52 O     1.23144   -0.01358   -0.63687
 53 O    -0.00000    0.00866   -0.70729
 54 O    -0.00013    0.01643    0.67181
 55 Rh    0.00033   -0.00697   -0.03289
 56 Rh    0.00021    0.04269    0.40753
 57 O    -1.06008   -0.01226    0.03750
 58 O     1.06013   -0.01211    0.03796
 59 O    -0.00201    0.03543   -0.34559
 60 O     0.00086   -0.03732   -0.16201
 61 Rh    0.00497    0.38744    0.11502
 62 Rh    0.00107   -0.01974   -0.01447
 63 O     0.00646    0.01034    0.02764
 64 O    -0.00464    0.01198    0.02742
 65 O    -0.00166    0.04704   -0.09881
 66 O     0.00678    0.02568    0.00284
 67 Rh    0.00281    0.25302   -0.17883
 68 Rh    0.00704   -0.04007    0.01165
 69 O     0.01695   -0.02467    0.67691
 70 O    -0.01450   -0.02967    0.65747
 71 O     0.00837   -0.00586    0.07756
 72 N     0.01434    0.01886    0.27503
 73 O     0.08868   -0.08617    0.23681
 74 N    -0.13672    0.00051   -0.45116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256139    1.664847   23.225685    ( 0.0000,  0.0000,  0.0000)
  73 O      3.156668    2.742557   25.281343    ( 0.0000,  0.0000,  0.0000)
  74 N      3.223751    2.187085   24.239714    ( 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  03:49:06  -3.32   +inf  -460.733173    3      1      
iter:   2  03:53:20  -4.02  -3.46  -460.785751    3      1      
iter:   3  03:57:22  -4.32  -2.66  -460.731603    2      1      
iter:   4  04:01:25  -4.86  -3.84  -460.730763    3      1      
iter:   5  04:05:39  -5.21  -4.04  -460.731086    2      1      
iter:   6  04:09:49  -5.30  -4.11  -460.730549    3      1      
iter:   7  04:14:01  -5.43  -4.14  -460.730666    2      1      
iter:   8  04:18:14  -5.68  -4.23  -460.730684    2      1      
iter:   9  04:22:26  -5.92  -4.03  -460.732616    2      1      
iter:  10  04:26:39  -6.01  -3.54  -460.730740    2      1      
iter:  11  04:30:44  -6.27  -4.41  -460.731048    2      1      
iter:  12  04:34:59  -6.93  -4.41  -460.730788    2      1      
iter:  13  04:39:11  -6.85  -4.58  -460.730919    2      1      
iter:  14  04:43:12  -6.94  -4.55  -460.730877    2      1      
iter:  15  04:47:26  -7.39  -4.70  -460.730896    2      1      
iter:  16  04:51:36  -7.32  -4.50  -460.730724    2      1      
iter:  17  04:55:47  -7.49  -4.47  -460.730856    2      1      

Converged after 17 iterations.

Dipole moment: (-56.655911, -38.698848, 0.482063) |e|*Ang

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

Kinetic:       +101.108201
Potential:     -256.118602
External:        +0.000000
XC:            -328.105154
Entropy (-ST):   -1.814837
Local:          +23.292117
--------------------------
Free energy:   -461.638274
Extrapolated:  -460.730856

Fermi level: -5.94832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15671    0.19763
  0   331     -5.93602    0.10429
  0   332     -5.91269    0.09152
  0   333     -5.89008    0.07964

  1   330     -6.08085    0.35114
  1   331     -6.00816    0.28680
  1   332     -5.95759    0.23252
  1   333     -5.94247    0.21572



Forces in eV/Ang:
  0 O    -0.00013   -0.02016    1.16720
  1 Rh    0.00009   -0.00983   -0.93641
  2 Rh    0.00008   -0.00058    1.10361
  3 O    -1.20367    0.00002   -0.63472
  4 O     1.20362    0.00004   -0.63468
  5 O     0.00019   -0.01401   -0.67592
  6 O    -0.00009   -0.02178    0.66883
  7 Rh    0.00061    0.01125   -0.04315
  8 Rh   -0.00015   -0.01542    0.42813
  9 O    -1.01334    0.00410    0.03918
 10 O     1.01351    0.00382    0.03937
 11 O    -0.00206   -0.01522   -0.32531
 12 O     0.00046    0.06107   -0.16164
 13 Rh   -0.00135   -0.08433    0.10322
 14 Rh   -0.00024   -0.00692   -0.01194
 15 O    -0.00373    0.01025    0.00697
 16 O     0.00758    0.00948    0.00201
 17 O    -0.00420    0.06965    0.07453
 18 O     0.00591   -0.00554   -0.00687
 19 Rh   -0.00373    0.00327   -0.08533
 20 Rh    0.05006   -0.14021   -0.31936
 21 O    -0.02458    0.05333   -0.00218
 22 O     0.03665    0.05469    0.00237
 23 O    -0.00042    0.04208    0.11311
 24 O    -0.00001   -0.00356    1.19233
 25 Rh    0.00008   -0.00478   -0.92108
 26 Rh    0.00009    0.00001    1.09128
 27 O    -1.23133    0.01342   -0.63782
 28 O     1.23129    0.01341   -0.63779
 29 O     0.00011    0.00455   -0.65431
 30 O    -0.00020    0.00549    0.74998
 31 Rh    0.00022   -0.00404   -0.02853
 32 Rh   -0.00012   -0.02814    0.29023
 33 O    -1.04927    0.00616    0.02773
 34 O     1.04942    0.00628    0.02787
 35 O    -0.00207   -0.01911   -0.39416
 36 O     0.00189   -0.01899    0.01220
 37 Rh    0.00209   -0.30744    0.15816
 38 Rh    0.00015    0.03163   -0.02655
 39 O    -0.00171   -0.01494    0.02694
 40 O     0.00245   -0.01583    0.02592
 41 O    -0.00470   -0.06115    0.20047
 42 O     0.00421    0.01199    0.05965
 43 Rh   -0.00110   -0.25672   -0.27749
 44 Rh    0.00457    0.11305   -2.82754
 45 O     0.07555   -0.05235    0.71682
 46 O    -0.06427   -0.05492    0.72248
 47 O     0.00512   -0.00277    0.25844
 48 O    -0.00005    0.02436    1.16548
 49 Rh    0.00001    0.01473   -0.92501
 50 Rh    0.00005    0.00053    1.10377
 51 O    -1.23095   -0.01358   -0.63709
 52 O     1.23093   -0.01358   -0.63705
 53 O     0.00000    0.00866   -0.70702
 54 O    -0.00013    0.01647    0.67111
 55 Rh    0.00033   -0.00705   -0.03289
 56 Rh    0.00021    0.04267    0.40749
 57 O    -1.06008   -0.01223    0.03808
 58 O     1.06013   -0.01208    0.03854
 59 O    -0.00201    0.03541   -0.34557
 60 O     0.00083   -0.03740   -0.16236
 61 Rh    0.00499    0.38728    0.11407
 62 Rh    0.00107   -0.01983   -0.01503
 63 O     0.00644    0.01033    0.02794
 64 O    -0.00462    0.01198    0.02772
 65 O    -0.00166    0.04686   -0.09876
 66 O     0.00676    0.02566    0.00266
 67 Rh    0.00274    0.25312   -0.17905
 68 Rh    0.00705   -0.03937    0.01221
 69 O     0.01708   -0.02465    0.67671
 70 O    -0.01463   -0.02962    0.65728
 71 O     0.00831   -0.00580    0.07701
 72 N     0.03588    0.06940    0.44394
 73 O     0.09494   -0.11393    0.30344
 74 N    -0.14046   -0.07533   -0.67447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252931    1.662725   23.225810    ( 0.0000,  0.0000,  0.0000)
  73 O      3.157501    2.753676   25.274718    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221429    2.191842   24.238535    ( 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  05:35:27  -3.29   +inf  -460.730284    3      1      
iter:   2  05:39:39  -3.93  -3.25  -460.822043    3      1      
iter:   3  05:43:43  -4.19  -2.61  -460.739626    3      1      
iter:   4  05:47:54  -4.64  -3.07  -460.729101    3      1      
iter:   5  05:51:58  -4.87  -3.98  -460.728603    2      1      
iter:   6  05:56:13  -5.23  -4.06  -460.728693    2      1      
iter:   7  06:00:27  -5.73  -4.27  -460.728611    2      1      
iter:   8  06:04:40  -5.94  -4.32  -460.728628    2      1      
iter:   9  06:08:53  -5.74  -4.33  -460.728922    2      1      
iter:  10  06:13:02  -6.45  -4.25  -460.728559    2      1      
iter:  11  06:17:17  -6.42  -4.59  -460.728736    2      1      
iter:  12  06:21:17  -6.78  -4.47  -460.728720    2      1      
iter:  13  06:25:20  -7.20  -4.54  -460.728661    2      1      
iter:  14  06:29:35  -7.42  -4.85  -460.728661    2      1      

Converged after 14 iterations.

Dipole moment: (-56.656917, -38.698413, 0.487532) |e|*Ang

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

Kinetic:       +101.012313
Potential:     -256.035461
External:        +0.000000
XC:            -328.091288
Entropy (-ST):   -1.814955
Local:          +23.293252
--------------------------
Free energy:   -461.636138
Extrapolated:  -460.728661

Fermi level: -5.94375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15206    0.19761
  0   331     -5.93142    0.10427
  0   332     -5.90812    0.09152
  0   333     -5.88556    0.07966

  1   330     -6.07623    0.35110
  1   331     -6.00365    0.28686
  1   332     -5.95300    0.23249
  1   333     -5.93794    0.21577



Forces in eV/Ang:
  0 O    -0.00013   -0.02009    1.16683
  1 Rh    0.00008   -0.00973   -0.93745
  2 Rh    0.00008   -0.00041    1.10236
  3 O    -1.20362    0.00004   -0.63532
  4 O     1.20357    0.00005   -0.63527
  5 O     0.00020   -0.01390   -0.67618
  6 O    -0.00008   -0.02166    0.66835
  7 Rh    0.00059    0.01136   -0.04340
  8 Rh   -0.00017   -0.01511    0.42792
  9 O    -1.01351    0.00410    0.03911
 10 O     1.01368    0.00383    0.03930
 11 O    -0.00205   -0.01500   -0.32521
 12 O     0.00046    0.06157   -0.16100
 13 Rh   -0.00093   -0.08447    0.10413
 14 Rh   -0.00026   -0.00651   -0.01134
 15 O    -0.00373    0.01030    0.00740
 16 O     0.00759    0.00949    0.00238
 17 O    -0.00354    0.07135    0.07325
 18 O     0.00582   -0.00536   -0.00636
 19 Rh   -0.00407    0.00352   -0.08212
 20 Rh    0.04491   -0.14220   -0.32006
 21 O    -0.02443    0.05410   -0.00027
 22 O     0.03636    0.05372    0.00168
 23 O    -0.00228    0.04213    0.11420
 24 O    -0.00001   -0.00359    1.19207
 25 Rh    0.00007   -0.00465   -0.92215
 26 Rh    0.00009   -0.00006    1.09012
 27 O    -1.23128    0.01348   -0.63833
 28 O     1.23124    0.01347   -0.63831
 29 O     0.00013    0.00452   -0.65458
 30 O    -0.00020    0.00546    0.74946
 31 Rh    0.00021   -0.00384   -0.02877
 32 Rh   -0.00011   -0.02824    0.29011
 33 O    -1.04945    0.00626    0.02768
 34 O     1.04960    0.00637    0.02782
 35 O    -0.00209   -0.01917   -0.39411
 36 O     0.00181   -0.01889    0.01258
 37 Rh    0.00246   -0.30749    0.15949
 38 Rh    0.00017    0.03156   -0.02587
 39 O    -0.00177   -0.01490    0.02744
 40 O     0.00252   -0.01576    0.02638
 41 O    -0.00477   -0.06121    0.20340
 42 O     0.00421    0.01211    0.06012
 43 Rh   -0.00178   -0.25695   -0.27574
 44 Rh    0.00499    0.11311   -2.82497
 45 O     0.07432   -0.05385    0.72102
 46 O    -0.06321   -0.05487    0.72336
 47 O     0.00498   -0.00296    0.25952
 48 O    -0.00005    0.02432    1.16508
 49 Rh    0.00000    0.01452   -0.92604
 50 Rh    0.00005    0.00043    1.10250
 51 O    -1.23090   -0.01366   -0.63764
 52 O     1.23088   -0.01366   -0.63760
 53 O     0.00002    0.00856   -0.70731
 54 O    -0.00013    0.01638    0.67068
 55 Rh    0.00032   -0.00738   -0.03310
 56 Rh    0.00020    0.04251    0.40726
 57 O    -1.06023   -0.01233    0.03805
 58 O     1.06029   -0.01218    0.03848
 59 O    -0.00203    0.03524   -0.34548
 60 O     0.00077   -0.03782   -0.16183
 61 Rh    0.00502    0.38689    0.11516
 62 Rh    0.00110   -0.02016   -0.01434
 63 O     0.00645    0.01022    0.02838
 64 O    -0.00462    0.01186    0.02815
 65 O    -0.00166    0.04672   -0.09801
 66 O     0.00676    0.02542    0.00324
 67 Rh    0.00264    0.25306   -0.17718
 68 Rh    0.00702   -0.03930    0.01511
 69 O     0.01700   -0.02488    0.67813
 70 O    -0.01453   -0.02981    0.65871
 71 O     0.00820   -0.00561    0.07823
 72 N     0.05760    0.17804    0.62915
 73 O     0.07097   -0.01548    0.42007
 74 N    -0.10420   -0.21654   -0.97170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250765    1.661331   23.226277    ( 0.0000,  0.0000,  0.0000)
  73 O      3.157190    2.765008   25.268555    ( 0.0000,  0.0000,  0.0000)
  74 N      3.219955    2.195614   24.237108    ( 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  07:32:22  -3.35   +inf  -460.726824    3      1      
iter:   2  07:36:35  -4.18  -3.88  -460.728922    3      1      
iter:   3  07:40:42  -4.66  -3.69  -460.727639    2      1      
iter:   4  07:44:55  -5.06  -3.54  -460.727284    2      1      
iter:   5  07:49:08  -5.33  -4.03  -460.727349    2      1      
iter:   6  07:53:21  -5.44  -4.23  -460.727156    2      1      
iter:   7  07:57:31  -5.62  -4.37  -460.727128    2      1      
iter:   8  08:01:46  -5.88  -4.52  -460.727486    2      1      
iter:   9  08:05:49  -6.27  -4.38  -460.726991    2      1      
iter:  10  08:10:02  -6.39  -3.97  -460.727213    2      1      
iter:  11  08:14:16  -6.50  -4.15  -460.727273    2      1      
iter:  12  08:18:29  -6.83  -4.62  -460.727228    2      1      
iter:  13  08:22:45  -7.13  -4.87  -460.727231    2      1      
iter:  14  08:26:45  -7.40  -4.89  -460.727257    2      1      
iter:  15  08:30:58  -7.42  -4.87  -460.727026    2      1      

Converged after 15 iterations.

Dipole moment: (-56.657212, -38.697702, 0.488051) |e|*Ang

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

Kinetic:       +101.003584
Potential:     -256.028796
External:        +0.000000
XC:            -328.085654
Entropy (-ST):   -1.815476
Local:          +23.291578
--------------------------
Free energy:   -461.634764
Extrapolated:  -460.727026

Fermi level: -5.94230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15026    0.19753
  0   331     -5.92982    0.10419
  0   332     -5.90681    0.09160
  0   333     -5.88375    0.07948

  1   330     -6.07491    0.35120
  1   331     -6.00218    0.28684
  1   332     -5.95103    0.23192
  1   333     -5.93657    0.21586



Forces in eV/Ang:
  0 O    -0.00013   -0.02025    1.16712
  1 Rh    0.00008   -0.00985   -0.93530
  2 Rh    0.00008   -0.00082    1.10469
  3 O    -1.20403    0.00001   -0.63542
  4 O     1.20398    0.00003   -0.63537
  5 O     0.00020   -0.01409   -0.67724
  6 O    -0.00007   -0.02176    0.67135
  7 Rh    0.00059    0.01116   -0.04114
  8 Rh   -0.00017   -0.01581    0.42996
  9 O    -1.01420    0.00407    0.03972
 10 O     1.01438    0.00381    0.03991
 11 O    -0.00205   -0.01544   -0.32454
 12 O     0.00047    0.06254   -0.15940
 13 Rh   -0.00070   -0.08498    0.10643
 14 Rh   -0.00026   -0.00728   -0.00803
 15 O    -0.00368    0.01025    0.00877
 16 O     0.00756    0.00940    0.00377
 17 O    -0.00304    0.07279    0.07189
 18 O     0.00588   -0.00614   -0.00729
 19 Rh   -0.00366    0.00335   -0.07451
 20 Rh    0.04107   -0.14772   -0.32184
 21 O    -0.02534    0.05418    0.00304
 22 O     0.03707    0.05359    0.00460
 23 O    -0.00183    0.04178    0.11338
 24 O    -0.00001   -0.00354    1.19215
 25 Rh    0.00007   -0.00503   -0.92003
 26 Rh    0.00009    0.00005    1.09224
 27 O    -1.23167    0.01338   -0.63863
 28 O     1.23163    0.01336   -0.63861
 29 O     0.00013    0.00457   -0.65565
 30 O    -0.00020    0.00544    0.75262
 31 Rh    0.00021   -0.00435   -0.02648
 32 Rh   -0.00011   -0.02803    0.29211
 33 O    -1.05013    0.00617    0.02808
 34 O     1.05028    0.00627    0.02823
 35 O    -0.00210   -0.01904   -0.39312
 36 O     0.00178   -0.01836    0.01324
 37 Rh    0.00268   -0.30838    0.16303
 38 Rh    0.00018    0.03172   -0.02262
 39 O    -0.00145   -0.01508    0.02851
 40 O     0.00221   -0.01590    0.02745
 41 O    -0.00471   -0.06117    0.21644
 42 O     0.00418    0.01236    0.05885
 43 Rh   -0.00138   -0.25707   -0.27187
 44 Rh    0.00496    0.11409   -2.81726
 45 O     0.07394   -0.05354    0.71855
 46 O    -0.06312   -0.05445    0.72021
 47 O     0.00510   -0.00288    0.25985
 48 O    -0.00005    0.02444    1.16542
 49 Rh   -0.00000    0.01502   -0.92392
 50 Rh    0.00005    0.00073    1.10487
 51 O    -1.23129   -0.01352   -0.63790
 52 O     1.23127   -0.01352   -0.63785
 53 O     0.00002    0.00868   -0.70844
 54 O    -0.00012    0.01649    0.67358
 55 Rh    0.00031   -0.00667   -0.03078
 56 Rh    0.00020    0.04306    0.40931
 57 O    -1.06088   -0.01221    0.03849
 58 O     1.06095   -0.01206    0.03892
 59 O    -0.00203    0.03556   -0.34472
 60 O     0.00074   -0.03896   -0.16067
 61 Rh    0.00502    0.38776    0.11879
 62 Rh    0.00111   -0.01951   -0.01096
 63 O     0.00670    0.01044    0.02935
 64 O    -0.00487    0.01209    0.02913
 65 O    -0.00168    0.04751   -0.09460
 66 O     0.00670    0.02593    0.00209
 67 Rh    0.00267    0.25336   -0.17094
 68 Rh    0.00698   -0.03985    0.01728
 69 O     0.01664   -0.02502    0.67851
 70 O    -0.01417   -0.02994    0.65916
 71 O     0.00827   -0.00525    0.07850
 72 N     0.06316    0.21769    0.68303
 73 O     0.06439    0.01022    0.45402
 74 N    -0.10149   -0.24666   -1.07597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249339    1.659940   23.226867    ( 0.0000,  0.0000,  0.0000)
  73 O      3.156430    2.776499   25.262642    ( 0.0000,  0.0000,  0.0000)
  74 N      3.218399    2.199675   24.235330    ( 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  09:34:35  -3.17   +inf  -461.568675    3      1      
iter:   2  09:38:51  -1.93  -2.10  -494.424480    3      1      
iter:   3  09:42:56  -2.25  -1.38  -460.861436    3      1      
iter:   4  09:47:04  -3.01  -2.56  -460.768031    3      1      
iter:   5  09:51:18  -3.82  -2.85  -460.741173    3      1      
iter:   6  09:55:30  -4.34  -3.08  -460.732845    3      1      
iter:   7  09:59:45  -4.60  -3.23  -460.729092    2      1      
iter:   8  10:03:52  -5.12  -3.42  -460.728365    3      1      
iter:   9  10:08:00  -5.63  -3.39  -460.728816    3      1      
iter:  10  10:12:14  -5.38  -3.51  -460.726559    3      1      
iter:  11  10:16:24  -6.00  -3.87  -460.726959    2      1      
iter:  12  10:20:38  -5.84  -3.62  -460.726182    2      1      
iter:  13  10:24:40  -5.73  -4.06  -460.726073    2      1      
iter:  14  10:28:47  -6.27  -4.30  -460.725900    2      1      
iter:  15  10:33:01  -6.38  -4.37  -460.726003    2      1      
iter:  16  10:37:13  -7.03  -4.55  -460.725911    2      1      
iter:  17  10:41:28  -7.30  -4.59  -460.725982    2      1      
iter:  18  10:45:39  -7.22  -4.60  -460.725949    2      1      
iter:  19  10:49:55  -7.30  -4.41  -460.725922    2      1      
iter:  20  10:54:08  -7.42  -4.53  -460.725917    2      1      

Converged after 20 iterations.

Dipole moment: (-56.657261, -38.697342, 0.490320) |e|*Ang

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

Kinetic:       +101.007617
Potential:     -256.043923
External:        +0.000000
XC:            -328.072719
Entropy (-ST):   -1.815251
Local:          +23.290733
--------------------------
Free energy:   -461.633543
Extrapolated:  -460.725917

Fermi level: -5.94102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14920    0.19758
  0   331     -5.92862    0.10423
  0   332     -5.90543    0.09154
  0   333     -5.88283    0.07967

  1   330     -6.07348    0.35109
  1   331     -6.00095    0.28689
  1   332     -5.95013    0.23234
  1   333     -5.93527    0.21584



Forces in eV/Ang:
  0 O    -0.00013   -0.02014    1.16691
  1 Rh    0.00008   -0.00980   -0.93638
  2 Rh    0.00008   -0.00051    1.10212
  3 O    -1.20433    0.00002   -0.63558
  4 O     1.20428    0.00004   -0.63553
  5 O     0.00020   -0.01395   -0.67664
  6 O    -0.00008   -0.02171    0.66909
  7 Rh    0.00059    0.01124   -0.04385
  8 Rh   -0.00018   -0.01519    0.42834
  9 O    -1.01373    0.00409    0.03970
 10 O     1.01391    0.00383    0.03989
 11 O    -0.00205   -0.01503   -0.32518
 12 O     0.00043    0.06218   -0.16093
 13 Rh   -0.00053   -0.08541    0.10460
 14 Rh   -0.00023   -0.00638   -0.01051
 15 O    -0.00367    0.01029    0.00768
 16 O     0.00754    0.00943    0.00266
 17 O    -0.00233    0.07511    0.07139
 18 O     0.00601   -0.00549   -0.00700
 19 Rh   -0.00294    0.00323   -0.08181
 20 Rh    0.03686   -0.15127   -0.32337
 21 O    -0.02546    0.05431   -0.00067
 22 O     0.03688    0.05419    0.00105
 23 O    -0.00035    0.04347    0.11219
 24 O    -0.00001   -0.00356    1.19209
 25 Rh    0.00006   -0.00474   -0.92110
 26 Rh    0.00009    0.00000    1.08987
 27 O    -1.23198    0.01348   -0.63864
 28 O     1.23193    0.01347   -0.63861
 29 O     0.00013    0.00455   -0.65507
 30 O    -0.00021    0.00545    0.75029
 31 Rh    0.00021   -0.00385   -0.02914
 32 Rh   -0.00011   -0.02813    0.29075
 33 O    -1.04969    0.00627    0.02832
 34 O     1.04984    0.00637    0.02847
 35 O    -0.00209   -0.01911   -0.39384
 36 O     0.00173   -0.01869    0.01204
 37 Rh    0.00285   -0.30796    0.16068
 38 Rh    0.00019    0.03153   -0.02509
 39 O    -0.00178   -0.01501    0.02788
 40 O     0.00253   -0.01582    0.02680
 41 O    -0.00461   -0.06160    0.20575
 42 O     0.00409    0.01182    0.05926
 43 Rh   -0.00058   -0.25654   -0.27570
 44 Rh    0.00468    0.11428   -2.82076
 45 O     0.07293   -0.05401    0.72299
 46 O    -0.06238   -0.05536    0.72500
 47 O     0.00551   -0.00303    0.26069
 48 O    -0.00005    0.02433    1.16520
 49 Rh   -0.00000    0.01468   -0.92500
 50 Rh    0.00005    0.00047    1.10228
 51 O    -1.23160   -0.01364   -0.63793
 52 O     1.23158   -0.01364   -0.63789
 53 O     0.00002    0.00854   -0.70779
 54 O    -0.00013    0.01644    0.67135
 55 Rh    0.00030   -0.00726   -0.03345
 56 Rh    0.00019    0.04259    0.40766
 57 O    -1.06043   -0.01234    0.03871
 58 O     1.06051   -0.01218    0.03912
 59 O    -0.00203    0.03522   -0.34532
 60 O     0.00070   -0.03798   -0.16195
 61 Rh    0.00505    0.38711    0.11584
 62 Rh    0.00112   -0.02020   -0.01370
 63 O     0.00642    0.01032    0.02851
 64 O    -0.00460    0.01197    0.02829
 65 O    -0.00162    0.04696   -0.09837
 66 O     0.00658    0.02577    0.00256
 67 Rh    0.00277    0.25312   -0.17500
 68 Rh    0.00693   -0.03976    0.01447
 69 O     0.01615   -0.02516    0.67948
 70 O    -0.01372   -0.03014    0.66011
 71 O     0.00848   -0.00679    0.07747
 72 N     0.04995    0.26079    0.71248
 73 O     0.07056   -0.00550    0.45021
 74 N    -0.10607   -0.21739   -1.12850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250408    1.659610   23.227765    ( 0.0000,  0.0000,  0.0000)
  73 O      3.157002    2.774200   25.262958    ( 0.0000,  0.0000,  0.0000)
  74 N      3.216527    2.202998   24.233015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:24:32  -3.84   +inf  -460.771345    3      1      
iter:   2  11:28:45  -3.24  -2.76  -462.493436    2      1      
iter:   3  11:32:56  -3.49  -1.93  -460.731246    3      1      
iter:   4  11:37:10  -4.28  -3.66  -460.729789    2      1      
iter:   5  11:41:12  -4.87  -3.80  -460.729808    3      1      
iter:   6  11:45:20  -5.32  -3.95  -460.729338    2      1      
iter:   7  11:49:33  -5.69  -4.04  -460.729128    2      1      
iter:   8  11:53:47  -5.76  -4.19  -460.728742    2      1      
iter:   9  11:58:01  -5.89  -4.42  -460.728558    2      1      
iter:  10  12:02:14  -6.52  -4.07  -460.728853    2      1      
iter:  11  12:06:27  -6.72  -4.16  -460.728783    2      1      
iter:  12  12:10:30  -6.60  -4.46  -460.728471    2      1      
iter:  13  12:14:44  -6.91  -4.40  -460.728551    2      1      
iter:  14  12:18:54  -7.25  -4.46  -460.728542    2      1      
iter:  15  12:23:03  -7.32  -4.62  -460.728525    2      1      
iter:  16  12:27:13  -7.01  -4.63  -460.728671    2      1      
iter:  17  12:31:18  -7.47  -4.47  -460.728572    2      1      

Converged after 17 iterations.

Dipole moment: (-56.657802, -38.697124, 0.491325) |e|*Ang

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

Kinetic:       +101.130768
Potential:     -256.132176
External:        +0.000000
XC:            -328.111938
Entropy (-ST):   -1.815126
Local:          +23.292338
--------------------------
Free energy:   -461.636134
Extrapolated:  -460.728572

Fermi level: -5.94017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14845    0.19760
  0   331     -5.92779    0.10424
  0   332     -5.90454    0.09152
  0   333     -5.88208    0.07971

  1   330     -6.07262    0.35107
  1   331     -6.00005    0.28683
  1   332     -5.94950    0.23258
  1   333     -5.93435    0.21575



Forces in eV/Ang:
  0 O    -0.00013   -0.02010    1.16691
  1 Rh    0.00008   -0.00976   -0.93655
  2 Rh    0.00008   -0.00043    1.10307
  3 O    -1.20372    0.00003   -0.63531
  4 O     1.20366    0.00005   -0.63526
  5 O     0.00020   -0.01388   -0.67616
  6 O    -0.00008   -0.02166    0.66956
  7 Rh    0.00059    0.01129   -0.04310
  8 Rh   -0.00018   -0.01521    0.42843
  9 O    -1.01346    0.00411    0.03950
 10 O     1.01364    0.00385    0.03970
 11 O    -0.00204   -0.01501   -0.32533
 12 O     0.00043    0.06162   -0.16104
 13 Rh   -0.00049   -0.08491    0.10400
 14 Rh   -0.00024   -0.00657   -0.01117
 15 O    -0.00371    0.01033    0.00763
 16 O     0.00758    0.00946    0.00261
 17 O    -0.00222    0.07408    0.07234
 18 O     0.00592   -0.00551   -0.00623
 19 Rh   -0.00310    0.00332   -0.08354
 20 Rh    0.03594   -0.15025   -0.32268
 21 O    -0.02568    0.05480   -0.00032
 22 O     0.03739    0.05497    0.00175
 23 O    -0.00040    0.04313    0.11307
 24 O    -0.00001   -0.00357    1.19211
 25 Rh    0.00006   -0.00467   -0.92127
 26 Rh    0.00009   -0.00002    1.09079
 27 O    -1.23138    0.01348   -0.63831
 28 O     1.23133    0.01346   -0.63829
 29 O     0.00013    0.00454   -0.65456
 30 O    -0.00021    0.00543    0.75068
 31 Rh    0.00021   -0.00380   -0.02849
 32 Rh   -0.00011   -0.02821    0.29066
 33 O    -1.04942    0.00629    0.02810
 34 O     1.04956    0.00639    0.02824
 35 O    -0.00209   -0.01915   -0.39405
 36 O     0.00172   -0.01891    0.01237
 37 Rh    0.00282   -0.30756    0.15954
 38 Rh    0.00020    0.03162   -0.02589
 39 O    -0.00174   -0.01496    0.02771
 40 O     0.00249   -0.01576    0.02663
 41 O    -0.00463   -0.06151    0.20199
 42 O     0.00408    0.01203    0.06021
 43 Rh   -0.00088   -0.25707   -0.27738
 44 Rh    0.00477    0.11573   -2.82384
 45 O     0.07300   -0.05474    0.72418
 46 O    -0.06201   -0.05644    0.72660
 47 O     0.00545   -0.00333    0.26123
 48 O    -0.00005    0.02430    1.16517
 49 Rh   -0.00000    0.01456   -0.92517
 50 Rh    0.00005    0.00042    1.10320
 51 O    -1.23100   -0.01365   -0.63762
 52 O     1.23098   -0.01365   -0.63758
 53 O     0.00002    0.00850   -0.70729
 54 O    -0.00013    0.01642    0.67186
 55 Rh    0.00030   -0.00735   -0.03280
 56 Rh    0.00019    0.04264    0.40781
 57 O    -1.06017   -0.01237    0.03847
 58 O     1.06025   -0.01221    0.03888
 59 O    -0.00202    0.03524   -0.34549
 60 O     0.00070   -0.03733   -0.16186
 61 Rh    0.00504    0.38670    0.11482
 62 Rh    0.00114   -0.02012   -0.01427
 63 O     0.00644    0.01023    0.02858
 64 O    -0.00461    0.01188    0.02834
 65 O    -0.00165    0.04688   -0.09847
 66 O     0.00660    0.02565    0.00327
 67 Rh    0.00272    0.25354   -0.17695
 68 Rh    0.00696   -0.03963    0.01430
 69 O     0.01671   -0.02499    0.67935
 70 O    -0.01425   -0.02995    0.65994
 71 O     0.00843   -0.00630    0.07839
 72 N     0.03590    0.23262    0.58453
 73 O     0.05541    0.03621    0.46956
 74 N    -0.06845   -0.24843   -1.00644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249847    1.657833   23.228089    ( 0.0000,  0.0000,  0.0000)
  73 O      3.159691    2.776836   25.262970    ( 0.0000,  0.0000,  0.0000)
  74 N      3.213533    2.206809   24.228861    ( 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  12:56:54  -3.66   +inf  -460.748417    3      1      
iter:   2  13:01:01  -3.62  -2.97  -461.349742    2      1      
iter:   3  13:05:09  -3.84  -2.15  -460.732629    3      1      
iter:   4  13:09:20  -4.55  -3.81  -460.732091    2      1      
iter:   5  13:13:33  -4.93  -3.92  -460.730756    3      1      
iter:   6  13:17:47  -5.38  -3.78  -460.731369    2      1      
iter:   7  13:21:55  -5.77  -3.97  -460.731156    2      1      
iter:   8  13:26:11  -6.19  -4.19  -460.731305    2      1      
iter:   9  13:30:19  -6.08  -4.22  -460.731509    2      1      
iter:  10  13:34:18  -6.08  -4.45  -460.731292    2      1      
iter:  11  13:38:34  -6.19  -4.18  -460.731537    2      1      
iter:  12  13:42:43  -6.75  -4.21  -460.731375    2      1      
iter:  13  13:46:54  -7.27  -4.72  -460.731313    2      1      
iter:  14  13:51:07  -7.45  -5.05  -460.731316    2      1      

Converged after 14 iterations.

Dipole moment: (-56.658641, -38.696336, 0.485920) |e|*Ang

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

Kinetic:       +101.037979
Potential:     -256.069415
External:        +0.000000
XC:            -328.080077
Entropy (-ST):   -1.815187
Local:          +23.287790
--------------------------
Free energy:   -461.638910
Extrapolated:  -460.731316

Fermi level: -5.94485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15316    0.19761
  0   331     -5.93246    0.10424
  0   332     -5.90923    0.09153
  0   333     -5.88667    0.07967

  1   330     -6.07734    0.35111
  1   331     -6.00468    0.28678
  1   332     -5.95426    0.23267
  1   333     -5.93898    0.21570



Forces in eV/Ang:
  0 O    -0.00013   -0.02010    1.16709
  1 Rh    0.00007   -0.00978   -0.93617
  2 Rh    0.00008   -0.00049    1.10408
  3 O    -1.20373    0.00003   -0.63498
  4 O     1.20367    0.00004   -0.63493
  5 O     0.00020   -0.01398   -0.67618
  6 O    -0.00008   -0.02172    0.66968
  7 Rh    0.00058    0.01124   -0.04282
  8 Rh   -0.00019   -0.01541    0.42847
  9 O    -1.01346    0.00409    0.03950
 10 O     1.01364    0.00384    0.03969
 11 O    -0.00203   -0.01519   -0.32507
 12 O     0.00043    0.06133   -0.16128
 13 Rh   -0.00021   -0.08498    0.10370
 14 Rh   -0.00024   -0.00694   -0.01129
 15 O    -0.00372    0.01034    0.00763
 16 O     0.00759    0.00943    0.00259
 17 O    -0.00199    0.07513    0.06951
 18 O     0.00599   -0.00574   -0.00687
 19 Rh   -0.00325    0.00294   -0.08309
 20 Rh    0.03251   -0.15438   -0.32150
 21 O    -0.02543    0.05525   -0.00068
 22 O     0.03714    0.05509    0.00033
 23 O    -0.00121    0.04250    0.11327
 24 O    -0.00001   -0.00355    1.19225
 25 Rh    0.00006   -0.00471   -0.92095
 26 Rh    0.00010   -0.00000    1.09172
 27 O    -1.23138    0.01344   -0.63802
 28 O     1.23133    0.01343   -0.63799
 29 O     0.00013    0.00454   -0.65461
 30 O    -0.00022    0.00545    0.75072
 31 Rh    0.00021   -0.00397   -0.02826
 32 Rh   -0.00010   -0.02809    0.29074
 33 O    -1.04941    0.00622    0.02801
 34 O     1.04955    0.00631    0.02816
 35 O    -0.00210   -0.01910   -0.39381
 36 O     0.00167   -0.01845    0.01168
 37 Rh    0.00302   -0.30857    0.15891
 38 Rh    0.00022    0.03173   -0.02614
 39 O    -0.00169   -0.01512    0.02767
 40 O     0.00243   -0.01589    0.02657
 41 O    -0.00462   -0.06170    0.20025
 42 O     0.00409    0.01194    0.05956
 43 Rh   -0.00125   -0.25701   -0.27716
 44 Rh    0.00491    0.11658   -2.82561
 45 O     0.07259   -0.05631    0.72491
 46 O    -0.06155   -0.05778    0.72613
 47 O     0.00558   -0.00325    0.26038
 48 O    -0.00004    0.02429    1.16535
 49 Rh   -0.00001    0.01463   -0.92487
 50 Rh    0.00005    0.00045    1.10423
 51 O    -1.23100   -0.01360   -0.63732
 52 O     1.23098   -0.01361   -0.63728
 53 O     0.00003    0.00859   -0.70731
 54 O    -0.00013    0.01645    0.67196
 55 Rh    0.00030   -0.00713   -0.03256
 56 Rh    0.00019    0.04275    0.40788
 57 O    -1.06016   -0.01229    0.03839
 58 O     1.06025   -0.01213    0.03879
 59 O    -0.00203    0.03538   -0.34524
 60 O     0.00066   -0.03740   -0.16245
 61 Rh    0.00506    0.38728    0.11427
 62 Rh    0.00116   -0.01984   -0.01438
 63 O     0.00649    0.01037    0.02851
 64 O    -0.00465    0.01203    0.02828
 65 O    -0.00166    0.04706   -0.09793
 66 O     0.00659    0.02594    0.00260
 67 Rh    0.00270    0.25396   -0.17730
 68 Rh    0.00697   -0.03939    0.01331
 69 O     0.01676   -0.02470    0.67742
 70 O    -0.01431   -0.02968    0.65802
 71 O     0.00846   -0.00578    0.07744
 72 N     0.02805    0.20027    0.42742
 73 O     0.03924   -0.05954    0.24840
 74 N    -0.02313   -0.16012   -0.67224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                N                 
          O         Rh            
           Rh   N     O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          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      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249348    1.656761   23.230041    ( 0.0000,  0.0000,  0.0000)
  73 O      3.163393    2.778554   25.261336    ( 0.0000,  0.0000,  0.0000)
  74 N      3.209864    2.212498   24.222352    ( 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  14:32:21  -3.37   +inf  -460.737702    3      1      
iter:   2  14:36:05  -3.85  -3.10  -460.781533    3      1      
iter:   3  14:39:48  -4.18  -2.80  -460.753216    3      1      
iter:   4  14:43:32  -4.57  -2.88  -460.735045    3      1      
iter:   5  14:47:13  -4.94  -3.77  -460.734844    2      1      
iter:   6  14:50:53  -5.08  -3.78  -460.734261    2      1      
iter:   7  14:54:37  -5.28  -4.06  -460.734097    2      1      
iter:   8  14:58:42  -5.62  -3.99  -460.734165    3      1      
iter:   9  15:02:53  -5.43  -4.04  -460.733704    2      1      
iter:  10  15:07:09  -5.94  -3.50  -460.733489    2      1      
iter:  11  15:11:19  -6.25  -4.10  -460.733586    2      1      
iter:  12  15:15:36  -6.42  -4.39  -460.733482    2      1      
iter:  13  15:19:44  -6.51  -4.26  -460.733458    2      1      
iter:  14  15:24:00  -6.63  -4.41  -460.733519    2      1      
iter:  15  15:28:11  -6.89  -4.37  -460.733466    2      1      
iter:  16  15:32:19  -6.55  -4.42  -460.734023    2      1      
iter:  17  15:36:32  -6.85  -3.94  -460.733703    2      1      
iter:  18  15:40:40  -7.40  -4.59  -460.733577    2      1      

Converged after 18 iterations.

Dipole moment: (-56.659646, -38.696571, 0.480031) |e|*Ang

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

Kinetic:       +101.359011
Potential:     -256.331948
External:        +0.000000
XC:            -328.144995
Entropy (-ST):   -1.815250
Local:          +23.291980
--------------------------
Free energy:   -461.641202
Extrapolated:  -460.733577

Fermi level: -5.95006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15833    0.19760
  0   331     -5.93762    0.10421
  0   332     -5.91444    0.09153
  0   333     -5.89166    0.07956

  1   330     -6.08248    0.35106
  1   331     -6.00998    0.28688
  1   332     -5.95947    0.23267
  1   333     -5.94424    0.21576



Forces in eV/Ang:
  0 O    -0.00013   -0.02012    1.16727
  1 Rh    0.00007   -0.00981   -0.93741
  2 Rh    0.00007   -0.00048    1.10272
  3 O    -1.20371    0.00001   -0.63546
  4 O     1.20366    0.00003   -0.63541
  5 O     0.00020   -0.01394   -0.67633
  6 O    -0.00007   -0.02168    0.66906
  7 Rh    0.00057    0.01121   -0.04312
  8 Rh   -0.00020   -0.01525    0.42814
  9 O    -1.01367    0.00407    0.03917
 10 O     1.01385    0.00382    0.03937
 11 O    -0.00203   -0.01508   -0.32525
 12 O     0.00042    0.06192   -0.16044
 13 Rh    0.00014   -0.08493    0.10477
 14 Rh   -0.00025   -0.00656   -0.01059
 15 O    -0.00371    0.01035    0.00761
 16 O     0.00760    0.00941    0.00253
 17 O    -0.00172    0.07595    0.07007
 18 O     0.00601   -0.00554   -0.00630
 19 Rh   -0.00320    0.00235   -0.08149
 20 Rh    0.02812   -0.15757   -0.31887
 21 O    -0.02531    0.05580    0.00267
 22 O     0.03712    0.05563    0.00308
 23 O    -0.00125    0.04325    0.11440
 24 O    -0.00000   -0.00354    1.19251
 25 Rh    0.00006   -0.00465   -0.92211
 26 Rh    0.00010    0.00001    1.09048
 27 O    -1.23138    0.01347   -0.63849
 28 O     1.23133    0.01346   -0.63846
 29 O     0.00014    0.00456   -0.65478
 30 O    -0.00022    0.00547    0.75017
 31 Rh    0.00020   -0.00379   -0.02848
 32 Rh   -0.00010   -0.02806    0.29042
 33 O    -1.04961    0.00629    0.02773
 34 O     1.04975    0.00636    0.02788
 35 O    -0.00211   -0.01910   -0.39392
 36 O     0.00160   -0.01846    0.01254
 37 Rh    0.00327   -0.30804    0.16030
 38 Rh    0.00025    0.03176   -0.02538
 39 O    -0.00169   -0.01506    0.02771
 40 O     0.00244   -0.01578    0.02658
 41 O    -0.00452   -0.06190    0.20508
 42 O     0.00406    0.01213    0.05992
 43 Rh   -0.00144   -0.25573   -0.27545
 44 Rh    0.00501    0.11971   -2.82062
 45 O     0.07148   -0.05711    0.72997
 46 O    -0.06030   -0.05863    0.73064
 47 O     0.00575   -0.00397    0.26023
 48 O    -0.00004    0.02430    1.16556
 49 Rh   -0.00001    0.01460   -0.92603
 50 Rh    0.00005    0.00044    1.10291
 51 O    -1.23099   -0.01362   -0.63777
 52 O     1.23097   -0.01362   -0.63773
 53 O     0.00004    0.00853   -0.70745
 54 O    -0.00013    0.01639    0.67134
 55 Rh    0.00029   -0.00730   -0.03281
 56 Rh    0.00018    0.04257    0.40746
 57 O    -1.06038   -0.01233    0.03813
 58 O     1.06047   -0.01217    0.03852
 59 O    -0.00204    0.03527   -0.34539
 60 O     0.00062   -0.03785   -0.16150
 61 Rh    0.00507    0.38668    0.11542
 62 Rh    0.00119   -0.02025   -0.01373
 63 O     0.00644    0.01029    0.02857
 64 O    -0.00459    0.01195    0.02834
 65 O    -0.00163    0.04712   -0.09767
 66 O     0.00655    0.02553    0.00299
 67 Rh    0.00266    0.25337   -0.17391
 68 Rh    0.00696   -0.04147    0.01572
 69 O     0.01663   -0.02511    0.68005
 70 O    -0.01417   -0.03010    0.66066
 71 O     0.00851   -0.00574    0.07731
 72 N     0.02927    0.02712   -0.01989
 73 O    -0.00041   -0.11232    0.08290
 74 N     0.00784    0.05872   -0.05092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                N                 
          O         Rh            
           Rh   N     O           
        O         RhO             
         Rh   O     O             
       Rh   Oh  RhO               
        O     O    Rh   O         
          RhO   O   O             
            O    Rh   O           
        RhO         Rh            
          ORh  Rh   O O           
        O   O     RhO             
         Rh   O     O             
          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      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 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      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 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      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248642    1.653884   23.234346    ( 0.0000,  0.0000,  0.0000)
  73 O      3.172444    2.782139   25.257942    ( 0.0000,  0.0000,  0.0000)
  74 N      3.200556    2.227725   24.206196    ( 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  16:20:55  -2.58   +inf  -460.732790    3      1      
iter:   2  16:25:05  -3.21  -3.13  -460.801029    3      1      
iter:   3  16:29:14  -3.60  -2.68  -460.761062    3      1      
iter:   4  16:33:27  -3.93  -2.78  -460.731395    3      1      
iter:   5  16:37:43  -4.18  -3.36  -460.730429    3      1      
iter:   6  16:41:49  -4.35  -3.45  -460.728278    2      1      
iter:   7  16:45:59  -4.65  -3.71  -460.727649    2      1      
iter:   8  16:50:08  -5.01  -3.69  -460.728034    3      1      
iter:   9  16:54:17  -4.90  -3.59  -460.737876    2      1      
iter:  10  16:58:34  -4.94  -2.96  -460.725537    2      1      
iter:  11  17:02:47  -5.31  -3.64  -460.726306    3      1      
iter:  12  17:07:02  -5.44  -3.95  -460.725898    2      1      
iter:  13  17:11:14  -5.64  -3.94  -460.725828    2      1      
iter:  14  17:15:19  -5.91  -4.00  -460.726016    2      1      
iter:  15  17:19:34  -6.11  -4.16  -460.725923    2      1      
iter:  16  17:23:48  -6.27  -3.82  -460.725903    2      1      
iter:  17  17:28:03  -6.15  -4.08  -460.726775    3      1      
iter:  18  17:32:13  -6.28  -4.00  -460.726060    3      1      
iter:  19  17:36:15  -6.49  -4.53  -460.726059    2      1      
iter:  20  17:39:59  -6.88  -4.81  -460.726111    2      1      
iter:  21  17:43:41  -7.04  -4.84  -460.726039    2      1      
iter:  22  17:47:20  -7.12  -4.39  -460.726095    2      1      
iter:  23  17:51:03  -7.05  -4.57  -460.726239    2      1      
iter:  24  17:54:45  -7.31  -4.55  -460.726001    2      1      
iter:  25  17:58:27  -7.28  -4.65  -460.726085    2      1      
iter:  26  18:02:10  -7.12  -4.93  -460.726129    2      1      
iter:  27  18:05:51  -7.57  -4.88  -460.726100    2      1      

Converged after 27 iterations.

Dipole moment: (-56.662138, -38.695506, 0.464965) |e|*Ang

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

Kinetic:       +102.145693
Potential:     -256.984543
External:        +0.000000
XC:            -328.274162
Entropy (-ST):   -1.815269
Local:          +23.294546
--------------------------
Free energy:   -461.633734
Extrapolated:  -460.726100

Fermi level: -5.96317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17159    0.19764
  0   331     -5.95070    0.10419
  0   332     -5.92752    0.09151
  0   333     -5.90455    0.07945

  1   330     -6.09557    0.35105
  1   331     -6.02305    0.28684
  1   332     -5.97299    0.23312
  1   333     -5.95725    0.21565


