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

User:   hao@node052.cluster
Date:   Sun Nov 28 16:09:40 2021
Arch:   x86_64
Pid:    65333
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: 98.01 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               
          ORh   N   RhO           
            O   N Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.267981    1.452559   23.147936    ( 0.0000,  0.0000,  0.0000)
  73 O      3.246601    4.726311   22.987068    ( 0.0000,  0.0000,  0.0000)
  74 N      3.239747    1.237397   24.233192    ( 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  16:14:40  +0.79   +inf  -585.396908    3      1      
iter:   2  16:18:27  -0.12  -1.03  -538.242257    36     1      
iter:   3  16:22:13  +0.39  -1.09  -1013.571965    39     1      
iter:   4  16:26:00  -0.27  -0.85  -554.739383    38     1      
iter:   5  16:29:47  -0.49  -1.16  -472.768448    37     1      
iter:   6  16:33:34  -1.27  -1.39  -464.774639    35     1      
iter:   7  16:37:21  -1.11  -1.47  -475.214947    36     1      
iter:   8  16:41:09  -1.74  -1.37  -465.058847    3      1      
iter:   9  16:44:57  -1.94  -1.49  -463.842451    36     1      
iter:  10  16:48:44  -1.79  -1.50  -464.366851    33     1      
iter:  11  16:52:31  -1.86  -1.52  -462.535875    4      1      
iter:  12  16:56:18  -2.04  -1.59  -462.664961    3      1      
iter:  13  17:00:06  -1.95  -1.66  -464.894453    3      1      
iter:  14  17:03:54  -2.13  -1.64  -463.683024    3      1      
iter:  15  17:07:41  -1.85  -1.79  -471.938168    36     1      
iter:  16  17:11:29  -1.66  -1.52  -466.779806    36     1      
iter:  17  17:15:17  -2.43  -1.70  -465.360012    3      1      
iter:  18  17:19:07  -2.41  -1.77  -462.523377    3      1      
iter:  19  17:22:56  -2.54  -2.00  -461.600021    3      1      
iter:  20  17:26:43  -2.94  -2.23  -461.275863    3      1      
iter:  21  17:30:30  -3.23  -2.43  -461.273535    3      1      
iter:  22  17:34:18  -3.58  -2.43  -461.301960    3      1      
iter:  23  17:38:07  -3.46  -2.44  -461.296506    3      1      
iter:  24  17:41:55  -3.50  -2.47  -461.280610    3      1      
iter:  25  17:45:43  -3.53  -2.59  -461.253455    3      1      
iter:  26  17:49:30  -3.71  -2.81  -461.263158    2      1      
iter:  27  17:53:17  -3.98  -2.76  -461.252941    2      1      
iter:  28  17:57:04  -4.06  -2.95  -461.247645    3      1      
iter:  29  18:00:51  -4.14  -3.07  -461.246836    2      1      
iter:  30  18:04:38  -4.43  -3.22  -461.245589    3      1      
iter:  31  18:08:26  -4.64  -3.30  -461.247152    2      1      
iter:  32  18:12:13  -4.89  -3.29  -461.245422    2      1      
iter:  33  18:15:59  -4.91  -3.26  -461.244041    2      1      
iter:  34  18:19:45  -4.91  -3.50  -461.246028    2      1      
iter:  35  18:23:31  -5.22  -3.33  -461.245282    2      1      
iter:  36  18:27:18  -5.44  -3.45  -461.244345    2      1      
iter:  37  18:31:05  -5.47  -3.49  -461.244852    2      1      
iter:  38  18:34:52  -5.42  -3.48  -461.244849    2      1      
iter:  39  18:38:39  -5.57  -3.65  -461.243234    2      1      
iter:  40  18:42:27  -6.02  -3.83  -461.243921    2      1      
iter:  41  18:46:14  -6.06  -3.73  -461.243773    2      1      
iter:  42  18:50:01  -6.06  -3.89  -461.243631    2      1      
iter:  43  18:53:48  -6.40  -3.97  -461.243739    2      1      
iter:  44  18:57:35  -6.47  -4.06  -461.244112    2      1      
iter:  45  19:01:22  -6.60  -4.19  -461.243896    2      1      
iter:  46  19:05:08  -6.81  -4.24  -461.243975    2      1      
iter:  47  19:08:55  -7.10  -4.37  -461.244056    2      1      
iter:  48  19:12:41  -7.20  -4.43  -461.243989    2      1      
iter:  49  19:16:27  -6.95  -4.45  -461.243937    2      1      
iter:  50  19:20:13  -7.61  -4.73  -461.243975    2      1      

Converged after 50 iterations.

Dipole moment: (-56.662993, -39.072638, -0.121348) |e|*Ang

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

Kinetic:        +89.521201
Potential:     -249.153319
External:        +0.000000
XC:            -324.048202
Entropy (-ST):   -1.821207
Local:          +23.346949
--------------------------
Free energy:   -462.154578
Extrapolated:  -461.243975

Fermi level: -6.47289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54016    0.14713
  0   331     -6.48783    0.11939
  0   332     -6.45716    0.10239
  0   333     -6.43121    0.08828

  1   330     -6.54932    0.30323
  1   331     -6.53543    0.28952
  1   332     -6.51830    0.27182
  1   333     -6.37857    0.12455



Forces in eV/Ang:
  0 O    -0.00010   -0.02139    1.18403
  1 Rh    0.00013   -0.01087   -0.94990
  2 Rh    0.00010    0.00038    1.09806
  3 O    -1.20292   -0.00003   -0.63003
  4 O     1.20284    0.00000   -0.62999
  5 O     0.00003   -0.00149   -0.68198
  6 O    -0.00013   -0.01939    0.66997
  7 Rh    0.00062    0.01320   -0.04035
  8 Rh    0.00038   -0.03612    0.40423
  9 O    -1.02002    0.00413    0.04244
 10 O     1.02010    0.00381    0.04267
 11 O    -0.00207   -0.02129   -0.33943
 12 O     0.00045   -0.00975   -0.00008
 13 Rh   -0.00333   -0.04025    0.00741
 14 Rh   -0.00022    0.00112   -0.00073
 15 O     0.00721    0.01015    0.00360
 16 O    -0.00362    0.00967   -0.00108
 17 O    -0.00721    0.11933    0.01603
 18 O     0.00560    0.02163   -0.00122
 19 Rh    0.00073    0.03104   -0.01778
 20 Rh    0.08193   -0.24955    0.01980
 21 O     0.04515   -0.03544   -0.09078
 22 O    -0.02747   -0.02277   -0.07490
 23 O    -0.00478    0.01617   -0.01231
 24 O    -0.00005   -0.00360    1.20642
 25 Rh    0.00018   -0.01026   -0.92840
 26 Rh    0.00011   -0.00026    1.08544
 27 O    -1.23148    0.01492   -0.63497
 28 O     1.23139    0.01490   -0.63495
 29 O    -0.00001    0.00221   -0.64548
 30 O    -0.00022    0.00596    0.74228
 31 Rh    0.00026   -0.00432   -0.02658
 32 Rh    0.00020   -0.02065    0.28689
 33 O    -1.04440    0.00672    0.02669
 34 O     1.04452    0.00678    0.02684
 35 O    -0.00201   -0.02013   -0.39765
 36 O     0.00187    0.00855   -0.00297
 37 Rh   -0.00326    0.01481   -0.01299
 38 Rh    0.00017    0.03538   -0.00517
 39 O     0.00285   -0.02537    0.00773
 40 O    -0.00185   -0.02586    0.00677
 41 O     0.00309    0.00535   -0.01021
 42 O     0.00399    0.00899    0.00587
 43 Rh    0.00106   -0.02630    0.00702
 44 Rh    0.00371   -0.07012    0.33353
 45 O    -0.01055   -0.03556    0.03097
 46 O     0.02334   -0.03928    0.04734
 47 O     0.00503    0.00599   -0.00557
 48 O    -0.00007    0.02540    1.18256
 49 Rh    0.00013    0.02099   -0.93496
 50 Rh    0.00007   -0.00017    1.09842
 51 O    -1.23112   -0.01497   -0.63426
 52 O     1.23105   -0.01498   -0.63420
 53 O    -0.00016   -0.00108   -0.71424
 54 O    -0.00016    0.01364    0.67186
 55 Rh    0.00040   -0.00854   -0.03248
 56 Rh    0.00063    0.05718    0.38370
 57 O    -1.05805   -0.01293    0.03637
 58 O     1.05806   -0.01270    0.03700
 59 O    -0.00192    0.04176   -0.35827
 60 O     0.00138    0.03023    0.00401
 61 Rh    0.00030   -0.02762   -0.00244
 62 Rh    0.00100   -0.02880   -0.00100
 63 O    -0.00294    0.01901    0.00782
 64 O     0.00514    0.02004    0.00776
 65 O     0.00042    0.03165   -0.00833
 66 O     0.00670   -0.00222    0.00128
 67 Rh    0.00229    0.02287   -0.00320
 68 Rh    0.00333   -0.00611    0.00901
 69 O    -0.00574    0.00024    0.02625
 70 O     0.00539   -0.00189    0.00806
 71 O     0.00796    0.00492   -0.00183
 72 N    -0.13539    0.26544    0.08709
 73 O     0.00400   -0.02294   -0.36138
 74 N     0.03667    0.08294   -0.09037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.266292    1.454938   23.149052    ( 0.0000,  0.0000,  0.0000)
  73 O      3.246594    4.725993   22.982017    ( 0.0000,  0.0000,  0.0000)
  74 N      3.240380    1.236605   24.231668    ( 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  21:08:44  -3.88   +inf  -461.390419    3      1      
iter:   2  21:12:31  -2.65  -2.48  -467.732021    3      1      
iter:   3  21:16:19  -2.83  -1.69  -461.500853    3      1      
iter:   4  21:20:09  -3.43  -2.40  -461.254363    3      1      
iter:   5  21:23:56  -4.37  -3.33  -461.253777    3      1      
iter:   6  21:27:44  -4.66  -3.33  -461.248695    3      1      
iter:   7  21:31:28  -5.05  -3.73  -461.247997    2      1      
iter:   8  21:35:14  -5.42  -3.77  -461.247201    2      1      
iter:   9  21:39:00  -5.89  -3.88  -461.246906    2      1      
iter:  10  21:42:47  -6.11  -4.19  -461.246693    2      1      
iter:  11  21:46:35  -6.17  -4.17  -461.246512    2      1      
iter:  12  21:50:35  -6.11  -4.40  -461.246171    2      1      
iter:  13  21:54:24  -6.88  -4.20  -461.246472    2      1      
iter:  14  21:58:10  -7.07  -4.49  -461.246438    2      1      
iter:  15  22:01:56  -6.91  -4.45  -461.246366    2      1      
iter:  16  22:05:42  -7.06  -4.62  -461.246268    2      1      
iter:  17  22:09:26  -7.31  -4.56  -461.246337    2      1      
iter:  18  22:13:12  -7.22  -4.75  -461.246354    2      1      
iter:  19  22:17:00  -7.23  -4.95  -461.246395    2      1      
iter:  20  22:20:49  -8.02  -4.95  -461.246351    2      1      

Converged after 20 iterations.

Dipole moment: (-56.662818, -39.071433, -0.118507) |e|*Ang

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

Kinetic:        +90.159147
Potential:     -249.679508
External:        +0.000000
XC:            -324.163880
Entropy (-ST):   -1.820874
Local:          +23.348328
--------------------------
Free energy:   -462.156788
Extrapolated:  -461.246351

Fermi level: -6.47034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53773    0.14719
  0   331     -6.48440    0.11891
  0   332     -6.45453    0.10234
  0   333     -6.42872    0.08832

  1   330     -6.54681    0.30328
  1   331     -6.53292    0.28957
  1   332     -6.51585    0.27194
  1   333     -6.37597    0.12451



Forces in eV/Ang:
  0 O    -0.00010   -0.02136    1.18330
  1 Rh    0.00012   -0.01087   -0.94763
  2 Rh    0.00010    0.00036    1.09753
  3 O    -1.20474   -0.00003   -0.63012
  4 O     1.20466   -0.00001   -0.63007
  5 O     0.00003   -0.00149   -0.68262
  6 O    -0.00013   -0.01931    0.67139
  7 Rh    0.00061    0.01320   -0.04028
  8 Rh    0.00037   -0.03611    0.40523
  9 O    -1.02025    0.00412    0.04294
 10 O     1.02033    0.00380    0.04319
 11 O    -0.00206   -0.02128   -0.33922
 12 O     0.00044   -0.01039   -0.00004
 13 Rh   -0.00294   -0.04013    0.00839
 14 Rh   -0.00022    0.00118    0.00008
 15 O     0.00765    0.01016    0.00397
 16 O    -0.00406    0.00964   -0.00075
 17 O    -0.00617    0.11552    0.01857
 18 O     0.00567    0.02159   -0.00199
 19 Rh    0.00062    0.03099   -0.01560
 20 Rh    0.07577   -0.24164    0.01946
 21 O     0.04254   -0.03310   -0.08480
 22 O    -0.02539   -0.02170   -0.07081
 23 O    -0.00491    0.01640   -0.00968
 24 O    -0.00005   -0.00359    1.20565
 25 Rh    0.00018   -0.01034   -0.92617
 26 Rh    0.00011   -0.00024    1.08491
 27 O    -1.23332    0.01492   -0.63507
 28 O     1.23323    0.01491   -0.63504
 29 O    -0.00000    0.00228   -0.64610
 30 O    -0.00022    0.00598    0.74366
 31 Rh    0.00025   -0.00425   -0.02653
 32 Rh    0.00022   -0.02077    0.28806
 33 O    -1.04464    0.00669    0.02712
 34 O     1.04476    0.00675    0.02728
 35 O    -0.00202   -0.02013   -0.39730
 36 O     0.00178    0.00808   -0.00311
 37 Rh   -0.00292    0.01683   -0.01297
 38 Rh    0.00018    0.03536   -0.00443
 39 O     0.00294   -0.02534    0.00793
 40 O    -0.00195   -0.02579    0.00692
 41 O     0.00310    0.00541   -0.01108
 42 O     0.00397    0.00887    0.00502
 43 Rh    0.00100   -0.02555    0.00628
 44 Rh    0.00372   -0.06843    0.22468
 45 O    -0.01113   -0.03584    0.02656
 46 O     0.02371   -0.03904    0.04162
 47 O     0.00508    0.00590   -0.00307
 48 O    -0.00006    0.02537    1.18182
 49 Rh    0.00012    0.02105   -0.93275
 50 Rh    0.00007   -0.00016    1.09792
 51 O    -1.23296   -0.01497   -0.63435
 52 O     1.23289   -0.01498   -0.63429
 53 O    -0.00015   -0.00110   -0.71497
 54 O    -0.00016    0.01354    0.67324
 55 Rh    0.00039   -0.00859   -0.03244
 56 Rh    0.00063    0.05714    0.38476
 57 O    -1.05828   -0.01288    0.03687
 58 O     1.05829   -0.01265    0.03748
 59 O    -0.00192    0.04173   -0.35798
 60 O     0.00128    0.03078    0.00384
 61 Rh    0.00037   -0.02850   -0.00249
 62 Rh    0.00101   -0.02889   -0.00010
 63 O    -0.00266    0.01901    0.00800
 64 O     0.00486    0.02005    0.00793
 65 O     0.00041    0.03148   -0.00658
 66 O     0.00666   -0.00219    0.00063
 67 Rh    0.00229    0.02207   -0.00425
 68 Rh    0.00346   -0.00251    0.01132
 69 O    -0.00634   -0.00024    0.02353
 70 O     0.00589   -0.00231    0.00539
 71 O     0.00802    0.00482    0.00053
 72 N    -0.11160    0.29302   -0.17817
 73 O     0.00982   -0.01766   -0.24226
 74 N     0.02245    0.03144    0.17284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.261497    1.462709   23.148846    ( 0.0000,  0.0000,  0.0000)
  73 O      3.246664    4.725104   22.968418    ( 0.0000,  0.0000,  0.0000)
  74 N      3.242073    1.233861   24.230682    ( 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  22:49:40  -3.21   +inf  -461.323512    3      1      
iter:   2  22:53:27  -3.17  -2.83  -461.620415    3      1      
iter:   3  22:57:15  -3.29  -2.35  -461.880212    3      1      
iter:   4  23:01:03  -3.65  -2.14  -461.265160    3      1      
iter:   5  23:04:50  -4.20  -2.99  -461.254112    3      1      
iter:   6  23:08:38  -4.94  -3.54  -461.252557    3      1      
iter:   7  23:12:25  -5.32  -3.59  -461.250717    2      1      
iter:   8  23:16:13  -5.47  -3.98  -461.249735    2      1      
iter:   9  23:19:56  -5.98  -3.87  -461.250440    2      1      
iter:  10  23:23:37  -5.50  -3.93  -461.249709    2      1      
iter:  11  23:27:18  -5.39  -3.64  -461.249445    2      1      
iter:  12  23:30:58  -5.93  -4.33  -461.249402    2      1      
iter:  13  23:34:39  -6.24  -4.44  -461.249608    2      1      
iter:  14  23:38:20  -6.69  -4.51  -461.249462    2      1      
iter:  15  23:42:01  -6.68  -4.56  -461.249641    2      1      
iter:  16  23:45:42  -6.87  -4.44  -461.249449    2      1      
iter:  17  23:49:23  -6.77  -4.05  -461.249632    2      1      
iter:  18  23:53:04  -6.92  -4.57  -461.249487    2      1      
iter:  19  23:56:45  -7.13  -4.83  -461.249533    2      1      
iter:  20  00:00:25  -7.26  -4.97  -461.249483    2      1      
iter:  21  00:03:56  -7.58  -4.93  -461.249474    2      1      

Converged after 21 iterations.

Dipole moment: (-56.663213, -39.068967, -0.109506) |e|*Ang

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

Kinetic:        +90.951412
Potential:     -250.331929
External:        +0.000000
XC:            -324.298002
Entropy (-ST):   -1.819919
Local:          +23.339005
--------------------------
Free energy:   -462.159434
Extrapolated:  -461.249474

Fermi level: -6.46259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53002    0.14722
  0   331     -6.47549    0.11826
  0   332     -6.44679    0.10235
  0   333     -6.42106    0.08837

  1   330     -6.53892    0.30314
  1   331     -6.52547    0.28987
  1   332     -6.50822    0.27206
  1   333     -6.36853    0.12479



Forces in eV/Ang:
  0 O    -0.00011   -0.02137    1.18297
  1 Rh    0.00010   -0.01091   -0.94819
  2 Rh    0.00010    0.00034    1.09816
  3 O    -1.20445   -0.00003   -0.62995
  4 O     1.20437   -0.00001   -0.62990
  5 O     0.00005   -0.00144   -0.68292
  6 O    -0.00012   -0.01930    0.67125
  7 Rh    0.00058    0.01322   -0.04045
  8 Rh    0.00034   -0.03619    0.40475
  9 O    -1.02029    0.00411    0.04274
 10 O     1.02037    0.00381    0.04301
 11 O    -0.00202   -0.02136   -0.33908
 12 O     0.00042   -0.01111    0.00078
 13 Rh   -0.00189   -0.03823    0.00764
 14 Rh   -0.00021    0.00068   -0.00003
 15 O     0.00771    0.01029    0.00445
 16 O    -0.00408    0.00964   -0.00036
 17 O    -0.00478    0.10335    0.01971
 18 O     0.00588    0.02164   -0.00134
 19 Rh    0.00072    0.03048   -0.02014
 20 Rh    0.06029   -0.21976    0.02135
 21 O     0.04093   -0.03072   -0.08126
 22 O    -0.02541   -0.02214   -0.07103
 23 O    -0.00433    0.01795   -0.00797
 24 O    -0.00004   -0.00361    1.20531
 25 Rh    0.00015   -0.01045   -0.92669
 26 Rh    0.00012   -0.00024    1.08551
 27 O    -1.23304    0.01492   -0.63492
 28 O     1.23295    0.01492   -0.63489
 29 O     0.00002    0.00238   -0.64627
 30 O    -0.00023    0.00598    0.74345
 31 Rh    0.00024   -0.00427   -0.02674
 32 Rh    0.00026   -0.02110    0.28756
 33 O    -1.04465    0.00667    0.02693
 34 O     1.04477    0.00669    0.02711
 35 O    -0.00205   -0.02015   -0.39713
 36 O     0.00151    0.00713   -0.00353
 37 Rh   -0.00193    0.02290   -0.01605
 38 Rh    0.00021    0.03536   -0.00515
 39 O     0.00277   -0.02531    0.00810
 40 O    -0.00175   -0.02568    0.00697
 41 O     0.00310    0.00560   -0.01030
 42 O     0.00385    0.00857    0.00588
 43 Rh    0.00119   -0.02402    0.00155
 44 Rh    0.00371   -0.06328   -0.12196
 45 O    -0.01041   -0.03486    0.01652
 46 O     0.02228   -0.03692    0.02916
 47 O     0.00536    0.00623    0.00136
 48 O    -0.00006    0.02542    1.18147
 49 Rh    0.00010    0.02112   -0.93325
 50 Rh    0.00007   -0.00014    1.09853
 51 O    -1.23267   -0.01497   -0.63419
 52 O     1.23261   -0.01499   -0.63414
 53 O    -0.00012   -0.00108   -0.71532
 54 O    -0.00016    0.01353    0.67310
 55 Rh    0.00036   -0.00853   -0.03264
 56 Rh    0.00063    0.05709    0.38462
 57 O    -1.05827   -0.01284    0.03672
 58 O     1.05830   -0.01260    0.03729
 59 O    -0.00193    0.04178   -0.35795
 60 O     0.00105    0.03088    0.00428
 61 Rh    0.00058   -0.03155   -0.00480
 62 Rh    0.00104   -0.02851   -0.00021
 63 O    -0.00276    0.01894    0.00814
 64 O     0.00496    0.02000    0.00806
 65 O     0.00045    0.03102   -0.00590
 66 O     0.00655   -0.00227    0.00173
 67 Rh    0.00229    0.02054   -0.01105
 68 Rh    0.00370    0.00877    0.00599
 69 O    -0.00661   -0.00168    0.02095
 70 O     0.00606   -0.00375    0.00304
 71 O     0.00836    0.00315    0.00217
 72 N    -0.05843    0.18122   -0.04018
 73 O     0.01317   -0.02435    0.17301
 74 N     0.00416    0.08991   -0.00174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.258277    1.468654   23.148195    ( 0.0000,  0.0000,  0.0000)
  73 O      3.246880    4.724227   22.964852    ( 0.0000,  0.0000,  0.0000)
  74 N      3.243072    1.232587   24.229721    ( 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  00:36:07  -3.78   +inf  -461.273094    3      1      
iter:   2  00:39:48  -3.60  -2.94  -461.938900    2      1      
iter:   3  00:43:30  -3.99  -2.12  -461.254582    2      1      
iter:   4  00:47:11  -4.37  -3.13  -461.250354    3      1      
iter:   5  00:50:51  -5.05  -3.69  -461.250478    3      1      
iter:   6  00:54:33  -5.59  -4.20  -461.250071    2      1      
iter:   7  00:58:14  -5.78  -4.12  -461.249888    2      1      
iter:   8  01:01:56  -5.75  -4.30  -461.249840    2      1      
iter:   9  01:05:37  -5.88  -4.34  -461.250016    2      1      
iter:  10  01:09:18  -6.31  -4.67  -461.249960    2      1      
iter:  11  01:12:59  -6.81  -4.72  -461.250096    2      1      
iter:  12  01:16:40  -7.30  -4.41  -461.250000    2      1      
iter:  13  01:20:21  -7.40  -4.84  -461.250059    2      1      
iter:  14  01:24:00  -7.53  -4.74  -461.249976    2      1      

Converged after 14 iterations.

Dipole moment: (-56.663874, -39.065920, -0.107724) |e|*Ang

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

Kinetic:        +90.829224
Potential:     -250.209634
External:        +0.000000
XC:            -324.294267
Entropy (-ST):   -1.819655
Local:          +23.334528
--------------------------
Free energy:   -462.159804
Extrapolated:  -461.249976

Fermi level: -6.46182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52923    0.14720
  0   331     -6.47447    0.11813
  0   332     -6.44606    0.10237
  0   333     -6.42029    0.08837

  1   330     -6.53806    0.30305
  1   331     -6.52488    0.29005
  1   332     -6.50748    0.27209
  1   333     -6.36794    0.12495



Forces in eV/Ang:
  0 O    -0.00011   -0.02133    1.18239
  1 Rh    0.00009   -0.01093   -0.95028
  2 Rh    0.00010    0.00036    1.09621
  3 O    -1.20418   -0.00004   -0.63027
  4 O     1.20410   -0.00002   -0.63022
  5 O     0.00006   -0.00140   -0.68270
  6 O    -0.00012   -0.01930    0.66988
  7 Rh    0.00056    0.01324   -0.04205
  8 Rh    0.00031   -0.03618    0.40311
  9 O    -1.02023    0.00411    0.04214
 10 O     1.02033    0.00382    0.04241
 11 O    -0.00202   -0.02136   -0.33995
 12 O     0.00039   -0.01149    0.00086
 13 Rh   -0.00131   -0.03696    0.00561
 14 Rh   -0.00018    0.00091   -0.00044
 15 O     0.00782    0.01046    0.00396
 16 O    -0.00418    0.00970   -0.00100
 17 O    -0.00228    0.09512    0.01409
 18 O     0.00577    0.02207   -0.00147
 19 Rh   -0.00044    0.03105   -0.01491
 20 Rh    0.04926   -0.20003    0.02813
 21 O     0.03711   -0.02652   -0.06868
 22 O    -0.02212   -0.02162   -0.06406
 23 O    -0.00684    0.01603   -0.00414
 24 O    -0.00003   -0.00363    1.20477
 25 Rh    0.00014   -0.01045   -0.92875
 26 Rh    0.00013   -0.00024    1.08355
 27 O    -1.23276    0.01495   -0.63524
 28 O     1.23268    0.01495   -0.63521
 29 O     0.00002    0.00243   -0.64603
 30 O    -0.00024    0.00599    0.74206
 31 Rh    0.00022   -0.00420   -0.02834
 32 Rh    0.00030   -0.02128    0.28583
 33 O    -1.04454    0.00669    0.02636
 34 O     1.04467    0.00669    0.02655
 35 O    -0.00206   -0.02018   -0.39811
 36 O     0.00136    0.00647   -0.00386
 37 Rh   -0.00133    0.02474   -0.01705
 38 Rh    0.00024    0.03533   -0.00515
 39 O     0.00273   -0.02524    0.00818
 40 O    -0.00172   -0.02554    0.00691
 41 O     0.00298    0.00542   -0.01066
 42 O     0.00392    0.00841    0.00524
 43 Rh    0.00012   -0.02561    0.00018
 44 Rh    0.00402   -0.06199   -0.19032
 45 O    -0.00829   -0.03686    0.01068
 46 O     0.02032   -0.03634    0.01955
 47 O     0.00519    0.00590    0.00409
 48 O    -0.00005    0.02543    1.18090
 49 Rh    0.00009    0.02111   -0.93531
 50 Rh    0.00007   -0.00015    1.09659
 51 O    -1.23239   -0.01500   -0.63452
 52 O     1.23232   -0.01502   -0.63446
 53 O    -0.00011   -0.00104   -0.71514
 54 O    -0.00016    0.01352    0.67174
 55 Rh    0.00034   -0.00858   -0.03426
 56 Rh    0.00064    0.05693    0.38314
 57 O    -1.05818   -0.01285    0.03617
 58 O     1.05822   -0.01259    0.03670
 59 O    -0.00194    0.04179   -0.35887
 60 O     0.00089    0.03025    0.00393
 61 Rh    0.00079   -0.03182   -0.00607
 62 Rh    0.00107   -0.02880   -0.00072
 63 O    -0.00281    0.01884    0.00814
 64 O     0.00499    0.01993    0.00803
 65 O     0.00040    0.02991   -0.00683
 66 O     0.00659   -0.00265    0.00153
 67 Rh    0.00211    0.02151   -0.01400
 68 Rh    0.00397    0.01502    0.01118
 69 O    -0.00694   -0.00103    0.01766
 70 O     0.00640   -0.00343    0.00009
 71 O     0.00813    0.00514    0.00555
 72 N    -0.04507    0.13308    0.07774
 73 O     0.01688   -0.02737    0.23411
 74 N    -0.00230    0.12178   -0.12879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.249557    1.484752   23.148726    ( 0.0000,  0.0000,  0.0000)
  73 O      3.247695    4.721525   22.959427    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245615    1.230128   24.224011    ( 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  02:28:45  -2.95   +inf  -461.363920    3      1      
iter:   2  02:32:27  -2.72  -2.54  -466.525027    3      1      
iter:   3  02:36:08  -2.92  -1.72  -461.379170    3      1      
iter:   4  02:39:50  -3.65  -2.52  -461.256015    3      1      
iter:   5  02:43:32  -4.41  -3.33  -461.255551    3      1      
iter:   6  02:47:13  -4.73  -3.41  -461.252363    3      1      
iter:   7  02:50:53  -4.97  -3.67  -461.251738    2      1      
iter:   8  02:54:35  -5.17  -3.75  -461.250944    2      1      
iter:   9  02:58:16  -5.41  -3.82  -461.250560    2      1      
iter:  10  03:01:57  -5.58  -4.10  -461.250258    2      1      
iter:  11  03:05:38  -5.66  -4.11  -461.250469    2      1      
iter:  12  03:09:20  -5.87  -4.20  -461.249928    2      1      
iter:  13  03:13:00  -6.45  -4.10  -461.250066    2      1      
iter:  14  03:16:41  -6.64  -4.35  -461.250183    2      1      
iter:  15  03:20:22  -6.67  -4.48  -461.250067    2      1      
iter:  16  03:24:03  -6.93  -4.12  -461.250055    2      1      
iter:  17  03:27:51  -7.10  -4.37  -461.250137    2      1      
iter:  18  03:31:31  -7.19  -4.46  -461.250122    2      1      
iter:  19  03:35:06  -6.89  -4.61  -461.250123    2      1      
iter:  20  03:38:37  -7.25  -4.77  -461.250279    2      1      
iter:  21  03:42:08  -7.79  -4.57  -461.250183    2      1      

Converged after 21 iterations.

Dipole moment: (-56.665006, -39.057429, -0.104939) |e|*Ang

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

Kinetic:        +91.628928
Potential:     -250.866989
External:        +0.000000
XC:            -324.438366
Entropy (-ST):   -1.819088
Local:          +23.335788
--------------------------
Free energy:   -462.159727
Extrapolated:  -461.250183

Fermi level: -6.45884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52626    0.14721
  0   331     -6.47068    0.11768
  0   332     -6.44310    0.10239
  0   333     -6.41738    0.08840

  1   330     -6.53514    0.30312
  1   331     -6.52182    0.28997
  1   332     -6.50452    0.27212
  1   333     -6.36512    0.12510



Forces in eV/Ang:
  0 O    -0.00012   -0.02127    1.18195
  1 Rh    0.00005   -0.01096   -0.94841
  2 Rh    0.00010    0.00031    1.09764
  3 O    -1.20459   -0.00003   -0.63034
  4 O     1.20451   -0.00002   -0.63028
  5 O     0.00009   -0.00143   -0.68252
  6 O    -0.00010   -0.01931    0.67127
  7 Rh    0.00049    0.01332   -0.04067
  8 Rh    0.00023   -0.03611    0.40446
  9 O    -1.02017    0.00409    0.04286
 10 O     1.02028    0.00384    0.04317
 11 O    -0.00194   -0.02137   -0.33905
 12 O     0.00034   -0.01198    0.00138
 13 Rh    0.00058   -0.03216    0.00691
 14 Rh   -0.00019    0.00055   -0.00064
 15 O     0.00822    0.01068    0.00420
 16 O    -0.00453    0.00971   -0.00087
 17 O     0.00096    0.07058    0.01490
 18 O     0.00618    0.02204   -0.00082
 19 Rh    0.00024    0.02997   -0.01819
 20 Rh    0.02009   -0.13950    0.02099
 21 O     0.03312   -0.02003   -0.06051
 22 O    -0.02087   -0.01899   -0.06114
 23 O    -0.00454    0.01833   -0.00593
 24 O    -0.00002   -0.00366    1.20431
 25 Rh    0.00009   -0.01065   -0.92689
 26 Rh    0.00014   -0.00026    1.08495
 27 O    -1.23318    0.01490   -0.63533
 28 O     1.23310    0.01491   -0.63529
 29 O     0.00005    0.00266   -0.64580
 30 O    -0.00026    0.00598    0.74347
 31 Rh    0.00020   -0.00425   -0.02689
 32 Rh    0.00037   -0.02197    0.28708
 33 O    -1.04447    0.00670    0.02699
 34 O     1.04458    0.00664    0.02721
 35 O    -0.00210   -0.02024   -0.39720
 36 O     0.00089    0.00427   -0.00313
 37 Rh    0.00076    0.03072   -0.01762
 38 Rh    0.00025    0.03534   -0.00544
 39 O     0.00254   -0.02523    0.00784
 40 O    -0.00154   -0.02542    0.00639
 41 O     0.00246    0.00579   -0.01144
 42 O     0.00366    0.00832    0.00564
 43 Rh    0.00061   -0.02529   -0.00064
 44 Rh    0.00513   -0.06198   -0.33082
 45 O    -0.00731   -0.03830    0.00592
 46 O     0.01867   -0.03546    0.01242
 47 O     0.00573    0.00520    0.00549
 48 O    -0.00004    0.02545    1.18040
 49 Rh    0.00006    0.02120   -0.93343
 50 Rh    0.00008   -0.00007    1.09800
 51 O    -1.23280   -0.01497   -0.63460
 52 O     1.23274   -0.01499   -0.63455
 53 O    -0.00007   -0.00090   -0.71515
 54 O    -0.00017    0.01354    0.67312
 55 Rh    0.00029   -0.00852   -0.03281
 56 Rh    0.00061    0.05667    0.38522
 57 O    -1.05807   -0.01283    0.03692
 58 O     1.05815   -0.01255    0.03735
 59 O    -0.00194    0.04181   -0.35794
 60 O     0.00049    0.02971    0.00392
 61 Rh    0.00138   -0.03310   -0.00696
 62 Rh    0.00110   -0.02871   -0.00082
 63 O    -0.00263    0.01878    0.00804
 64 O     0.00478    0.01995    0.00790
 65 O     0.00049    0.02991   -0.00726
 66 O     0.00632   -0.00290    0.00230
 67 Rh    0.00180    0.02104   -0.01581
 68 Rh    0.00451    0.01951    0.00774
 69 O    -0.00841   -0.00268    0.02063
 70 O     0.00829   -0.00627    0.00417
 71 O     0.00880    0.00404    0.00414
 72 N    -0.02398    0.06716   -0.18988
 73 O     0.01506   -0.02302    0.39996
 74 N    -0.04178    0.10006    0.19269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.249508    1.485061   23.147722    ( 0.0000,  0.0000,  0.0000)
  73 O      3.247897    4.721221   22.964654    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245254    1.230643   24.224557    ( 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  04:21:08  -4.11   +inf  -461.328723    3      1      
iter:   2  04:24:52  -3.05  -2.68  -464.124617    3      1      
iter:   3  04:28:38  -3.15  -1.82  -461.391625    3      1      
iter:   4  04:32:23  -3.89  -2.51  -461.266245    3      1      
iter:   5  04:36:08  -4.58  -3.12  -461.255324    3      1      
iter:   6  04:39:52  -5.13  -3.52  -461.254368    3      1      
iter:   7  04:43:37  -5.70  -3.81  -461.253088    2      1      
iter:   8  04:47:19  -5.83  -4.01  -461.252122    2      1      
iter:   9  04:51:03  -6.56  -3.88  -461.252356    2      1      
iter:  10  04:54:46  -6.53  -4.14  -461.252253    2      1      
iter:  11  04:58:27  -6.22  -4.07  -461.252060    2      1      
iter:  12  05:02:12  -6.38  -4.07  -461.251763    2      1      
iter:  13  05:05:56  -6.50  -4.06  -461.251994    2      1      
iter:  14  05:09:41  -6.85  -4.45  -461.251972    2      1      
iter:  15  05:13:13  -7.03  -4.65  -461.251946    2      1      
iter:  16  05:16:47  -7.10  -4.60  -461.252017    2      1      
iter:  17  05:20:21  -7.48  -4.61  -461.251983    2      1      

Converged after 17 iterations.

Dipole moment: (-56.665210, -39.057270, -0.108099) |e|*Ang

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

Kinetic:        +91.049675
Potential:     -250.405017
External:        +0.000000
XC:            -324.324535
Entropy (-ST):   -1.819357
Local:          +23.337572
--------------------------
Free energy:   -462.161661
Extrapolated:  -461.251983

Fermi level: -6.46232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52965    0.14716
  0   331     -6.47497    0.11813
  0   332     -6.44666    0.10243
  0   333     -6.42077    0.08835

  1   330     -6.53858    0.30307
  1   331     -6.52529    0.28997
  1   332     -6.50796    0.27207
  1   333     -6.36862    0.12511



Forces in eV/Ang:
  0 O    -0.00012   -0.02124    1.18260
  1 Rh    0.00006   -0.01103   -0.95027
  2 Rh    0.00010    0.00038    1.09560
  3 O    -1.20409   -0.00005   -0.63002
  4 O     1.20401   -0.00004   -0.62995
  5 O     0.00009   -0.00141   -0.68211
  6 O    -0.00011   -0.01931    0.66939
  7 Rh    0.00049    0.01325   -0.04200
  8 Rh    0.00022   -0.03601    0.40328
  9 O    -1.01994    0.00408    0.04221
 10 O     1.02006    0.00384    0.04252
 11 O    -0.00194   -0.02131   -0.33963
 12 O     0.00032   -0.01135    0.00130
 13 Rh    0.00049   -0.03195    0.00617
 14 Rh   -0.00016    0.00072   -0.00141
 15 O     0.00816    0.01070    0.00408
 16 O    -0.00444    0.00970   -0.00105
 17 O     0.00130    0.07045    0.01208
 18 O     0.00599    0.02213   -0.00098
 19 Rh   -0.00008    0.02976   -0.01899
 20 Rh    0.02077   -0.13772    0.02446
 21 O     0.03335   -0.02057   -0.06321
 22 O    -0.02068   -0.01972   -0.06411
 23 O    -0.00536    0.01712   -0.00630
 24 O    -0.00002   -0.00364    1.20501
 25 Rh    0.00009   -0.01050   -0.92876
 26 Rh    0.00014   -0.00021    1.08298
 27 O    -1.23269    0.01494   -0.63498
 28 O     1.23261    0.01495   -0.63493
 29 O     0.00005    0.00265   -0.64550
 30 O    -0.00027    0.00603    0.74156
 31 Rh    0.00020   -0.00410   -0.02821
 32 Rh    0.00037   -0.02179    0.28585
 33 O    -1.04424    0.00673    0.02639
 34 O     1.04436    0.00667    0.02661
 35 O    -0.00210   -0.02020   -0.39794
 36 O     0.00090    0.00447   -0.00301
 37 Rh    0.00075    0.02950   -0.01805
 38 Rh    0.00026    0.03532   -0.00627
 39 O     0.00243   -0.02529    0.00794
 40 O    -0.00142   -0.02546    0.00643
 41 O     0.00236    0.00587   -0.00978
 42 O     0.00370    0.00819    0.00575
 43 Rh    0.00023   -0.02599   -0.00073
 44 Rh    0.00573   -0.06544   -0.19819
 45 O    -0.00691   -0.03851    0.01029
 46 O     0.01877   -0.03512    0.01693
 47 O     0.00552    0.00573    0.00310
 48 O    -0.00004    0.02540    1.18109
 49 Rh    0.00006    0.02111   -0.93529
 50 Rh    0.00008   -0.00019    1.09599
 51 O    -1.23231   -0.01499   -0.63423
 52 O     1.23225   -0.01501   -0.63418
 53 O    -0.00007   -0.00092   -0.71468
 54 O    -0.00017    0.01350    0.67122
 55 Rh    0.00029   -0.00860   -0.03416
 56 Rh    0.00061    0.05642    0.38405
 57 O    -1.05787   -0.01285    0.03631
 58 O     1.05795   -0.01257    0.03674
 59 O    -0.00194    0.04171   -0.35858
 60 O     0.00050    0.02884    0.00383
 61 Rh    0.00142   -0.03195   -0.00708
 62 Rh    0.00111   -0.02887   -0.00172
 63 O    -0.00276    0.01883    0.00803
 64 O     0.00489    0.02001    0.00787
 65 O     0.00047    0.03029   -0.00821
 66 O     0.00636   -0.00278    0.00213
 67 Rh    0.00166    0.02196   -0.01540
 68 Rh    0.00455    0.01655    0.01049
 69 O    -0.00948   -0.00280    0.02394
 70 O     0.00955   -0.00673    0.00764
 71 O     0.00854    0.00459    0.00303
 72 N    -0.03465    0.04083   -0.01220
 73 O     0.00999   -0.01868    0.27202
 74 N    -0.04108    0.14739   -0.00903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.248397    1.486813   23.145474    ( 0.0000,  0.0000,  0.0000)
  73 O      3.248234    4.720498   22.972716    ( 0.0000,  0.0000,  0.0000)
  74 N      3.244596    1.231621   24.225573    ( 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  06:04:10  -3.72   +inf  -461.301607    3      1      
iter:   2  06:07:48  -3.47  -2.79  -461.416408    3      1      
iter:   3  06:11:25  -3.76  -2.46  -461.274395    3      1      
iter:   4  06:15:02  -4.19  -2.94  -461.283131    3      1      
iter:   5  06:18:39  -4.83  -2.85  -461.253236    3      1      
iter:   6  06:22:16  -5.52  -3.65  -461.252841    2      1      
iter:   7  06:25:52  -5.53  -3.76  -461.252239    3      1      
iter:   8  06:29:30  -5.88  -3.68  -461.252433    2      1      
iter:   9  06:33:07  -5.53  -3.58  -461.252340    3      1      
iter:  10  06:36:44  -5.72  -4.33  -461.252274    2      1      
iter:  11  06:40:21  -6.21  -4.45  -461.252344    2      1      
iter:  12  06:43:58  -6.35  -4.47  -461.252118    2      1      
iter:  13  06:47:35  -6.45  -4.47  -461.252249    2      1      
iter:  14  06:51:13  -6.66  -4.60  -461.252165    2      1      
iter:  15  06:54:50  -6.76  -4.75  -461.252365    2      1      
iter:  16  06:58:29  -7.06  -4.29  -461.252154    2      1      
iter:  17  07:02:06  -7.36  -4.75  -461.252236    2      1      
iter:  18  07:05:44  -7.62  -5.04  -461.252202    2      1      

Converged after 18 iterations.

Dipole moment: (-56.665457, -39.054045, -0.114845) |e|*Ang

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

Kinetic:        +89.972891
Potential:     -249.534153
External:        +0.000000
XC:            -324.122981
Entropy (-ST):   -1.820043
Local:          +23.342062
--------------------------
Free energy:   -462.162223
Extrapolated:  -461.252202

Fermi level: -6.46754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53489    0.14717
  0   331     -6.48035    0.11822
  0   332     -6.45181    0.10239
  0   333     -6.42602    0.08837

  1   330     -6.54401    0.30328
  1   331     -6.53029    0.28974
  1   332     -6.51316    0.27205
  1   333     -6.37360    0.12490



Forces in eV/Ang:
  0 O    -0.00012   -0.02122    1.18296
  1 Rh    0.00006   -0.01101   -0.94878
  2 Rh    0.00010    0.00036    1.09813
  3 O    -1.20427   -0.00004   -0.62974
  4 O     1.20419   -0.00003   -0.62968
  5 O     0.00009   -0.00144   -0.68240
  6 O    -0.00010   -0.01929    0.67039
  7 Rh    0.00048    0.01331   -0.04110
  8 Rh    0.00021   -0.03599    0.40395
  9 O    -1.02015    0.00409    0.04256
 10 O     1.02028    0.00385    0.04287
 11 O    -0.00193   -0.02132   -0.33920
 12 O     0.00032   -0.01117    0.00082
 13 Rh    0.00063   -0.03024    0.00784
 14 Rh   -0.00017    0.00064    0.00004
 15 O     0.00812    0.01071    0.00451
 16 O    -0.00441    0.00970   -0.00062
 17 O     0.00170    0.06834    0.01227
 18 O     0.00606    0.02175   -0.00171
 19 Rh   -0.00008    0.02943   -0.01838
 20 Rh    0.01799   -0.12925    0.02318
 21 O     0.03525   -0.02228   -0.06811
 22 O    -0.02292   -0.02200   -0.06980
 23 O    -0.00528    0.01711   -0.01195
 24 O    -0.00002   -0.00365    1.20537
 25 Rh    0.00009   -0.01049   -0.92726
 26 Rh    0.00014   -0.00024    1.08549
 27 O    -1.23286    0.01493   -0.63470
 28 O     1.23278    0.01494   -0.63466
 29 O     0.00005    0.00261   -0.64583
 30 O    -0.00027    0.00601    0.74262
 31 Rh    0.00020   -0.00421   -0.02736
 32 Rh    0.00038   -0.02176    0.28639
 33 O    -1.04448    0.00674    0.02667
 34 O     1.04459    0.00667    0.02689
 35 O    -0.00210   -0.02022   -0.39750
 36 O     0.00086    0.00461   -0.00231
 37 Rh    0.00100    0.02652   -0.01551
 38 Rh    0.00025    0.03519   -0.00446
 39 O     0.00261   -0.02526    0.00830
 40 O    -0.00162   -0.02545    0.00678
 41 O     0.00210    0.00587   -0.00893
 42 O     0.00370    0.00813    0.00502
 43 Rh    0.00010   -0.02660   -0.00043
 44 Rh    0.00663   -0.07005    0.01408
 45 O    -0.00487   -0.03656    0.00474
 46 O     0.01676   -0.03249    0.01119
 47 O     0.00560    0.00638   -0.00263
 48 O    -0.00004    0.02540    1.18143
 49 Rh    0.00005    0.02109   -0.93381
 50 Rh    0.00008   -0.00015    1.09850
 51 O    -1.23247   -0.01499   -0.63396
 52 O     1.23242   -0.01501   -0.63391
 53 O    -0.00007   -0.00083   -0.71502
 54 O    -0.00017    0.01349    0.67222
 55 Rh    0.00028   -0.00856   -0.03333
 56 Rh    0.00060    0.05633    0.38483
 57 O    -1.05812   -0.01286    0.03660
 58 O     1.05820   -0.01258    0.03703
 59 O    -0.00194    0.04174   -0.35816
 60 O     0.00046    0.02828    0.00338
 61 Rh    0.00155   -0.02996   -0.00495
 62 Rh    0.00111   -0.02866   -0.00010
 63 O    -0.00259    0.01880    0.00849
 64 O     0.00471    0.02001    0.00833
 65 O     0.00048    0.03057   -0.00660
 66 O     0.00635   -0.00239    0.00151
 67 Rh    0.00154    0.02266   -0.01228
 68 Rh    0.00463    0.01107    0.00619
 69 O    -0.00972   -0.00340    0.02235
 70 O     0.01000   -0.00782    0.00641
 71 O     0.00863    0.00412   -0.00172
 72 N    -0.04244   -0.07990    0.45070
 73 O     0.00029   -0.00272    0.01601
 74 N    -0.03585    0.24681   -0.47337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.240336    1.498447   23.145156    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249467    4.717202   22.989488    ( 0.0000,  0.0000,  0.0000)
  74 N      3.243934    1.234537   24.219748    ( 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  07:41:06  -2.94   +inf  -461.371893    3      1      
iter:   2  07:44:43  -2.93  -2.70  -463.234225    3      1      
iter:   3  07:48:20  -2.92  -1.91  -462.278731    3      1      
iter:   4  07:51:57  -3.49  -2.05  -461.295572    3      1      
iter:   5  07:55:34  -3.97  -2.83  -461.264613    3      1      
iter:   6  07:59:11  -4.57  -3.10  -461.258776    3      1      
iter:   7  08:02:48  -5.03  -3.30  -461.255636    2      1      
iter:   8  08:06:24  -4.88  -3.47  -461.250749    2      1      
iter:   9  08:10:02  -5.41  -3.86  -461.250931    2      1      
iter:  10  08:13:38  -5.32  -3.96  -461.250839    3      1      
iter:  11  08:17:15  -5.22  -3.92  -461.249546    2      1      
iter:  12  08:20:52  -5.48  -3.87  -461.249746    3      1      
iter:  13  08:24:29  -6.07  -3.88  -461.250270    2      1      
iter:  14  08:28:05  -6.21  -3.84  -461.249889    2      1      
iter:  15  08:31:42  -6.28  -4.35  -461.249658    2      1      
iter:  16  08:35:18  -6.23  -4.34  -461.249848    2      1      
iter:  17  08:38:47  -6.65  -4.47  -461.249689    2      1      
iter:  18  08:42:14  -6.75  -4.45  -461.249627    2      1      
iter:  19  08:45:41  -6.99  -4.34  -461.249951    2      1      
iter:  20  08:49:10  -6.83  -4.07  -461.249810    2      1      
iter:  21  08:52:37  -6.88  -4.64  -461.249645    2      1      
iter:  22  08:56:04  -7.05  -4.75  -461.249697    2      1      
iter:  23  08:59:31  -7.35  -4.79  -461.249726    2      1      
iter:  24  09:02:59  -7.44  -4.69  -461.249685    2      1      

Converged after 24 iterations.

Dipole moment: (-56.666844, -39.044195, -0.126212) |e|*Ang

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

Kinetic:        +89.242934
Potential:     -248.918015
External:        +0.000000
XC:            -324.016115
Entropy (-ST):   -1.821292
Local:          +23.352156
--------------------------
Free energy:   -462.160331
Extrapolated:  -461.249685

Fermi level: -6.47744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54476    0.14716
  0   331     -6.49118    0.11873
  0   332     -6.46178    0.10243
  0   333     -6.43584    0.08832

  1   330     -6.55419    0.30354
  1   331     -6.53976    0.28931
  1   332     -6.52298    0.27197
  1   333     -6.38331    0.12472



Forces in eV/Ang:
  0 O    -0.00014   -0.02114    1.18182
  1 Rh    0.00003   -0.01105   -0.94912
  2 Rh    0.00010    0.00037    1.09758
  3 O    -1.20446   -0.00003   -0.63050
  4 O     1.20438   -0.00003   -0.63043
  5 O     0.00012   -0.00154   -0.68225
  6 O    -0.00008   -0.01936    0.67173
  7 Rh    0.00042    0.01335   -0.04051
  8 Rh    0.00012   -0.03575    0.40445
  9 O    -1.02007    0.00408    0.04282
 10 O     1.02021    0.00387    0.04317
 11 O    -0.00185   -0.02130   -0.33868
 12 O     0.00031   -0.01036   -0.00026
 13 Rh    0.00212   -0.02620    0.00868
 14 Rh   -0.00017    0.00060   -0.00031
 15 O     0.00825    0.01089    0.00412
 16 O    -0.00448    0.00970   -0.00114
 17 O     0.00388    0.05260    0.00415
 18 O     0.00638    0.02102   -0.00195
 19 Rh   -0.00022    0.02907   -0.00876
 20 Rh   -0.00469   -0.08144    0.01777
 21 O     0.03001   -0.01443   -0.05478
 22 O    -0.02003   -0.01837   -0.06227
 23 O    -0.00457    0.01716   -0.00771
 24 O    -0.00000   -0.00367    1.20424
 25 Rh    0.00005   -0.01047   -0.92765
 26 Rh    0.00015   -0.00024    1.08497
 27 O    -1.23305    0.01491   -0.63544
 28 O     1.23297    0.01493   -0.63539
 29 O     0.00008    0.00272   -0.64585
 30 O    -0.00030    0.00600    0.74407
 31 Rh    0.00018   -0.00420   -0.02677
 32 Rh    0.00044   -0.02209    0.28656
 33 O    -1.04447    0.00679    0.02701
 34 O     1.04457    0.00667    0.02725
 35 O    -0.00213   -0.02023   -0.39681
 36 O     0.00048    0.00368   -0.00071
 37 Rh    0.00285    0.02425   -0.01279
 38 Rh    0.00027    0.03522   -0.00426
 39 O     0.00270   -0.02512    0.00801
 40 O    -0.00173   -0.02525    0.00632
 41 O     0.00123    0.00589   -0.00959
 42 O     0.00358    0.00857    0.00460
 43 Rh   -0.00030   -0.02901    0.00853
 44 Rh    0.00961   -0.08227    0.42212
 45 O    -0.00342   -0.04026    0.01469
 46 O     0.01480   -0.03254    0.01829
 47 O     0.00621    0.00435   -0.00103
 48 O    -0.00004    0.02537    1.18028
 49 Rh    0.00002    0.02102   -0.93419
 50 Rh    0.00008   -0.00014    1.09795
 51 O    -1.23265   -0.01497   -0.63470
 52 O     1.23261   -0.01500   -0.63465
 53 O    -0.00002   -0.00063   -0.71500
 54 O    -0.00017    0.01357    0.67357
 55 Rh    0.00024   -0.00856   -0.03277
 56 Rh    0.00058    0.05588    0.38582
 57 O    -1.05810   -0.01288    0.03701
 58 O     1.05821   -0.01258    0.03736
 59 O    -0.00193    0.04173   -0.35753
 60 O     0.00014    0.02663    0.00229
 61 Rh    0.00218   -0.02583   -0.00354
 62 Rh    0.00115   -0.02885   -0.00035
 63 O    -0.00234    0.01863    0.00839
 64 O     0.00442    0.01994    0.00818
 65 O     0.00052    0.03120   -0.00964
 66 O     0.00621   -0.00230    0.00051
 67 Rh    0.00112    0.02478   -0.00193
 68 Rh    0.00521    0.00068    0.01537
 69 O    -0.01260   -0.00423    0.03082
 70 O     0.01356   -0.01042    0.01625
 71 O     0.00914    0.00639    0.00183
 72 N     0.02331   -0.02894   -0.00392
 73 O    -0.00090    0.03645   -0.45905
 74 N    -0.04306    0.11515    0.04725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.234269    1.508296   23.143978    ( 0.0000,  0.0000,  0.0000)
  73 O      3.250235    4.715385   22.987384    ( 0.0000,  0.0000,  0.0000)
  74 N      3.243960    1.235229   24.217324    ( 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  09:27:31  -3.49   +inf  -461.254469    3      1      
iter:   2  09:31:07  -3.94  -3.29  -461.355706    3      1      
iter:   3  09:34:45  -4.07  -2.59  -461.291910    3      1      
iter:   4  09:38:23  -4.50  -2.71  -461.249796    3      1      
iter:   5  09:42:01  -5.10  -3.66  -461.250471    3      1      
iter:   6  09:45:40  -5.51  -4.20  -461.249929    2      1      
iter:   7  09:49:20  -5.54  -4.32  -461.249543    2      1      
iter:   8  09:52:58  -5.52  -3.92  -461.249457    2      1      
iter:   9  09:56:36  -5.85  -3.99  -461.250075    2      1      
iter:  10  10:00:16  -6.23  -4.18  -461.249812    2      1      
iter:  11  10:03:55  -6.67  -4.23  -461.249887    2      1      
iter:  12  10:07:34  -7.19  -4.62  -461.249759    2      1      
iter:  13  10:11:12  -7.13  -4.66  -461.249998    2      1      
iter:  14  10:14:51  -7.11  -4.50  -461.249922    2      1      
iter:  15  10:18:29  -7.29  -4.72  -461.249832    2      1      
iter:  16  10:22:08  -7.61  -5.21  -461.249856    2      1      

Converged after 16 iterations.

Dipole moment: (-56.667970, -39.036432, -0.126141) |e|*Ang

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

Kinetic:        +89.402117
Potential:     -249.068386
External:        +0.000000
XC:            -324.024248
Entropy (-ST):   -1.820971
Local:          +23.351146
--------------------------
Free energy:   -462.160341
Extrapolated:  -461.249856

Fermi level: -6.47718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54447    0.14714
  0   331     -6.49040    0.11844
  0   332     -6.46148    0.10241
  0   333     -6.43562    0.08835

  1   330     -6.55397    0.30358
  1   331     -6.53953    0.28934
  1   332     -6.52276    0.27201
  1   333     -6.38308    0.12476



Forces in eV/Ang:
  0 O    -0.00014   -0.02106    1.18315
  1 Rh    0.00001   -0.01107   -0.94854
  2 Rh    0.00009    0.00048    1.09801
  3 O    -1.20440   -0.00003   -0.62993
  4 O     1.20431   -0.00004   -0.62985
  5 O     0.00013   -0.00150   -0.68237
  6 O    -0.00007   -0.01931    0.67080
  7 Rh    0.00037    0.01342   -0.04071
  8 Rh    0.00007   -0.03550    0.40417
  9 O    -1.02012    0.00407    0.04270
 10 O     1.02029    0.00387    0.04306
 11 O    -0.00183   -0.02121   -0.33923
 12 O     0.00025   -0.01034    0.00007
 13 Rh    0.00321   -0.02322    0.00900
 14 Rh   -0.00016    0.00038   -0.00040
 15 O     0.00816    0.01105    0.00475
 16 O    -0.00439    0.00973   -0.00065
 17 O     0.00721    0.03786    0.00368
 18 O     0.00660    0.02077   -0.00234
 19 Rh   -0.00042    0.02792   -0.01246
 20 Rh   -0.02458   -0.04544    0.00940
 21 O     0.02862   -0.01172   -0.05290
 22 O    -0.02011   -0.01906   -0.06563
 23 O    -0.00489    0.01869   -0.01392
 24 O     0.00001   -0.00369    1.20564
 25 Rh    0.00002   -0.01040   -0.92705
 26 Rh    0.00016   -0.00025    1.08543
 27 O    -1.23301    0.01491   -0.63482
 28 O     1.23294    0.01494   -0.63477
 29 O     0.00009    0.00282   -0.64593
 30 O    -0.00031    0.00601    0.74303
 31 Rh    0.00017   -0.00404   -0.02698
 32 Rh    0.00049   -0.02244    0.28620
 33 O    -1.04455    0.00680    0.02686
 34 O     1.04464    0.00664    0.02711
 35 O    -0.00215   -0.02025   -0.39742
 36 O     0.00020    0.00249   -0.00040
 37 Rh    0.00418    0.02714   -0.01342
 38 Rh    0.00027    0.03513   -0.00455
 39 O     0.00233   -0.02514    0.00795
 40 O    -0.00142   -0.02520    0.00610
 41 O     0.00087    0.00611   -0.00886
 42 O     0.00350    0.00824    0.00474
 43 Rh   -0.00066   -0.02761    0.00671
 44 Rh    0.01092   -0.08216    0.33954
 45 O    -0.00186   -0.03982    0.00564
 46 O     0.01300   -0.02932    0.00608
 47 O     0.00635    0.00545   -0.00551
 48 O    -0.00003    0.02534    1.18157
 49 Rh    0.00000    0.02090   -0.93359
 50 Rh    0.00009   -0.00023    1.09837
 51 O    -1.23261   -0.01499   -0.63408
 52 O     1.23257   -0.01501   -0.63403
 53 O    -0.00000   -0.00058   -0.71524
 54 O    -0.00017    0.01352    0.67264
 55 Rh    0.00021   -0.00874   -0.03299
 56 Rh    0.00057    0.05547    0.38594
 57 O    -1.05816   -0.01285    0.03692
 58 O     1.05829   -0.01254    0.03721
 59 O    -0.00194    0.04162   -0.35811
 60 O    -0.00014    0.02555    0.00189
 61 Rh    0.00265   -0.02669   -0.00444
 62 Rh    0.00116   -0.02868   -0.00040
 63 O    -0.00244    0.01860    0.00849
 64 O     0.00449    0.01997    0.00824
 65 O     0.00055    0.03160   -0.00887
 66 O     0.00612   -0.00193    0.00061
 67 Rh    0.00075    0.02383   -0.00269
 68 Rh    0.00563    0.00340    0.01334
 69 O    -0.01380   -0.00539    0.03157
 70 O     0.01516   -0.01264    0.01812
 71 O     0.00935    0.00383   -0.00400
 72 N     0.10042   -0.13108    0.16463
 73 O     0.00067    0.04934   -0.35387
 74 N    -0.05940    0.17527   -0.07906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.226246    1.521400   23.142635    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251302    4.712927   22.985341    ( 0.0000,  0.0000,  0.0000)
  74 N      3.243881    1.236363   24.213844    ( 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  11:20:21  -3.26   +inf  -461.250574    2      1      
iter:   2  11:24:02  -3.92  -3.39  -461.274543    3      1      
iter:   3  11:27:42  -4.30  -2.82  -461.257534    3      1      
iter:   4  11:31:22  -4.67  -3.14  -461.247729    3      1      
iter:   5  11:35:02  -5.09  -3.74  -461.248459    2      1      
iter:   6  11:38:39  -5.20  -4.13  -461.247711    2      1      
iter:   7  11:42:18  -5.21  -4.03  -461.247888    2      1      
iter:   8  11:45:57  -5.41  -4.30  -461.247917    2      1      
iter:   9  11:49:36  -5.86  -4.34  -461.247852    2      1      
iter:  10  11:53:15  -6.25  -3.99  -461.247877    2      1      
iter:  11  11:56:53  -6.50  -4.59  -461.248060    2      1      
iter:  12  12:00:32  -6.95  -4.38  -461.247840    2      1      
iter:  13  12:04:10  -7.05  -4.61  -461.248028    2      1      
iter:  14  12:07:49  -7.18  -4.57  -461.248005    2      1      
iter:  15  12:11:28  -7.40  -4.59  -461.247965    2      1      
iter:  16  12:15:06  -7.47  -4.84  -461.247929    2      1      

Converged after 16 iterations.

Dipole moment: (-56.669515, -39.026054, -0.126148) |e|*Ang

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

Kinetic:        +89.365623
Potential:     -249.035870
External:        +0.000000
XC:            -324.018220
Entropy (-ST):   -1.820803
Local:          +23.350940
--------------------------
Free energy:   -462.158330
Extrapolated:  -461.247929

Fermi level: -6.47729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54461    0.14716
  0   331     -6.49005    0.11819
  0   332     -6.46162    0.10242
  0   333     -6.43575    0.08836

  1   330     -6.55417    0.30367
  1   331     -6.53965    0.28935
  1   332     -6.52294    0.27208
  1   333     -6.38329    0.12484



Forces in eV/Ang:
  0 O    -0.00016   -0.02087    1.18301
  1 Rh   -0.00001   -0.01104   -0.94893
  2 Rh    0.00009    0.00074    1.09766
  3 O    -1.20437   -0.00002   -0.63008
  4 O     1.20428   -0.00003   -0.63000
  5 O     0.00016   -0.00141   -0.68233
  6 O    -0.00006   -0.01918    0.67079
  7 Rh    0.00030    0.01357   -0.04064
  8 Rh   -0.00000   -0.03500    0.40410
  9 O    -1.02021    0.00407    0.04267
 10 O     1.02041    0.00390    0.04307
 11 O    -0.00176   -0.02105   -0.33912
 12 O     0.00023   -0.01038    0.00055
 13 Rh    0.00461   -0.01920    0.00947
 14 Rh   -0.00012    0.00044   -0.00006
 15 O     0.00839    0.01131    0.00498
 16 O    -0.00453    0.00979   -0.00066
 17 O     0.00945    0.01944   -0.00143
 18 O     0.00672    0.02063   -0.00229
 19 Rh   -0.00154    0.02766   -0.00860
 20 Rh   -0.04626   -0.00428    0.00586
 21 O     0.02378   -0.00502   -0.04044
 22 O    -0.01715   -0.01820   -0.06109
 23 O    -0.00713    0.01837   -0.01347
 24 O     0.00002   -0.00374    1.20566
 25 Rh   -0.00002   -0.01018   -0.92744
 26 Rh    0.00017   -0.00032    1.08519
 27 O    -1.23298    0.01498   -0.63486
 28 O     1.23292    0.01502   -0.63480
 29 O     0.00013    0.00294   -0.64596
 30 O    -0.00033    0.00598    0.74285
 31 Rh    0.00014   -0.00372   -0.02690
 32 Rh    0.00055   -0.02297    0.28596
 33 O    -1.04464    0.00686    0.02683
 34 O     1.04472    0.00666    0.02711
 35 O    -0.00219   -0.02034   -0.39733
 36 O    -0.00018    0.00127    0.00014
 37 Rh    0.00595    0.03046   -0.01355
 38 Rh    0.00031    0.03501   -0.00441
 39 O     0.00218   -0.02505    0.00795
 40 O    -0.00128   -0.02500    0.00583
 41 O     0.00014    0.00607   -0.00818
 42 O     0.00355    0.00806    0.00465
 43 Rh   -0.00193   -0.02813    0.00594
 44 Rh    0.01229   -0.08192    0.28954
 45 O     0.00140   -0.04191   -0.00194
 46 O     0.00932   -0.02590   -0.00695
 47 O     0.00677    0.00557   -0.00444
 48 O    -0.00002    0.02524    1.18136
 49 Rh   -0.00003    0.02056   -0.93396
 50 Rh    0.00009   -0.00043    1.09797
 51 O    -1.23257   -0.01508   -0.63414
 52 O     1.23254   -0.01510   -0.63410
 53 O     0.00004   -0.00054   -0.71533
 54 O    -0.00017    0.01342    0.67268
 55 Rh    0.00016   -0.00912   -0.03294
 56 Rh    0.00056    0.05482    0.38642
 57 O    -1.05824   -0.01290    0.03696
 58 O     1.05840   -0.01257    0.03716
 59 O    -0.00195    0.04150   -0.35800
 60 O    -0.00047    0.02431    0.00178
 61 Rh    0.00326   -0.02696   -0.00500
 62 Rh    0.00121   -0.02882    0.00005
 63 O    -0.00241    0.01843    0.00853
 64 O     0.00441    0.01991    0.00822
 65 O     0.00052    0.03140   -0.00905
 66 O     0.00612   -0.00195    0.00066
 67 Rh    0.00037    0.02405   -0.00277
 68 Rh    0.00610    0.00850    0.01724
 69 O    -0.01539   -0.00586    0.03248
 70 O     0.01735   -0.01482    0.02047
 71 O     0.00951    0.00405   -0.00334
 72 N     0.16118   -0.24739    0.25603
 73 O    -0.00171    0.06311   -0.30051
 74 N    -0.06035    0.20742   -0.20206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.220965    1.528981   23.143339    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252192    4.711618   22.977837    ( 0.0000,  0.0000,  0.0000)
  74 N      3.242689    1.239193   24.208836    ( 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  13:23:11  -3.38   +inf  -461.391568    3      1      
iter:   2  13:26:48  -2.69  -2.50  -466.411059    3      1      
iter:   3  13:30:25  -2.81  -1.74  -461.837213    3      1      
iter:   4  13:34:12  -3.43  -2.19  -461.262115    3      1      
iter:   5  13:37:49  -4.28  -3.17  -461.260694    3      1      
iter:   6  13:41:25  -4.72  -3.18  -461.253466    3      1      
iter:   7  13:45:03  -4.93  -3.51  -461.251499    2      1      
iter:   8  13:48:40  -5.08  -3.55  -461.249928    2      1      
iter:   9  13:52:16  -5.36  -3.67  -461.249188    3      1      
iter:  10  13:55:53  -5.56  -3.94  -461.248975    2      1      
iter:  11  13:59:30  -5.65  -3.85  -461.248790    3      1      
iter:  12  14:03:07  -5.79  -4.11  -461.248214    2      1      
iter:  13  14:06:43  -6.61  -4.12  -461.248486    2      1      
iter:  14  14:10:20  -6.53  -4.35  -461.248543    2      1      
iter:  15  14:13:49  -6.29  -4.35  -461.248334    2      1      
iter:  16  14:17:15  -6.59  -4.01  -461.248317    2      1      
iter:  17  14:20:42  -6.80  -4.34  -461.248425    2      1      
iter:  18  14:24:09  -6.86  -4.44  -461.248395    2      1      
iter:  19  14:27:36  -6.68  -4.58  -461.248431    2      1      
iter:  20  14:31:03  -7.44  -4.90  -461.248505    2      1      

Converged after 20 iterations.

Dipole moment: (-56.670086, -39.018543, -0.120817) |e|*Ang

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

Kinetic:        +90.545061
Potential:     -249.985579
External:        +0.000000
XC:            -324.248580
Entropy (-ST):   -1.820075
Local:          +23.350632
--------------------------
Free energy:   -462.158543
Extrapolated:  -461.248505

Fermi level: -6.47311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54040    0.14715
  0   331     -6.48547    0.11797
  0   332     -6.45749    0.10245
  0   333     -6.43156    0.08836

  1   330     -6.54985    0.30354
  1   331     -6.53564    0.28952
  1   332     -6.51877    0.27209
  1   333     -6.37939    0.12510



Forces in eV/Ang:
  0 O    -0.00016   -0.02099    1.18309
  1 Rh   -0.00002   -0.01118   -0.94994
  2 Rh    0.00009    0.00039    1.09542
  3 O    -1.20437   -0.00004   -0.63033
  4 O     1.20428   -0.00006   -0.63024
  5 O     0.00018   -0.00150   -0.68167
  6 O    -0.00006   -0.01935    0.66955
  7 Rh    0.00026    0.01344   -0.04178
  8 Rh   -0.00006   -0.03559    0.40323
  9 O    -1.02001    0.00403    0.04237
 10 O     1.02023    0.00388    0.04279
 11 O    -0.00174   -0.02129   -0.33998
 12 O     0.00014   -0.01104    0.00076
 13 Rh    0.00543   -0.01764    0.00813
 14 Rh   -0.00010    0.00001   -0.00174
 15 O     0.00852    0.01140    0.00392
 16 O    -0.00465    0.00976   -0.00179
 17 O     0.01378    0.00951   -0.00301
 18 O     0.00676    0.02112   -0.00157
 19 Rh   -0.00146    0.02717   -0.01083
 20 Rh   -0.06480    0.02358   -0.00633
 21 O     0.02092   -0.00141   -0.03196
 22 O    -0.01496   -0.01638   -0.05573
 23 O    -0.00632    0.01891   -0.01161
 24 O     0.00003   -0.00372    1.20556
 25 Rh   -0.00005   -0.01060   -0.92844
 26 Rh    0.00018   -0.00023    1.08282
 27 O    -1.23298    0.01490   -0.63527
 28 O     1.23291    0.01495   -0.63521
 29 O     0.00012    0.00310   -0.64517
 30 O    -0.00034    0.00604    0.74183
 31 Rh    0.00014   -0.00407   -0.02798
 32 Rh    0.00059   -0.02311    0.28513
 33 O    -1.04439    0.00684    0.02649
 34 O     1.04446    0.00660    0.02678
 35 O    -0.00220   -0.02030   -0.39809
 36 O    -0.00039   -0.00022    0.00010
 37 Rh    0.00708    0.03339   -0.01561
 38 Rh    0.00032    0.03519   -0.00604
 39 O     0.00194   -0.02506    0.00697
 40 O    -0.00110   -0.02496    0.00471
 41 O    -0.00028    0.00645   -0.01117
 42 O     0.00341    0.00789    0.00506
 43 Rh   -0.00218   -0.02817    0.00446
 44 Rh    0.01343   -0.07991    0.12271
 45 O     0.00187   -0.04552   -0.00216
 46 O     0.00943   -0.02740   -0.00818
 47 O     0.00659    0.00478   -0.00089
 48 O    -0.00002    0.02536    1.18150
 49 Rh   -0.00004    0.02106   -0.93494
 50 Rh    0.00009   -0.00016    1.09582
 51 O    -1.23256   -0.01498   -0.63451
 52 O     1.23254   -0.01501   -0.63447
 53 O     0.00005   -0.00046   -0.71481
 54 O    -0.00017    0.01353    0.67138
 55 Rh    0.00014   -0.00860   -0.03401
 56 Rh    0.00054    0.05519    0.38583
 57 O    -1.05799   -0.01283    0.03670
 58 O     1.05816   -0.01249    0.03685
 59 O    -0.00194    0.04167   -0.35880
 60 O    -0.00070    0.02456    0.00171
 61 Rh    0.00369   -0.02809   -0.00775
 62 Rh    0.00124   -0.02865   -0.00182
 63 O    -0.00241    0.01842    0.00755
 64 O     0.00438    0.01997    0.00719
 65 O     0.00053    0.03079   -0.01159
 66 O     0.00598   -0.00243    0.00128
 67 Rh   -0.00018    0.02429   -0.00661
 68 Rh    0.00654    0.01433    0.01658
 69 O    -0.01555   -0.00582    0.03314
 70 O     0.01803   -0.01598    0.02227
 71 O     0.00960    0.00439   -0.00115
 72 N     0.12402   -0.07079   -0.27591
 73 O    -0.01248    0.04392   -0.14820
 74 N    -0.06362    0.10515    0.35975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.215327    1.537753   23.141825    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253047    4.710103   22.971945    ( 0.0000,  0.0000,  0.0000)
  74 N      3.241615    1.241490   24.205957    ( 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  15:31:08  -3.45   +inf  -461.403381    2      1      
iter:   2  15:34:48  -2.61  -2.46  -468.520601    3      1      
iter:   3  15:38:28  -2.82  -1.66  -461.430668    3      1      
iter:   4  15:42:05  -3.49  -2.46  -461.252845    3      1      
iter:   5  15:45:41  -4.42  -3.38  -461.253383    3      1      
iter:   6  15:49:18  -4.65  -3.37  -461.249059    3      1      
iter:   7  15:52:56  -5.07  -3.65  -461.248304    2      1      
iter:   8  15:56:35  -5.39  -3.95  -461.247554    2      1      
iter:   9  16:00:15  -5.82  -4.04  -461.247430    2      1      
iter:  10  16:03:53  -6.02  -4.15  -461.247144    2      1      
iter:  11  16:07:31  -5.97  -4.25  -461.247200    2      1      
iter:  12  16:11:10  -6.32  -4.38  -461.246876    2      1      
iter:  13  16:14:48  -6.52  -4.34  -461.247026    2      1      
iter:  14  16:18:26  -6.86  -4.67  -461.247071    2      1      
iter:  15  16:21:55  -7.11  -4.53  -461.247021    2      1      
iter:  16  16:25:23  -7.42  -4.63  -461.247003    2      1      

Converged after 16 iterations.

Dipole moment: (-56.671252, -39.011502, -0.117060) |e|*Ang

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

Kinetic:        +90.807641
Potential:     -250.184293
External:        +0.000000
XC:            -324.304051
Entropy (-ST):   -1.819764
Local:          +23.343583
--------------------------
Free energy:   -462.156885
Extrapolated:  -461.247003

Fermi level: -6.46961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53696    0.14718
  0   331     -6.48105    0.11747
  0   332     -6.45397    0.10244
  0   333     -6.42816    0.08841

  1   330     -6.54639    0.30358
  1   331     -6.53223    0.28961
  1   332     -6.51534    0.27217
  1   333     -6.37598    0.12518



Forces in eV/Ang:
  0 O    -0.00017   -0.02097    1.18220
  1 Rh   -0.00003   -0.01126   -0.94807
  2 Rh    0.00009    0.00037    1.09767
  3 O    -1.20502   -0.00005   -0.62957
  4 O     1.20493   -0.00007   -0.62947
  5 O     0.00020   -0.00145   -0.68327
  6 O    -0.00005   -0.01935    0.67082
  7 Rh    0.00021    0.01343   -0.04159
  8 Rh   -0.00012   -0.03559    0.40380
  9 O    -1.02016    0.00402    0.04227
 10 O     1.02040    0.00388    0.04271
 11 O    -0.00169   -0.02136   -0.33924
 12 O     0.00014   -0.01169    0.00191
 13 Rh    0.00628   -0.01536    0.00930
 14 Rh   -0.00009   -0.00013   -0.00045
 15 O     0.00850    0.01155    0.00487
 16 O    -0.00456    0.00978   -0.00102
 17 O     0.01498   -0.00167   -0.00589
 18 O     0.00666    0.02104   -0.00080
 19 Rh   -0.00321    0.02652   -0.00832
 20 Rh   -0.07696    0.04427   -0.01533
 21 O     0.01733    0.00311   -0.02197
 22 O    -0.01235   -0.01697   -0.05254
 23 O    -0.00993    0.01756   -0.00837
 24 O     0.00004   -0.00374    1.20474
 25 Rh   -0.00008   -0.01062   -0.92655
 26 Rh    0.00019   -0.00020    1.08498
 27 O    -1.23364    0.01489   -0.63452
 28 O     1.23358    0.01494   -0.63445
 29 O     0.00015    0.00320   -0.64676
 30 O    -0.00036    0.00601    0.74310
 31 Rh    0.00013   -0.00402   -0.02782
 32 Rh    0.00063   -0.02336    0.28557
 33 O    -1.04455    0.00683    0.02631
 34 O     1.04462    0.00655    0.02662
 35 O    -0.00223   -0.02027   -0.39728
 36 O    -0.00063   -0.00076    0.00071
 37 Rh    0.00829    0.03616   -0.01462
 38 Rh    0.00036    0.03517   -0.00488
 39 O     0.00169   -0.02497    0.00808
 40 O    -0.00086   -0.02482    0.00563
 41 O    -0.00091    0.00614   -0.00604
 42 O     0.00359    0.00771    0.00580
 43 Rh   -0.00404   -0.02751   -0.00094
 44 Rh    0.01369   -0.07413   -0.03323
 45 O     0.00515   -0.04675   -0.01691
 46 O     0.00604   -0.02301   -0.02791
 47 O     0.00687    0.00595    0.00232
 48 O    -0.00001    0.02538    1.18063
 49 Rh   -0.00006    0.02109   -0.93303
 50 Rh    0.00009   -0.00016    1.09805
 51 O    -1.23322   -0.01495   -0.63374
 52 O     1.23319   -0.01498   -0.63371
 53 O     0.00008   -0.00044   -0.71650
 54 O    -0.00017    0.01354    0.67261
 55 Rh    0.00011   -0.00859   -0.03383
 56 Rh    0.00053    0.05498    0.38669
 57 O    -1.05815   -0.01278    0.03654
 58 O     1.05833   -0.01244    0.03664
 59 O    -0.00196    0.04168   -0.35813
 60 O    -0.00091    0.02421    0.00223
 61 Rh    0.00415   -0.02857   -0.00664
 62 Rh    0.00128   -0.02862   -0.00047
 63 O    -0.00262    0.01829    0.00866
 64 O     0.00455    0.01993    0.00824
 65 O     0.00045    0.03004   -0.00976
 66 O     0.00607   -0.00256    0.00241
 67 Rh   -0.00051    0.02409   -0.01066
 68 Rh    0.00699    0.02181    0.01935
 69 O    -0.01727   -0.00618    0.02884
 70 O     0.02027   -0.01798    0.01920
 71 O     0.00944    0.00463    0.00204
 72 N     0.20915   -0.18962   -0.23893
 73 O    -0.01930    0.03270    0.03103
 74 N    -0.03754    0.11059    0.26827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.212346    1.542406   23.140259    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253694    4.708932   22.968326    ( 0.0000,  0.0000,  0.0000)
  74 N      3.239969    1.244972   24.203115    ( 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  17:28:02  -3.84   +inf  -461.296442    3      1      
iter:   2  17:31:40  -3.09  -2.71  -463.710306    3      1      
iter:   3  17:35:17  -3.23  -1.88  -461.319805    3      1      
iter:   4  17:38:55  -3.98  -2.63  -461.248858    3      1      
iter:   5  17:42:32  -4.95  -3.46  -461.248746    3      1      
iter:   6  17:46:09  -5.39  -3.59  -461.246976    2      1      
iter:   7  17:49:46  -5.59  -3.91  -461.246336    2      1      
iter:   8  17:53:23  -5.93  -4.04  -461.245897    2      1      
iter:   9  17:57:00  -6.20  -4.16  -461.245785    2      1      
iter:  10  18:00:37  -6.34  -4.35  -461.245791    2      1      
iter:  11  18:04:13  -6.25  -4.27  -461.245751    2      1      
iter:  12  18:07:51  -6.65  -4.50  -461.245599    2      1      
iter:  13  18:11:27  -6.93  -4.56  -461.245764    2      1      
iter:  14  18:15:04  -7.01  -4.57  -461.245574    2      1      
iter:  15  18:18:42  -7.25  -4.72  -461.245630    2      1      
iter:  16  18:22:11  -7.81  -4.77  -461.245628    2      1      

Converged after 16 iterations.

Dipole moment: (-56.671419, -39.004766, -0.114560) |e|*Ang

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

Kinetic:        +91.338778
Potential:     -250.622860
External:        +0.000000
XC:            -324.396052
Entropy (-ST):   -1.819500
Local:          +23.344256
--------------------------
Free energy:   -462.155379
Extrapolated:  -461.245628

Fermi level: -6.46772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53509    0.14718
  0   331     -6.47886    0.11729
  0   332     -6.45207    0.10243
  0   333     -6.42629    0.08841

  1   330     -6.54448    0.30355
  1   331     -6.53050    0.28977
  1   332     -6.51353    0.27224
  1   333     -6.37423    0.12530



Forces in eV/Ang:
  0 O    -0.00017   -0.02102    1.18310
  1 Rh   -0.00004   -0.01126   -0.95029
  2 Rh    0.00009    0.00027    1.09572
  3 O    -1.20426   -0.00004   -0.62997
  4 O     1.20417   -0.00007   -0.62987
  5 O     0.00021   -0.00151   -0.68235
  6 O    -0.00005   -0.01941    0.66940
  7 Rh    0.00018    0.01348   -0.04179
  8 Rh   -0.00015   -0.03583    0.40307
  9 O    -1.02024    0.00402    0.04220
 10 O     1.02049    0.00389    0.04264
 11 O    -0.00168   -0.02148   -0.33995
 12 O     0.00006   -0.01188    0.00204
 13 Rh    0.00671   -0.01318    0.00914
 14 Rh   -0.00009   -0.00049   -0.00039
 15 O     0.00849    0.01160    0.00497
 16 O    -0.00455    0.00976   -0.00094
 17 O     0.01776   -0.00781   -0.00608
 18 O     0.00673    0.02119   -0.00098
 19 Rh   -0.00260    0.02584   -0.01305
 20 Rh   -0.08781    0.06126   -0.03001
 21 O     0.01814    0.00239   -0.02450
 22 O    -0.01358   -0.01792   -0.05568
 23 O    -0.00829    0.01823   -0.01260
 24 O     0.00004   -0.00375    1.20551
 25 Rh   -0.00009   -0.01079   -0.92874
 26 Rh    0.00019   -0.00022    1.08301
 27 O    -1.23287    0.01486   -0.63500
 28 O     1.23281    0.01491   -0.63492
 29 O     0.00015    0.00323   -0.64579
 30 O    -0.00036    0.00603    0.74172
 31 Rh    0.00012   -0.00424   -0.02801
 32 Rh    0.00065   -0.02346    0.28480
 33 O    -1.04459    0.00680    0.02619
 34 O     1.04465    0.00650    0.02651
 35 O    -0.00224   -0.02032   -0.39795
 36 O    -0.00076   -0.00158    0.00078
 37 Rh    0.00897    0.03683   -0.01563
 38 Rh    0.00034    0.03513   -0.00494
 39 O     0.00162   -0.02506    0.00805
 40 O    -0.00084   -0.02489    0.00553
 41 O    -0.00118    0.00660   -0.00929
 42 O     0.00345    0.00752    0.00529
 43 Rh   -0.00374   -0.02756   -0.00310
 44 Rh    0.01448   -0.07353   -0.10343
 45 O     0.00668   -0.04726   -0.02082
 46 O     0.00493   -0.02284   -0.03123
 47 O     0.00672    0.00604    0.00077
 48 O    -0.00001    0.02545    1.18150
 49 Rh   -0.00007    0.02123   -0.93524
 50 Rh    0.00009   -0.00004    1.09611
 51 O    -1.23244   -0.01494   -0.63422
 52 O     1.23242   -0.01497   -0.63418
 53 O     0.00008   -0.00032   -0.71565
 54 O    -0.00017    0.01359    0.67123
 55 Rh    0.00010   -0.00839   -0.03404
 56 Rh    0.00052    0.05513    0.38623
 57 O    -1.05820   -0.01275    0.03649
 58 O     1.05839   -0.01240    0.03656
 59 O    -0.00195    0.04182   -0.35880
 60 O    -0.00106    0.02414    0.00234
 61 Rh    0.00443   -0.02938   -0.00817
 62 Rh    0.00128   -0.02823   -0.00053
 63 O    -0.00254    0.01835    0.00862
 64 O     0.00445    0.02004    0.00816
 65 O     0.00049    0.03017   -0.01015
 66 O     0.00594   -0.00264    0.00222
 67 Rh   -0.00089    0.02452   -0.01278
 68 Rh    0.00717    0.02397    0.01132
 69 O    -0.01686   -0.00661    0.02915
 70 O     0.02036   -0.01928    0.02030
 71 O     0.00958    0.00398   -0.00134
 72 N     0.19136   -0.13871   -0.31240
 73 O    -0.01894    0.03145    0.11324
 74 N    -0.04665    0.09709    0.41780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.210722    1.545443   23.138027    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254169    4.708126   22.963616    ( 0.0000,  0.0000,  0.0000)
  74 N      3.237902    1.248416   24.202399    ( 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  19:09:20  -3.91   +inf  -461.314234    3      1      
iter:   2  19:12:57  -3.02  -2.66  -464.326007    3      1      
iter:   3  19:16:34  -3.20  -1.81  -461.277574    2      1      
iter:   4  19:20:11  -4.28  -2.76  -461.251886    2      1      
iter:   5  19:23:55  -4.84  -3.33  -461.246113    3      1      
iter:   6  19:27:32  -5.28  -3.74  -461.246704    3      1      
iter:   7  19:31:09  -5.74  -3.78  -461.245529    3      1      
iter:   8  19:34:46  -5.91  -4.21  -461.245067    2      1      
iter:   9  19:38:23  -6.30  -4.17  -461.245058    2      1      
iter:  10  19:42:00  -6.17  -4.22  -461.247012    2      1      
iter:  11  19:45:28  -6.09  -3.53  -461.244905    2      1      
iter:  12  19:48:54  -6.34  -4.40  -461.245071    2      1      
iter:  13  19:52:21  -6.82  -4.40  -461.244957    2      1      
iter:  14  19:55:48  -6.75  -4.44  -461.244889    2      1      
iter:  15  19:59:15  -7.19  -4.81  -461.244988    2      1      
iter:  16  20:02:42  -7.46  -4.59  -461.244874    2      1      

Converged after 16 iterations.

Dipole moment: (-56.671682, -38.998803, -0.112700) |e|*Ang

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

Kinetic:        +91.429822
Potential:     -250.690623
External:        +0.000000
XC:            -324.413037
Entropy (-ST):   -1.819086
Local:          +23.338506
--------------------------
Free energy:   -462.154417
Extrapolated:  -461.244874

Fermi level: -6.46586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53325    0.14719
  0   331     -6.47644    0.11698
  0   332     -6.45024    0.10245
  0   333     -6.42451    0.08846

  1   330     -6.54261    0.30354
  1   331     -6.52863    0.28976
  1   332     -6.51167    0.27224
  1   333     -6.37252    0.12543



Forces in eV/Ang:
  0 O    -0.00018   -0.02095    1.18348
  1 Rh   -0.00003   -0.01128   -0.94830
  2 Rh    0.00009    0.00035    1.09656
  3 O    -1.20468   -0.00004   -0.62968
  4 O     1.20459   -0.00007   -0.62958
  5 O     0.00021   -0.00143   -0.68237
  6 O    -0.00004   -0.01934    0.67032
  7 Rh    0.00017    0.01352   -0.04094
  8 Rh   -0.00017   -0.03570    0.40412
  9 O    -1.02014    0.00402    0.04258
 10 O     1.02040    0.00390    0.04303
 11 O    -0.00166   -0.02141   -0.33922
 12 O     0.00008   -0.01225    0.00254
 13 Rh    0.00685   -0.01162    0.00890
 14 Rh   -0.00009   -0.00043   -0.00032
 15 O     0.00876    0.01161    0.00517
 16 O    -0.00479    0.00975   -0.00074
 17 O     0.01758   -0.01085   -0.01211
 18 O     0.00680    0.02126   -0.00112
 19 Rh   -0.00250    0.02613   -0.01049
 20 Rh   -0.09026    0.06361   -0.02675
 21 O     0.01769    0.00215   -0.02165
 22 O    -0.01350   -0.01841   -0.05301
 23 O    -0.00771    0.01853   -0.00838
 24 O     0.00005   -0.00376    1.20598
 25 Rh   -0.00010   -0.01072   -0.92676
 26 Rh    0.00019   -0.00022    1.08387
 27 O    -1.23330    0.01488   -0.63467
 28 O     1.23324    0.01494   -0.63460
 29 O     0.00015    0.00321   -0.64585
 30 O    -0.00037    0.00603    0.74255
 31 Rh    0.00012   -0.00414   -0.02714
 32 Rh    0.00066   -0.02346    0.28595
 33 O    -1.04450    0.00683    0.02660
 34 O     1.04455    0.00653    0.02691
 35 O    -0.00224   -0.02034   -0.39722
 36 O    -0.00078   -0.00102    0.00079
 37 Rh    0.00930    0.03804   -0.01746
 38 Rh    0.00034    0.03512   -0.00500
 39 O     0.00176   -0.02497    0.00801
 40 O    -0.00098   -0.02482    0.00548
 41 O    -0.00156    0.00683   -0.00853
 42 O     0.00343    0.00734    0.00510
 43 Rh   -0.00387   -0.02741   -0.00186
 44 Rh    0.01442   -0.07238   -0.22782
 45 O     0.00781   -0.04783   -0.02471
 46 O     0.00390   -0.02236   -0.03446
 47 O     0.00692    0.00539    0.00374
 48 O    -0.00001    0.02540    1.18188
 49 Rh   -0.00008    0.02115   -0.93326
 50 Rh    0.00009   -0.00011    1.09693
 51 O    -1.23287   -0.01496   -0.63389
 52 O     1.23285   -0.01499   -0.63386
 53 O     0.00009   -0.00034   -0.71570
 54 O    -0.00017    0.01351    0.67214
 55 Rh    0.00009   -0.00850   -0.03319
 56 Rh    0.00051    0.05489    0.38747
 57 O    -1.05812   -0.01278    0.03689
 58 O     1.05832   -0.01243    0.03694
 59 O    -0.00194    0.04176   -0.35808
 60 O    -0.00106    0.02379    0.00267
 61 Rh    0.00459   -0.03050   -0.00891
 62 Rh    0.00128   -0.02828   -0.00045
 63 O    -0.00244    0.01825    0.00877
 64 O     0.00433    0.01998    0.00830
 65 O     0.00051    0.02970   -0.00940
 66 O     0.00592   -0.00270    0.00218
 67 Rh   -0.00108    0.02410   -0.01507
 68 Rh    0.00730    0.02980    0.01372
 69 O    -0.01727   -0.00684    0.02775
 70 O     0.02117   -0.02033    0.01949
 71 O     0.00970    0.00445    0.00123
 72 N     0.19714   -0.19407   -0.16223
 73 O    -0.01066    0.02985    0.27069
 74 N    -0.03797    0.12523    0.25503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.208919    1.548574   23.136404    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254727    4.707223   22.961020    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235884    1.251848   24.201084    ( 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  20:49:35  -4.10   +inf  -461.268010    2      1      
iter:   2  20:53:12  -3.42  -2.87  -462.446414    3      1      
iter:   3  20:56:50  -3.54  -2.02  -461.268929    3      1      
iter:   4  21:00:27  -4.43  -2.82  -461.245490    3      1      
iter:   5  21:04:05  -5.35  -3.61  -461.245096    3      1      
iter:   6  21:07:42  -5.87  -3.87  -461.244341    2      1      
iter:   7  21:11:19  -6.05  -4.17  -461.243900    2      1      
iter:   8  21:14:57  -6.42  -4.47  -461.243671    2      1      
iter:   9  21:18:34  -6.61  -4.46  -461.243579    2      1      
iter:  10  21:22:12  -6.67  -4.30  -461.243784    2      1      
iter:  11  21:25:40  -6.81  -4.28  -461.243720    2      1      
iter:  12  21:29:07  -7.05  -4.61  -461.243630    2      1      
iter:  13  21:32:34  -7.23  -4.82  -461.243678    2      1      
iter:  14  21:36:01  -7.49  -4.93  -461.243590    2      1      

Converged after 14 iterations.

Dipole moment: (-56.671998, -38.992932, -0.111401) |e|*Ang

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

Kinetic:        +91.599621
Potential:     -250.825482
External:        +0.000000
XC:            -324.446991
Entropy (-ST):   -1.819002
Local:          +23.338763
--------------------------
Free energy:   -462.153091
Extrapolated:  -461.243590

Fermi level: -6.46457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53199    0.14721
  0   331     -6.47462    0.11669
  0   332     -6.44891    0.10243
  0   333     -6.42330    0.08850

  1   330     -6.54134    0.30356
  1   331     -6.52740    0.28982
  1   332     -6.51040    0.27227
  1   333     -6.37128    0.12548



Forces in eV/Ang:
  0 O    -0.00018   -0.02104    1.18286
  1 Rh   -0.00003   -0.01133   -0.94882
  2 Rh    0.00009    0.00019    1.09747
  3 O    -1.20444   -0.00005   -0.62992
  4 O     1.20434   -0.00008   -0.62982
  5 O     0.00021   -0.00149   -0.68250
  6 O    -0.00004   -0.01939    0.67048
  7 Rh    0.00015    0.01350   -0.04111
  8 Rh   -0.00020   -0.03599    0.40371
  9 O    -1.02026    0.00401    0.04262
 10 O     1.02052    0.00389    0.04308
 11 O    -0.00165   -0.02156   -0.33925
 12 O     0.00007   -0.01260    0.00245
 13 Rh    0.00701   -0.01003    0.00906
 14 Rh   -0.00009   -0.00061    0.00006
 15 O     0.00880    0.01164    0.00517
 16 O    -0.00483    0.00976   -0.00078
 17 O     0.01850   -0.01433   -0.01328
 18 O     0.00678    0.02133   -0.00085
 19 Rh   -0.00299    0.02601   -0.01064
 20 Rh   -0.09375    0.07121   -0.03148
 21 O     0.01739    0.00244   -0.01932
 22 O    -0.01344   -0.01946   -0.05267
 23 O    -0.00873    0.01815   -0.00994
 24 O     0.00005   -0.00376    1.20527
 25 Rh   -0.00010   -0.01090   -0.92721
 26 Rh    0.00020   -0.00021    1.08475
 27 O    -1.23305    0.01484   -0.63500
 28 O     1.23299    0.01490   -0.63493
 29 O     0.00015    0.00323   -0.64598
 30 O    -0.00037    0.00603    0.74281
 31 Rh    0.00012   -0.00437   -0.02732
 32 Rh    0.00067   -0.02345    0.28563
 33 O    -1.04458    0.00678    0.02656
 34 O     1.04463    0.00646    0.02688
 35 O    -0.00225   -0.02033   -0.39735
 36 O    -0.00084   -0.00127    0.00065
 37 Rh    0.00969    0.03810   -0.01742
 38 Rh    0.00034    0.03515   -0.00431
 39 O     0.00178   -0.02499    0.00813
 40 O    -0.00103   -0.02486    0.00553
 41 O    -0.00187    0.00697   -0.00825
 42 O     0.00349    0.00732    0.00513
 43 Rh   -0.00457   -0.02729   -0.00337
 44 Rh    0.01457   -0.07010   -0.28698
 45 O     0.00958   -0.04795   -0.03017
 46 O     0.00238   -0.02035   -0.04068
 47 O     0.00701    0.00573    0.00425
 48 O    -0.00001    0.02550    1.18127
 49 Rh   -0.00009    0.02136   -0.93373
 50 Rh    0.00009    0.00003    1.09785
 51 O    -1.23261   -0.01491   -0.63420
 52 O     1.23259   -0.01495   -0.63417
 53 O     0.00010   -0.00024   -0.71590
 54 O    -0.00017    0.01356    0.67230
 55 Rh    0.00009   -0.00824   -0.03337
 56 Rh    0.00050    0.05505    0.38721
 57 O    -1.05822   -0.01271    0.03689
 58 O     1.05841   -0.01235    0.03693
 59 O    -0.00194    0.04189   -0.35816
 60 O    -0.00112    0.02382    0.00251
 61 Rh    0.00481   -0.03096   -0.00930
 62 Rh    0.00129   -0.02814   -0.00005
 63 O    -0.00246    0.01826    0.00897
 64 O     0.00432    0.02003    0.00846
 65 O     0.00049    0.02950   -0.00921
 66 O     0.00594   -0.00291    0.00238
 67 Rh   -0.00133    0.02405   -0.01572
 68 Rh    0.00751    0.03211    0.01201
 69 O    -0.01758   -0.00716    0.02764
 70 O     0.02185   -0.02166    0.02018
 71 O     0.00965    0.00451    0.00105
 72 N     0.18451   -0.20393   -0.12010
 73 O    -0.00075    0.03360    0.33735
 74 N    -0.04253    0.11337    0.25008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.208356    1.549685   23.134957    ( 0.0000,  0.0000,  0.0000)
  73 O      3.255351    4.706684   22.960055    ( 0.0000,  0.0000,  0.0000)
  74 N      3.233190    1.255756   24.200896    ( 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  22:30:01  -4.26   +inf  -461.247777    3      1      
iter:   2  22:33:41  -4.71  -3.50  -461.253205    3      1      
iter:   3  22:37:19  -4.89  -2.98  -461.246616    3      1      
iter:   4  22:40:57  -5.24  -3.33  -461.244199    3      1      
iter:   5  22:44:34  -5.78  -3.54  -461.243868    2      1      
iter:   6  22:48:12  -6.19  -4.60  -461.243725    1      1      
iter:   7  22:51:50  -6.22  -4.54  -461.243723    2      1      
iter:   8  22:55:27  -6.53  -4.81  -461.243745    2      1      
iter:   9  22:59:04  -6.98  -4.86  -461.243696    2      1      
iter:  10  23:02:42  -7.28  -4.77  -461.243772    2      1      
iter:  11  23:06:10  -7.49  -5.03  -461.243779    2      1      

Converged after 11 iterations.

Dipole moment: (-56.672032, -38.987917, -0.111413) |e|*Ang

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

Kinetic:        +91.645598
Potential:     -250.866174
External:        +0.000000
XC:            -324.451865
Entropy (-ST):   -1.818834
Local:          +23.338080
--------------------------
Free energy:   -462.153196
Extrapolated:  -461.243779

Fermi level: -6.46426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53165    0.14720
  0   331     -6.47411    0.11658
  0   332     -6.44861    0.10244
  0   333     -6.42302    0.08852

  1   330     -6.54101    0.30355
  1   331     -6.52701    0.28975
  1   332     -6.51006    0.27224
  1   333     -6.37102    0.12553



Forces in eV/Ang:
  0 O    -0.00018   -0.02092    1.18285
  1 Rh   -0.00003   -0.01129   -0.94802
  2 Rh    0.00009    0.00042    1.09827
  3 O    -1.20448   -0.00004   -0.63009
  4 O     1.20438   -0.00006   -0.62999
  5 O     0.00022   -0.00135   -0.68259
  6 O    -0.00003   -0.01926    0.67106
  7 Rh    0.00015    0.01359   -0.04076
  8 Rh   -0.00022   -0.03554    0.40408
  9 O    -1.02015    0.00404    0.04266
 10 O     1.02043    0.00392    0.04311
 11 O    -0.00164   -0.02125   -0.33951
 12 O     0.00005   -0.01233    0.00168
 13 Rh    0.00691   -0.00905    0.00795
 14 Rh   -0.00010    0.00001   -0.00027
 15 O     0.00901    0.01164    0.00474
 16 O    -0.00504    0.00977   -0.00119
 17 O     0.01840   -0.01448   -0.01603
 18 O     0.00681    0.02167   -0.00147
 19 Rh   -0.00270    0.02608   -0.01226
 20 Rh   -0.09308    0.07127   -0.03173
 21 O     0.01809    0.00150   -0.02067
 22 O    -0.01425   -0.01994   -0.05345
 23 O    -0.00808    0.01893   -0.00965
 24 O     0.00005   -0.00378    1.20536
 25 Rh   -0.00010   -0.01069   -0.92640
 26 Rh    0.00020   -0.00024    1.08567
 27 O    -1.23308    0.01495   -0.63503
 28 O     1.23302    0.01501   -0.63496
 29 O     0.00015    0.00318   -0.64607
 30 O    -0.00037    0.00602    0.74331
 31 Rh    0.00013   -0.00399   -0.02687
 32 Rh    0.00068   -0.02347    0.28616
 33 O    -1.04445    0.00691    0.02669
 34 O     1.04449    0.00659    0.02701
 35 O    -0.00224   -0.02039   -0.39754
 36 O    -0.00081   -0.00103   -0.00008
 37 Rh    0.00983    0.03836   -0.01942
 38 Rh    0.00032    0.03501   -0.00489
 39 O     0.00192   -0.02482    0.00772
 40 O    -0.00120   -0.02472    0.00511
 41 O    -0.00219    0.00717   -0.00952
 42 O     0.00350    0.00712    0.00457
 43 Rh   -0.00460   -0.02675   -0.00327
 44 Rh    0.01485   -0.07103   -0.30733
 45 O     0.01039   -0.04804   -0.03148
 46 O     0.00197   -0.01984   -0.04017
 47 O     0.00714    0.00540    0.00424
 48 O    -0.00001    0.02540    1.18124
 49 Rh   -0.00009    0.02111   -0.93292
 50 Rh    0.00009   -0.00016    1.09862
 51 O    -1.23264   -0.01504   -0.63425
 52 O     1.23263   -0.01507   -0.63422
 53 O     0.00010   -0.00033   -0.71600
 54 O    -0.00017    0.01344    0.67287
 55 Rh    0.00009   -0.00871   -0.03297
 56 Rh    0.00048    0.05461    0.38764
 57 O    -1.05811   -0.01287    0.03700
 58 O     1.05830   -0.01251    0.03704
 59 O    -0.00194    0.04162   -0.35839
 60 O    -0.00111    0.02345    0.00189
 61 Rh    0.00497   -0.03190   -0.01074
 62 Rh    0.00128   -0.02861   -0.00043
 63 O    -0.00230    0.01807    0.00866
 64 O     0.00413    0.01988    0.00812
 65 O     0.00048    0.02918   -0.00983
 66 O     0.00593   -0.00318    0.00176
 67 Rh   -0.00155    0.02349   -0.01680
 68 Rh    0.00758    0.03280    0.01141
 69 O    -0.01728   -0.00752    0.02765
 70 O     0.02207   -0.02304    0.02105
 71 O     0.00971    0.00410    0.00084
 72 N     0.17395   -0.20756   -0.07391
 73 O     0.00401    0.03448    0.36282
 74 N    -0.06591    0.14485    0.21047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.209168    1.548697   23.133731    ( 0.0000,  0.0000,  0.0000)
  73 O      3.255940    4.706482   22.959606    ( 0.0000,  0.0000,  0.0000)
  74 N      3.229619    1.260068   24.201571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:48  -4.05   +inf  -461.254418    2      1      
iter:   2  00:14:26  -3.88  -3.10  -461.611165    2      1      
iter:   3  00:18:04  -4.12  -2.26  -461.247472    2      1      
iter:   4  00:21:41  -4.72  -3.56  -461.245449    3      1      
iter:   5  00:25:18  -5.39  -4.21  -461.245099    2      1      
iter:   6  00:28:56  -5.75  -4.38  -461.245206    2      1      
iter:   7  00:32:32  -6.07  -4.74  -461.245051    2      1      
iter:   8  00:36:10  -6.25  -4.51  -461.244998    2      1      
iter:   9  00:39:46  -6.49  -4.63  -461.245066    2      1      
iter:  10  00:43:24  -6.64  -4.59  -461.245050    2      1      
iter:  11  00:47:02  -7.07  -5.00  -461.245065    2      1      
iter:  12  00:50:40  -7.46  -5.17  -461.245102    2      1      

Converged after 12 iterations.

Dipole moment: (-56.671989, -38.983363, -0.111437) |e|*Ang

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

Kinetic:        +91.615207
Potential:     -250.841180
External:        +0.000000
XC:            -324.448260
Entropy (-ST):   -1.818786
Local:          +23.338524
--------------------------
Free energy:   -462.154495
Extrapolated:  -461.245102

Fermi level: -6.46457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53195    0.14719
  0   331     -6.47452    0.11664
  0   332     -6.44894    0.10244
  0   333     -6.42334    0.08852

  1   330     -6.54128    0.30351
  1   331     -6.52737    0.28979
  1   332     -6.51036    0.27223
  1   333     -6.37143    0.12561



Forces in eV/Ang:
  0 O    -0.00018   -0.02100    1.18272
  1 Rh   -0.00001   -0.01133   -0.94903
  2 Rh    0.00008    0.00035    1.09754
  3 O    -1.20428   -0.00005   -0.63020
  4 O     1.20418   -0.00008   -0.63010
  5 O     0.00021   -0.00142   -0.68281
  6 O    -0.00003   -0.01935    0.67017
  7 Rh    0.00015    0.01357   -0.04162
  8 Rh   -0.00023   -0.03574    0.40318
  9 O    -1.02016    0.00402    0.04220
 10 O     1.02043    0.00390    0.04265
 11 O    -0.00164   -0.02144   -0.33976
 12 O     0.00009   -0.01263    0.00150
 13 Rh    0.00654   -0.00868    0.00760
 14 Rh   -0.00012   -0.00035   -0.00082
 15 O     0.00893    0.01157    0.00444
 16 O    -0.00499    0.00976   -0.00142
 17 O     0.01829   -0.01159   -0.01665
 18 O     0.00683    0.02140   -0.00122
 19 Rh   -0.00265    0.02620   -0.01260
 20 Rh   -0.08751    0.06297   -0.02930
 21 O     0.01978   -0.00089   -0.02348
 22 O    -0.01568   -0.02097   -0.05473
 23 O    -0.00734    0.01875   -0.00913
 24 O     0.00005   -0.00377    1.20521
 25 Rh   -0.00009   -0.01069   -0.92744
 26 Rh    0.00019   -0.00023    1.08493
 27 O    -1.23289    0.01491   -0.63518
 28 O     1.23283    0.01496   -0.63512
 29 O     0.00013    0.00313   -0.64625
 30 O    -0.00037    0.00604    0.74239
 31 Rh    0.00014   -0.00413   -0.02787
 32 Rh    0.00067   -0.02328    0.28525
 33 O    -1.04445    0.00679    0.02622
 34 O     1.04449    0.00648    0.02652
 35 O    -0.00225   -0.02037   -0.39788
 36 O    -0.00072   -0.00060   -0.00009
 37 Rh    0.00966    0.03707   -0.02004
 38 Rh    0.00030    0.03506   -0.00538
 39 O     0.00193   -0.02497    0.00738
 40 O    -0.00123   -0.02497    0.00481
 41 O    -0.00266    0.00748   -0.00912
 42 O     0.00354    0.00718    0.00484
 43 Rh   -0.00476   -0.02710   -0.00269
 44 Rh    0.01510   -0.07143   -0.32342
 45 O     0.01071   -0.04836   -0.03143
 46 O     0.00225   -0.02008   -0.03701
 47 O     0.00750    0.00522    0.00480
 48 O    -0.00001    0.02546    1.18112
 49 Rh   -0.00008    0.02116   -0.93397
 50 Rh    0.00009   -0.00011    1.09791
 51 O    -1.23245   -0.01498   -0.63439
 52 O     1.23243   -0.01502   -0.63436
 53 O     0.00008   -0.00026   -0.71619
 54 O    -0.00017    0.01351    0.67199
 55 Rh    0.00010   -0.00855   -0.03398
 56 Rh    0.00045    0.05475    0.38672
 57 O    -1.05813   -0.01274    0.03652
 58 O     1.05832   -0.01239    0.03657
 59 O    -0.00193    0.04180   -0.35867
 60 O    -0.00098    0.02378    0.00191
 61 Rh    0.00505   -0.03202   -0.01129
 62 Rh    0.00126   -0.02825   -0.00101
 63 O    -0.00239    0.01823    0.00841
 64 O     0.00421    0.02007    0.00785
 65 O     0.00053    0.02923   -0.00998
 66 O     0.00594   -0.00295    0.00201
 67 Rh   -0.00177    0.02383   -0.01738
 68 Rh    0.00777    0.03344    0.01123
 69 O    -0.01721   -0.00683    0.02797
 70 O     0.02245   -0.02346    0.02203
 71 O     0.00968    0.00457    0.00139
 72 N     0.17177   -0.21798   -0.02919
 73 O     0.00337    0.03560    0.37991
 74 N    -0.06307    0.15518    0.14671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.216734    1.537406   23.131727    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256220    4.707971   22.963408    ( 0.0000,  0.0000,  0.0000)
  74 N      3.222947    1.267030   24.206960    ( 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  02:02:18  -2.95   +inf  -461.295002    3      1      
iter:   2  02:05:57  -3.17  -2.81  -462.586700    3      1      
iter:   3  02:09:36  -3.30  -1.99  -461.374197    3      1      
iter:   4  02:13:16  -3.91  -2.53  -461.259700    3      1      
iter:   5  02:16:56  -4.50  -3.31  -461.253927    3      1      
iter:   6  02:20:33  -4.84  -3.66  -461.253349    2      1      
iter:   7  02:24:10  -5.13  -3.94  -461.252405    3      1      
iter:   8  02:27:48  -5.23  -3.78  -461.251594    3      1      
iter:   9  02:31:25  -5.32  -3.68  -461.251538    2      1      
iter:  10  02:35:01  -5.34  -3.83  -461.251589    2      1      
iter:  11  02:38:39  -5.85  -4.37  -461.251410    2      1      
iter:  12  02:42:16  -6.10  -4.36  -461.251922    2      1      
iter:  13  02:45:53  -6.45  -4.09  -461.251801    2      1      
iter:  14  02:49:30  -6.72  -4.30  -461.251761    2      1      
iter:  15  02:53:07  -6.58  -4.03  -461.251633    2      1      
iter:  16  02:56:45  -6.87  -4.71  -461.251693    2      1      
iter:  17  03:00:23  -6.95  -4.66  -461.251515    2      1      
iter:  18  03:03:51  -7.62  -4.47  -461.251557    2      1      

Converged after 18 iterations.

Dipole moment: (-56.670905, -38.982424, -0.114213) |e|*Ang

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

Kinetic:        +91.017526
Potential:     -250.367882
External:        +0.000000
XC:            -324.330746
Entropy (-ST):   -1.819136
Local:          +23.339113
--------------------------
Free energy:   -462.161125
Extrapolated:  -461.251557

Fermi level: -6.46667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53410    0.14721
  0   331     -6.47699    0.11684
  0   332     -6.45097    0.10240
  0   333     -6.42547    0.08854

  1   330     -6.54341    0.30354
  1   331     -6.52939    0.28971
  1   332     -6.51246    0.27223
  1   333     -6.37335    0.12546



Forces in eV/Ang:
  0 O    -0.00016   -0.02102    1.18324
  1 Rh    0.00003   -0.01130   -0.94823
  2 Rh    0.00008    0.00037    1.09818
  3 O    -1.20444   -0.00005   -0.62985
  4 O     1.20434   -0.00007   -0.62975
  5 O     0.00018   -0.00142   -0.68269
  6 O    -0.00005   -0.01931    0.67107
  7 Rh    0.00021    0.01355   -0.04019
  8 Rh   -0.00018   -0.03583    0.40447
  9 O    -1.02025    0.00404    0.04271
 10 O     1.02051    0.00388    0.04311
 11 O    -0.00170   -0.02141   -0.33928
 12 O     0.00014   -0.01237    0.00169
 13 Rh    0.00463   -0.01102    0.00860
 14 Rh   -0.00011   -0.00015    0.00051
 15 O     0.00891    0.01131    0.00499
 16 O    -0.00504    0.00969   -0.00070
 17 O     0.01486    0.00742   -0.01398
 18 O     0.00657    0.02158   -0.00169
 19 Rh   -0.00231    0.02664   -0.01399
 20 Rh   -0.05882    0.01515   -0.01788
 21 O     0.02533   -0.00906   -0.03731
 22 O    -0.01927   -0.02457   -0.06192
 23 O    -0.00685    0.01841   -0.01268
 24 O     0.00003   -0.00374    1.20569
 25 Rh   -0.00005   -0.01063   -0.92667
 26 Rh    0.00018   -0.00023    1.08557
 27 O    -1.23303    0.01491   -0.63483
 28 O     1.23297    0.01496   -0.63477
 29 O     0.00010    0.00290   -0.64623
 30 O    -0.00035    0.00606    0.74326
 31 Rh    0.00016   -0.00419   -0.02644
 32 Rh    0.00062   -0.02263    0.28680
 33 O    -1.04453    0.00680    0.02670
 34 O     1.04458    0.00656    0.02698
 35 O    -0.00220   -0.02034   -0.39745
 36 O    -0.00025    0.00129    0.00034
 37 Rh    0.00778    0.03166   -0.01917
 38 Rh    0.00024    0.03503   -0.00414
 39 O     0.00237   -0.02495    0.00797
 40 O    -0.00165   -0.02514    0.00555
 41 O    -0.00276    0.00788   -0.00842
 42 O     0.00365    0.00703    0.00441
 43 Rh   -0.00506   -0.02688   -0.00187
 44 Rh    0.01619   -0.07445   -0.21688
 45 O     0.01164   -0.04517   -0.03135
 46 O     0.00289   -0.01967   -0.02992
 47 O     0.00685    0.00572    0.00082
 48 O    -0.00003    0.02541    1.18165
 49 Rh   -0.00005    0.02118   -0.93325
 50 Rh    0.00009   -0.00014    1.09853
 51 O    -1.23259   -0.01498   -0.63403
 52 O     1.23257   -0.01501   -0.63400
 53 O     0.00004   -0.00030   -0.71593
 54 O    -0.00016    0.01345    0.67288
 55 Rh    0.00016   -0.00855   -0.03255
 56 Rh    0.00043    0.05495    0.38755
 57 O    -1.05828   -0.01279    0.03694
 58 O     1.05842   -0.01246    0.03708
 59 O    -0.00191    0.04177   -0.35818
 60 O    -0.00057    0.02446    0.00295
 61 Rh    0.00466   -0.03153   -0.00959
 62 Rh    0.00122   -0.02819    0.00031
 63 O    -0.00234    0.01831    0.00906
 64 O     0.00415    0.02011    0.00849
 65 O     0.00052    0.02959   -0.00782
 66 O     0.00614   -0.00279    0.00165
 67 Rh   -0.00197    0.02396   -0.01612
 68 Rh    0.00740    0.02954    0.00641
 69 O    -0.01523   -0.00631    0.02581
 70 O     0.02080   -0.02313    0.01991
 71 O     0.00940    0.00434   -0.00203
 72 N     0.13637   -0.22399    0.30123
 73 O    -0.00920    0.03496    0.26206
 74 N    -0.02660    0.21964   -0.21754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.221556    1.530418   23.130459    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256552    4.708788   22.965347    ( 0.0000,  0.0000,  0.0000)
  74 N      3.217647    1.273028   24.210035    ( 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  03:47:55  -3.27   +inf  -461.334223    3      1      
iter:   2  03:51:33  -2.95  -2.63  -464.784906    3      1      
iter:   3  03:55:11  -3.16  -1.78  -461.281252    3      1      
iter:   4  03:58:48  -4.03  -2.91  -461.260832    3      1      
iter:   5  04:02:25  -4.49  -3.29  -461.256087    3      1      
iter:   6  04:06:02  -4.88  -3.58  -461.255772    3      1      
iter:   7  04:09:40  -5.37  -3.93  -461.254828    2      1      
iter:   8  04:13:19  -5.57  -4.07  -461.254068    2      1      
iter:   9  04:16:56  -5.91  -3.92  -461.254223    2      1      
iter:  10  04:20:33  -5.93  -4.19  -461.254144    2      1      
iter:  11  04:24:10  -5.93  -4.35  -461.253806    2      1      
iter:  12  04:27:47  -6.09  -4.26  -461.254238    2      1      
iter:  13  04:31:25  -6.70  -4.09  -461.254043    2      1      
iter:  14  04:35:03  -7.06  -4.50  -461.254073    2      1      
iter:  15  04:38:40  -7.08  -4.40  -461.254020    2      1      
iter:  16  04:42:08  -7.16  -4.65  -461.254181    2      1      
iter:  17  04:45:34  -7.28  -4.43  -461.254040    2      1      
iter:  18  04:49:01  -7.51  -4.93  -461.254044    2      1      

Converged after 18 iterations.

Dipole moment: (-56.670156, -38.979472, -0.116189) |e|*Ang

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

Kinetic:        +90.654451
Potential:     -250.070301
External:        +0.000000
XC:            -324.268587
Entropy (-ST):   -1.819260
Local:          +23.340023
--------------------------
Free energy:   -462.163674
Extrapolated:  -461.254044

Fermi level: -6.46864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53602    0.14719
  0   331     -6.47943    0.11710
  0   332     -6.45299    0.10244
  0   333     -6.42742    0.08853

  1   330     -6.54527    0.30343
  1   331     -6.53133    0.28969
  1   332     -6.51435    0.27215
  1   333     -6.37537    0.12551



Forces in eV/Ang:
  0 O    -0.00015   -0.02107    1.18279
  1 Rh    0.00006   -0.01128   -0.94878
  2 Rh    0.00008    0.00038    1.09758
  3 O    -1.20432   -0.00005   -0.63008
  4 O     1.20422   -0.00006   -0.63000
  5 O     0.00016   -0.00141   -0.68253
  6 O    -0.00005   -0.01934    0.67119
  7 Rh    0.00024    0.01357   -0.04044
  8 Rh   -0.00016   -0.03590    0.40441
  9 O    -1.02004    0.00405    0.04285
 10 O     1.02028    0.00387    0.04323
 11 O    -0.00174   -0.02137   -0.33905
 12 O     0.00019   -0.01217    0.00157
 13 Rh    0.00337   -0.01253    0.00775
 14 Rh   -0.00013    0.00001    0.00010
 15 O     0.00877    0.01113    0.00480
 16 O    -0.00499    0.00969   -0.00072
 17 O     0.01310    0.01995   -0.01474
 18 O     0.00657    0.02154   -0.00113
 19 Rh   -0.00209    0.02746   -0.01376
 20 Rh   -0.04007   -0.01476   -0.00812
 21 O     0.02856   -0.01402   -0.04296
 22 O    -0.02142   -0.02616   -0.06355
 23 O    -0.00646    0.01832   -0.01069
 24 O     0.00003   -0.00374    1.20523
 25 Rh   -0.00002   -0.01057   -0.92720
 26 Rh    0.00017   -0.00024    1.08496
 27 O    -1.23292    0.01490   -0.63506
 28 O     1.23286    0.01494   -0.63501
 29 O     0.00007    0.00274   -0.64611
 30 O    -0.00033    0.00607    0.74339
 31 Rh    0.00018   -0.00423   -0.02666
 32 Rh    0.00058   -0.02226    0.28692
 33 O    -1.04431    0.00678    0.02691
 34 O     1.04435    0.00657    0.02716
 35 O    -0.00218   -0.02033   -0.39727
 36 O     0.00007    0.00247    0.00047
 37 Rh    0.00663    0.02800   -0.01952
 38 Rh    0.00020    0.03503   -0.00457
 39 O     0.00251   -0.02489    0.00787
 40 O    -0.00184   -0.02525    0.00558
 41 O    -0.00296    0.00811   -0.00855
 42 O     0.00378    0.00718    0.00515
 43 Rh   -0.00516   -0.02711    0.00046
 44 Rh    0.01633   -0.07546   -0.16950
 45 O     0.01100   -0.04429   -0.02634
 46 O     0.00428   -0.02022   -0.02030
 47 O     0.00701    0.00530    0.00241
 48 O    -0.00003    0.02543    1.18122
 49 Rh   -0.00003    0.02117   -0.93383
 50 Rh    0.00008   -0.00012    1.09793
 51 O    -1.23248   -0.01496   -0.63427
 52 O     1.23245   -0.01499   -0.63424
 53 O     0.00001   -0.00032   -0.71568
 54 O    -0.00016    0.01348    0.67303
 55 Rh    0.00021   -0.00857   -0.03278
 56 Rh    0.00041    0.05509    0.38713
 57 O    -1.05810   -0.01280    0.03708
 58 O     1.05821   -0.01248    0.03728
 59 O    -0.00189    0.04176   -0.35792
 60 O    -0.00026    0.02484    0.00345
 61 Rh    0.00448   -0.03144   -0.01003
 62 Rh    0.00119   -0.02821   -0.00020
 63 O    -0.00247    0.01832    0.00909
 64 O     0.00428    0.02011    0.00850
 65 O     0.00051    0.02950   -0.00840
 66 O     0.00626   -0.00276    0.00205
 67 Rh   -0.00205    0.02393   -0.01502
 68 Rh    0.00728    0.02780    0.00807
 69 O    -0.01455   -0.00537    0.02705
 70 O     0.02046   -0.02281    0.02155
 71 O     0.00931    0.00475    0.00024
 72 N     0.07577   -0.16868    0.47331
 73 O    -0.01503    0.03319    0.20037
 74 N     0.00919    0.22089   -0.36404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.229880    1.518661   23.132078    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256322    4.710753   22.967576    ( 0.0000,  0.0000,  0.0000)
  74 N      3.211508    1.280843   24.214201    ( 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  05:34:13  -2.97   +inf  -461.256104    3      1      
iter:   2  05:37:50  -3.58  -3.34  -461.357219    3      1      
iter:   3  05:41:27  -3.97  -2.57  -461.260786    2      1      
iter:   4  05:45:04  -4.31  -3.50  -461.257847    3      1      
iter:   5  05:48:41  -4.64  -3.65  -461.257377    2      1      
iter:   6  05:52:19  -4.83  -3.97  -461.257622    2      1      
iter:   7  05:55:57  -5.02  -3.98  -461.257295    2      1      
iter:   8  05:59:34  -5.32  -4.24  -461.257506    2      1      
iter:   9  06:03:12  -5.60  -4.13  -461.257010    2      1      
iter:  10  06:06:49  -5.90  -4.04  -461.257298    2      1      
iter:  11  06:10:27  -6.17  -4.53  -461.257080    2      1      
iter:  12  06:14:06  -6.49  -4.05  -461.257184    2      1      
iter:  13  06:17:45  -6.80  -4.49  -461.257235    2      1      
iter:  14  06:21:24  -6.79  -4.73  -461.257081    2      1      
iter:  15  06:25:03  -6.81  -4.48  -461.257271    2      1      
iter:  16  06:28:30  -7.01  -4.81  -461.257186    2      1      
iter:  17  06:31:56  -7.61  -5.02  -461.257218    2      1      

Converged after 17 iterations.

Dipole moment: (-56.669132, -38.980407, -0.115905) |e|*Ang

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

Kinetic:        +90.697738
Potential:     -250.098972
External:        +0.000000
XC:            -324.287653
Entropy (-ST):   -1.819474
Local:          +23.341406
--------------------------
Free energy:   -462.166955
Extrapolated:  -461.257218

Fermi level: -6.46828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53563    0.14718
  0   331     -6.47927    0.11721
  0   332     -6.45255    0.10239
  0   333     -6.42706    0.08853

  1   330     -6.54487    0.30339
  1   331     -6.53098    0.28969
  1   332     -6.51394    0.27210
  1   333     -6.37485    0.12535



Forces in eV/Ang:
  0 O    -0.00014   -0.02107    1.18263
  1 Rh    0.00011   -0.01117   -0.94848
  2 Rh    0.00008    0.00053    1.09797
  3 O    -1.20448   -0.00004   -0.63022
  4 O     1.20438   -0.00004   -0.63015
  5 O     0.00014   -0.00132   -0.68239
  6 O    -0.00007   -0.01927    0.67119
  7 Rh    0.00031    0.01359   -0.04042
  8 Rh   -0.00009   -0.03570    0.40453
  9 O    -1.02018    0.00408    0.04275
 10 O     1.02041    0.00387    0.04309
 11 O    -0.00181   -0.02120   -0.33906
 12 O     0.00025   -0.01190    0.00137
 13 Rh    0.00134   -0.01666    0.00778
 14 Rh   -0.00014    0.00067    0.00034
 15 O     0.00860    0.01094    0.00404
 16 O    -0.00488    0.00974   -0.00130
 17 O     0.00897    0.04099   -0.01208
 18 O     0.00624    0.02192   -0.00122
 19 Rh   -0.00227    0.02846   -0.01185
 20 Rh   -0.00760   -0.06521    0.00286
 21 O     0.03137   -0.01844   -0.04735
 22 O    -0.02187   -0.02585   -0.06142
 23 O    -0.00741    0.01754   -0.00991
 24 O     0.00001   -0.00375    1.20514
 25 Rh    0.00003   -0.01035   -0.92690
 26 Rh    0.00016   -0.00029    1.08540
 27 O    -1.23308    0.01495   -0.63511
 28 O     1.23301    0.01498   -0.63506
 29 O     0.00004    0.00254   -0.64595
 30 O    -0.00031    0.00602    0.74334
 31 Rh    0.00021   -0.00404   -0.02659
 32 Rh    0.00051   -0.02188    0.28720
 33 O    -1.04447    0.00680    0.02681
 34 O     1.04452    0.00666    0.02703
 35 O    -0.00214   -0.02035   -0.39722
 36 O     0.00060    0.00412   -0.00005
 37 Rh    0.00452    0.02429   -0.01827
 38 Rh    0.00017    0.03501   -0.00422
 39 O     0.00270   -0.02488    0.00749
 40 O    -0.00202   -0.02543    0.00539
 41 O    -0.00273    0.00803   -0.00890
 42 O     0.00400    0.00732    0.00491
 43 Rh   -0.00551   -0.02670    0.00332
 44 Rh    0.01613   -0.07556   -0.10915
 45 O     0.00907   -0.04420   -0.02001
 46 O     0.00737   -0.02301   -0.00840
 47 O     0.00648    0.00490    0.00208
 48 O    -0.00004    0.02539    1.18107
 49 Rh    0.00000    0.02095   -0.93355
 50 Rh    0.00008   -0.00024    1.09830
 51 O    -1.23264   -0.01503   -0.63435
 52 O     1.23261   -0.01506   -0.63432
 53 O    -0.00003   -0.00050   -0.71545
 54 O    -0.00016    0.01344    0.67307
 55 Rh    0.00027   -0.00887   -0.03269
 56 Rh    0.00040    0.05526    0.38667
 57 O    -1.05829   -0.01287    0.03689
 58 O     1.05835   -0.01257    0.03719
 59 O    -0.00189    0.04165   -0.35788
 60 O     0.00019    0.02587    0.00370
 61 Rh    0.00395   -0.03159   -0.00875
 62 Rh    0.00115   -0.02863   -0.00004
 63 O    -0.00255    0.01834    0.00868
 64 O     0.00438    0.02007    0.00810
 65 O     0.00045    0.02928   -0.00824
 66 O     0.00651   -0.00302    0.00169
 67 Rh   -0.00197    0.02356   -0.01203
 68 Rh    0.00689    0.02340    0.01125
 69 O    -0.01313   -0.00387    0.02672
 70 O     0.01903   -0.02098    0.02087
 71 O     0.00887    0.00554    0.00114
 72 N     0.01186   -0.02805    0.23788
 73 O    -0.01757    0.02780    0.13784
 74 N     0.04136    0.12525   -0.15059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.235641    1.510905   23.132535    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256294    4.712058   22.969930    ( 0.0000,  0.0000,  0.0000)
  74 N      3.206492    1.287548   24.217772    ( 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  07:31:12  -3.20   +inf  -461.299313    3      1      
iter:   2  07:34:52  -3.19  -2.79  -462.972183    3      1      
iter:   3  07:38:33  -3.37  -1.93  -461.296934    3      1      
iter:   4  07:42:14  -4.16  -2.81  -461.262522    3      1      
iter:   5  07:45:52  -4.67  -3.42  -461.259355    3      1      
iter:   6  07:49:32  -5.03  -3.72  -461.259225    2      1      
iter:   7  07:53:13  -5.38  -3.96  -461.258491    2      1      
iter:   8  07:56:52  -5.57  -4.14  -461.257842    2      1      
iter:   9  08:00:33  -5.90  -4.02  -461.257963    2      1      
iter:  10  08:04:13  -5.90  -4.23  -461.257883    2      1      
iter:  11  08:07:51  -5.97  -4.35  -461.257740    2      1      
iter:  12  08:11:29  -6.34  -4.39  -461.257728    2      1      
iter:  13  08:15:07  -6.48  -4.13  -461.258076    2      1      
iter:  14  08:18:45  -7.04  -4.23  -461.257980    2      1      
iter:  15  08:22:15  -7.11  -4.40  -461.257989    2      1      
iter:  16  08:25:44  -7.31  -4.55  -461.258049    2      1      
iter:  17  08:29:12  -7.40  -4.57  -461.257934    2      1      
iter:  18  08:32:40  -7.40  -5.08  -461.257897    2      1      
iter:  19  08:36:08  -7.67  -4.69  -461.257974    2      1      

Converged after 19 iterations.

Dipole moment: (-56.668280, -38.979096, -0.115898) |e|*Ang

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

Kinetic:        +90.524823
Potential:     -249.965333
External:        +0.000000
XC:            -324.249777
Entropy (-ST):   -1.819617
Local:          +23.342122
--------------------------
Free energy:   -462.167783
Extrapolated:  -461.257974

Fermi level: -6.46917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53644    0.14714
  0   331     -6.48116    0.11777
  0   332     -6.45350    0.10243
  0   333     -6.42785    0.08848

  1   330     -6.54559    0.30324
  1   331     -6.53199    0.28981
  1   332     -6.51477    0.27203
  1   333     -6.37581    0.12543



Forces in eV/Ang:
  0 O    -0.00014   -0.02120    1.18272
  1 Rh    0.00014   -0.01119   -0.95089
  2 Rh    0.00008    0.00037    1.09567
  3 O    -1.20406   -0.00005   -0.63003
  4 O     1.20396   -0.00004   -0.62996
  5 O     0.00012   -0.00139   -0.68184
  6 O    -0.00007   -0.01938    0.66904
  7 Rh    0.00035    0.01349   -0.04228
  8 Rh   -0.00005   -0.03605    0.40283
  9 O    -1.01993    0.00408    0.04204
 10 O     1.02014    0.00384    0.04235
 11 O    -0.00183   -0.02133   -0.34000
 12 O     0.00030   -0.01146    0.00115
 13 Rh    0.00002   -0.01935    0.00705
 14 Rh   -0.00019    0.00044   -0.00079
 15 O     0.00825    0.01071    0.00373
 16 O    -0.00458    0.00973   -0.00146
 17 O     0.00451    0.05515   -0.00865
 18 O     0.00627    0.02173   -0.00101
 19 Rh   -0.00180    0.02846   -0.01692
 20 Rh    0.01716   -0.10359    0.00572
 21 O     0.03490   -0.02305   -0.05935
 22 O    -0.02430   -0.02599   -0.06702
 23 O    -0.00628    0.01780   -0.01071
 24 O     0.00000   -0.00371    1.20514
 25 Rh    0.00007   -0.01043   -0.92929
 26 Rh    0.00015   -0.00026    1.08305
 27 O    -1.23265    0.01491   -0.63501
 28 O     1.23258    0.01493   -0.63498
 29 O     0.00003    0.00245   -0.64541
 30 O    -0.00030    0.00607    0.74126
 31 Rh    0.00023   -0.00429   -0.02848
 32 Rh    0.00045   -0.02147    0.28549
 33 O    -1.04422    0.00673    0.02617
 34 O     1.04428    0.00663    0.02636
 35 O    -0.00212   -0.02030   -0.39826
 36 O     0.00092    0.00519   -0.00042
 37 Rh    0.00322    0.02130   -0.01891
 38 Rh    0.00012    0.03511   -0.00550
 39 O     0.00263   -0.02494    0.00723
 40 O    -0.00194   -0.02566    0.00532
 41 O    -0.00269    0.00807   -0.00888
 42 O     0.00408    0.00748    0.00546
 43 Rh   -0.00518   -0.02669    0.00180
 44 Rh    0.01587   -0.07525   -0.06217
 45 O     0.00767   -0.04343   -0.01467
 46 O     0.00901   -0.02496    0.00261
 47 O     0.00668    0.00509    0.00034
 48 O    -0.00005    0.02545    1.18119
 49 Rh    0.00003    0.02112   -0.93593
 50 Rh    0.00008   -0.00012    1.09603
 51 O    -1.23222   -0.01497   -0.63423
 52 O     1.23218   -0.01499   -0.63421
 53 O    -0.00005   -0.00052   -0.71473
 54 O    -0.00016    0.01352    0.67092
 55 Rh    0.00031   -0.00858   -0.03458
 56 Rh    0.00038    0.05569    0.38458
 57 O    -1.05806   -0.01281    0.03618
 58 O     1.05809   -0.01253    0.03655
 59 O    -0.00188    0.04175   -0.35886
 60 O     0.00052    0.02664    0.00420
 61 Rh    0.00363   -0.03089   -0.00904
 62 Rh    0.00110   -0.02834   -0.00125
 63 O    -0.00275    0.01846    0.00838
 64 O     0.00460    0.02015    0.00781
 65 O     0.00053    0.02951   -0.00882
 66 O     0.00661   -0.00274    0.00204
 67 Rh   -0.00188    0.02411   -0.01402
 68 Rh    0.00667    0.02083    0.00911
 69 O    -0.01211   -0.00293    0.02657
 70 O     0.01813   -0.02011    0.02066
 71 O     0.00888    0.00501   -0.00026
 72 N    -0.01400   -0.03807    0.29185
 73 O    -0.01949    0.02725    0.07800
 74 N     0.05399    0.08622   -0.21993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.240005    1.505264   23.133215    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256327    4.713012   22.972529    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202090    1.293839   24.220405    ( 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  09:33:36  -3.35   +inf  -461.373865    3      1      
iter:   2  09:37:16  -2.73  -2.50  -467.274643    3      1      
iter:   3  09:40:52  -3.08  -1.68  -461.293306    3      1      
iter:   4  09:44:30  -3.67  -2.85  -461.263003    3      1      
iter:   5  09:48:07  -4.13  -3.27  -461.259768    3      1      
iter:   6  09:51:44  -4.79  -3.70  -461.259388    2      1      
iter:   7  09:55:22  -5.10  -3.84  -461.258176    2      1      
iter:   8  09:58:59  -5.50  -4.12  -461.257949    2      1      
iter:   9  10:02:36  -5.87  -4.23  -461.257974    2      1      
iter:  10  10:06:14  -6.18  -4.33  -461.257944    2      1      
iter:  11  10:09:51  -6.29  -4.38  -461.257936    2      1      
iter:  12  10:13:28  -6.46  -4.16  -461.257775    2      1      
iter:  13  10:17:05  -6.69  -4.72  -461.257942    2      1      
iter:  14  10:20:42  -7.21  -4.40  -461.257895    2      1      
iter:  15  10:24:11  -7.37  -4.46  -461.257826    2      1      
iter:  16  10:27:38  -7.74  -4.81  -461.257866    2      1      

Converged after 16 iterations.

Dipole moment: (-56.667622, -38.977336, -0.117238) |e|*Ang

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

Kinetic:        +90.348368
Potential:     -249.822019
External:        +0.000000
XC:            -324.218045
Entropy (-ST):   -1.819725
Local:          +23.343692
--------------------------
Free energy:   -462.167729
Extrapolated:  -461.257866

Fermi level: -6.46977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53703    0.14713
  0   331     -6.48209    0.11795
  0   332     -6.45409    0.10242
  0   333     -6.42844    0.08848

  1   330     -6.54621    0.30325
  1   331     -6.53242    0.28965
  1   332     -6.51529    0.27195
  1   333     -6.37633    0.12535



Forces in eV/Ang:
  0 O    -0.00012   -0.02126    1.18299
  1 Rh    0.00016   -0.01116   -0.94802
  2 Rh    0.00008    0.00030    1.09747
  3 O    -1.20470   -0.00005   -0.62946
  4 O     1.20460   -0.00004   -0.62940
  5 O     0.00010   -0.00141   -0.68218
  6 O    -0.00008   -0.01941    0.67041
  7 Rh    0.00039    0.01344   -0.04116
  8 Rh   -0.00002   -0.03617    0.40452
  9 O    -1.01981    0.00409    0.04227
 10 O     1.02001    0.00383    0.04256
 11 O    -0.00187   -0.02132   -0.33909
 12 O     0.00033   -0.01148    0.00123
 13 Rh   -0.00112   -0.02170    0.00755
 14 Rh   -0.00021    0.00052   -0.00080
 15 O     0.00825    0.01054    0.00350
 16 O    -0.00466    0.00971   -0.00151
 17 O     0.00358    0.06585   -0.00694
 18 O     0.00630    0.02168   -0.00077
 19 Rh   -0.00139    0.02868   -0.01780
 20 Rh    0.03300   -0.12756    0.00765
 21 O     0.03730   -0.02685   -0.06525
 22 O    -0.02542   -0.02594   -0.06832
 23 O    -0.00538    0.01758   -0.01056
 24 O    -0.00001   -0.00371    1.20535
 25 Rh    0.00010   -0.01047   -0.92640
 26 Rh    0.00014   -0.00025    1.08478
 27 O    -1.23331    0.01488   -0.63447
 28 O     1.23324    0.01489   -0.63445
 29 O    -0.00000    0.00237   -0.64574
 30 O    -0.00028    0.00605    0.74274
 31 Rh    0.00025   -0.00437   -0.02734
 32 Rh    0.00041   -0.02120    0.28732
 33 O    -1.04411    0.00671    0.02640
 34 O     1.04417    0.00664    0.02656
 35 O    -0.00210   -0.02026   -0.39719
 36 O     0.00123    0.00598   -0.00018
 37 Rh    0.00214    0.01877   -0.01794
 38 Rh    0.00009    0.03520   -0.00555
 39 O     0.00281   -0.02490    0.00691
 40 O    -0.00217   -0.02574    0.00515
 41 O    -0.00265    0.00815   -0.00959
 42 O     0.00416    0.00762    0.00563
 43 Rh   -0.00484   -0.02646    0.00268
 44 Rh    0.01593   -0.07649    0.00908
 45 O     0.00631   -0.04286   -0.01039
 46 O     0.01095   -0.02667    0.01105
 47 O     0.00675    0.00502   -0.00042
 48 O    -0.00006    0.02548    1.18148
 49 Rh    0.00004    0.02120   -0.93305
 50 Rh    0.00007   -0.00006    1.09784
 51 O    -1.23288   -0.01492   -0.63370
 52 O     1.23284   -0.01495   -0.63367
 53 O    -0.00009   -0.00057   -0.71502
 54 O    -0.00015    0.01356    0.67229
 55 Rh    0.00035   -0.00848   -0.03340
 56 Rh    0.00038    0.05592    0.38596
 57 O    -1.05796   -0.01281    0.03636
 58 O     1.05797   -0.01254    0.03678
 59 O    -0.00187    0.04172   -0.35784
 60 O     0.00079    0.02722    0.00445
 61 Rh    0.00339   -0.03048   -0.00800
 62 Rh    0.00107   -0.02839   -0.00124
 63 O    -0.00268    0.01850    0.00814
 64 O     0.00453    0.02016    0.00757
 65 O     0.00050    0.02965   -0.00836
 66 O     0.00668   -0.00265    0.00223
 67 Rh   -0.00185    0.02408   -0.01316
 68 Rh    0.00656    0.01760    0.01002
 69 O    -0.01155   -0.00213    0.02697
 70 O     0.01765   -0.01939    0.02107
 71 O     0.00878    0.00524    0.00009
 72 N    -0.09056    0.02794    0.28514
 73 O    -0.01968    0.02796   -0.01002
 74 N     0.07258    0.06712   -0.20495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.236142    1.509771   23.134947    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256205    4.713009   22.969080    ( 0.0000,  0.0000,  0.0000)
  74 N      3.203613    1.292150   24.220385    ( 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  11:23:23  -3.70   +inf  -461.432020    3      1      
iter:   2  11:27:00  -2.56  -2.43  -469.543920    3      1      
iter:   3  11:30:37  -2.80  -1.64  -461.449185    3      1      
iter:   4  11:34:15  -3.49  -2.45  -461.265763    3      1      
iter:   5  11:37:52  -4.35  -3.39  -461.264192    3      1      
iter:   6  11:41:29  -4.53  -3.41  -461.259607    3      1      
iter:   7  11:45:05  -5.09  -3.81  -461.259499    2      1      
iter:   8  11:48:42  -5.49  -3.95  -461.258754    2      1      
iter:   9  11:52:20  -6.03  -4.15  -461.258742    2      1      
iter:  10  11:55:56  -6.28  -4.31  -461.258531    2      1      
iter:  11  11:59:34  -6.39  -4.32  -461.258425    2      1      
iter:  12  12:03:12  -6.40  -4.48  -461.258055    2      1      
iter:  13  12:06:50  -6.79  -4.07  -461.258252    2      1      
iter:  14  12:10:28  -7.05  -4.71  -461.258266    2      1      
iter:  15  12:13:59  -7.23  -4.58  -461.258244    2      1      
iter:  16  12:17:29  -7.51  -4.86  -461.258178    2      1      

Converged after 16 iterations.

Dipole moment: (-56.668453, -38.976511, -0.114775) |e|*Ang

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

Kinetic:        +90.591428
Potential:     -250.007713
External:        +0.000000
XC:            -324.273529
Entropy (-ST):   -1.819823
Local:          +23.341547
--------------------------
Free energy:   -462.168089
Extrapolated:  -461.258178

Fermi level: -6.46728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53465    0.14718
  0   331     -6.47868    0.11744
  0   332     -6.45152    0.10237
  0   333     -6.42604    0.08852

  1   330     -6.54382    0.30334
  1   331     -6.53005    0.28976
  1   332     -6.51293    0.27208
  1   333     -6.37371    0.12523



Forces in eV/Ang:
  0 O    -0.00014   -0.02121    1.18076
  1 Rh    0.00014   -0.01118   -0.94755
  2 Rh    0.00008    0.00036    1.10014
  3 O    -1.20513   -0.00005   -0.62931
  4 O     1.20503   -0.00004   -0.62924
  5 O     0.00012   -0.00136   -0.68388
  6 O    -0.00006   -0.01930    0.67191
  7 Rh    0.00036    0.01345   -0.04123
  8 Rh   -0.00004   -0.03601    0.40439
  9 O    -1.02024    0.00407    0.04249
 10 O     1.02045    0.00383    0.04280
 11 O    -0.00184   -0.02133   -0.33857
 12 O     0.00035   -0.01163    0.00168
 13 Rh   -0.00023   -0.02141    0.00906
 14 Rh   -0.00023    0.00051    0.00086
 15 O     0.00803    0.01069    0.00450
 16 O    -0.00439    0.00980   -0.00066
 17 O     0.00252    0.05893   -0.00342
 18 O     0.00633    0.02145   -0.00034
 19 Rh   -0.00288    0.02843   -0.01402
 20 Rh    0.02361   -0.11441    0.00811
 21 O     0.03309   -0.02052   -0.05371
 22 O    -0.02268   -0.02524   -0.06334
 23 O    -0.00876    0.01753   -0.00799
 24 O     0.00000   -0.00371    1.20320
 25 Rh    0.00007   -0.01042   -0.92594
 26 Rh    0.00015   -0.00024    1.08748
 27 O    -1.23373    0.01490   -0.63428
 28 O     1.23366    0.01492   -0.63425
 29 O     0.00004    0.00246   -0.64744
 30 O    -0.00030    0.00601    0.74416
 31 Rh    0.00024   -0.00424   -0.02739
 32 Rh    0.00045   -0.02152    0.28707
 33 O    -1.04458    0.00674    0.02656
 34 O     1.04464    0.00665    0.02675
 35 O    -0.00212   -0.02024   -0.39675
 36 O     0.00098    0.00512    0.00009
 37 Rh    0.00295    0.02156   -0.01582
 38 Rh    0.00013    0.03521   -0.00373
 39 O     0.00249   -0.02483    0.00790
 40 O    -0.00184   -0.02563    0.00604
 41 O    -0.00265    0.00755   -0.00529
 42 O     0.00426    0.00786    0.00607
 43 Rh   -0.00631   -0.02548    0.00077
 44 Rh    0.01576   -0.07059   -0.09493
 45 O     0.00690   -0.04305   -0.01973
 46 O     0.00925   -0.02299   -0.00494
 47 O     0.00659    0.00550    0.00376
 48 O    -0.00005    0.02546    1.17924
 49 Rh    0.00002    0.02113   -0.93258
 50 Rh    0.00007   -0.00012    1.10049
 51 O    -1.23330   -0.01495   -0.63350
 52 O     1.23327   -0.01498   -0.63348
 53 O    -0.00004   -0.00062   -0.71677
 54 O    -0.00015    0.01350    0.67376
 55 Rh    0.00033   -0.00859   -0.03345
 56 Rh    0.00039    0.05576    0.38590
 57 O    -1.05839   -0.01281    0.03656
 58 O     1.05841   -0.01253    0.03695
 59 O    -0.00189    0.04172   -0.35750
 60 O     0.00057    0.02739    0.00468
 61 Rh    0.00358   -0.03079   -0.00628
 62 Rh    0.00111   -0.02852    0.00065
 63 O    -0.00300    0.01841    0.00914
 64 O     0.00484    0.02009    0.00857
 65 O     0.00046    0.02928   -0.00769
 66 O     0.00679   -0.00282    0.00274
 67 Rh   -0.00186    0.02311   -0.01269
 68 Rh    0.00668    0.02043    0.01110
 69 O    -0.01226   -0.00248    0.02350
 70 O     0.01816   -0.01954    0.01760
 71 O     0.00886    0.00481    0.00373
 72 N     0.00521   -0.03514    0.19295
 73 O    -0.01746    0.02551    0.11644
 74 N     0.06966    0.04875   -0.10845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.241807    1.503483   23.137392    ( 0.0000,  0.0000,  0.0000)
  73 O      3.255228    4.714799   22.972909    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202840    1.296089   24.223658    ( 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  12:55:46  -3.46   +inf  -461.302424    3      1      
iter:   2  12:59:24  -3.24  -2.80  -462.815025    3      1      
iter:   3  13:03:03  -3.34  -1.95  -461.351310    3      1      
iter:   4  13:06:42  -4.00  -2.60  -461.265523    3      1      
iter:   5  13:10:22  -4.77  -3.31  -461.260108    3      1      
iter:   6  13:14:01  -5.18  -3.70  -461.260115    2      1      
iter:   7  13:17:38  -5.63  -3.81  -461.259222    2      1      
iter:   8  13:21:15  -5.75  -4.16  -461.258335    2      1      
iter:   9  13:24:51  -6.20  -4.21  -461.258382    2      1      
iter:  10  13:28:29  -6.07  -4.29  -461.258415    2      1      
iter:  11  13:32:12  -6.13  -4.39  -461.258295    2      1      
iter:  12  13:35:43  -6.39  -4.11  -461.258041    2      1      
iter:  13  13:39:11  -6.62  -4.31  -461.258258    2      1      
iter:  14  13:42:40  -7.19  -4.51  -461.258265    2      1      
iter:  15  13:46:10  -7.21  -4.67  -461.258184    2      1      
iter:  16  13:49:38  -7.42  -4.97  -461.258258    2      1      

Converged after 16 iterations.

Dipole moment: (-56.667080, -38.978123, -0.115530) |e|*Ang

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

Kinetic:        +90.566421
Potential:     -250.005148
External:        +0.000000
XC:            -324.255615
Entropy (-ST):   -1.819955
Local:          +23.346061
--------------------------
Free energy:   -462.168236
Extrapolated:  -461.258258

Fermi level: -6.46799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53533    0.14717
  0   331     -6.48031    0.11795
  0   332     -6.45229    0.10241
  0   333     -6.42665    0.08846

  1   330     -6.54448    0.30329
  1   331     -6.53063    0.28963
  1   332     -6.51356    0.27200
  1   333     -6.37435    0.12517



Forces in eV/Ang:
  0 O    -0.00012   -0.02120    1.18279
  1 Rh    0.00016   -0.01111   -0.94826
  2 Rh    0.00008    0.00040    1.09804
  3 O    -1.20433   -0.00005   -0.62973
  4 O     1.20423   -0.00003   -0.62967
  5 O     0.00009   -0.00140   -0.68232
  6 O    -0.00008   -0.01935    0.67102
  7 Rh    0.00041    0.01345   -0.04077
  8 Rh    0.00003   -0.03601    0.40453
  9 O    -1.01987    0.00410    0.04277
 10 O     1.02005    0.00384    0.04305
 11 O    -0.00189   -0.02128   -0.33930
 12 O     0.00031   -0.01136    0.00056
 13 Rh   -0.00131   -0.02415    0.00719
 14 Rh   -0.00021    0.00067   -0.00051
 15 O     0.00814    0.01053    0.00408
 16 O    -0.00452    0.00973   -0.00089
 17 O     0.00216    0.06932    0.00022
 18 O     0.00614    0.02156   -0.00146
 19 Rh   -0.00108    0.02854   -0.01809
 20 Rh    0.03737   -0.13653    0.01171
 21 O     0.03642   -0.02554   -0.06575
 22 O    -0.02401   -0.02357   -0.06651
 23 O    -0.00475    0.01736   -0.00959
 24 O    -0.00001   -0.00369    1.20519
 25 Rh    0.00011   -0.01039   -0.92670
 26 Rh    0.00014   -0.00026    1.08543
 27 O    -1.23292    0.01493   -0.63468
 28 O     1.23285    0.01493   -0.63465
 29 O    -0.00000    0.00241   -0.64587
 30 O    -0.00028    0.00604    0.74327
 31 Rh    0.00025   -0.00422   -0.02695
 32 Rh    0.00039   -0.02133    0.28725
 33 O    -1.04419    0.00675    0.02691
 34 O     1.04426    0.00669    0.02707
 35 O    -0.00208   -0.02027   -0.39747
 36 O     0.00128    0.00569   -0.00114
 37 Rh    0.00155    0.02031   -0.01761
 38 Rh    0.00010    0.03518   -0.00530
 39 O     0.00263   -0.02494    0.00755
 40 O    -0.00192   -0.02573    0.00588
 41 O    -0.00198    0.00774   -0.00959
 42 O     0.00405    0.00794    0.00509
 43 Rh   -0.00427   -0.02606    0.00165
 44 Rh    0.01572   -0.07481    0.01898
 45 O     0.00315   -0.04177   -0.00638
 46 O     0.01365   -0.02813    0.01426
 47 O     0.00600    0.00522    0.00063
 48 O    -0.00006    0.02540    1.18127
 49 Rh    0.00005    0.02109   -0.93333
 50 Rh    0.00007   -0.00016    1.09840
 51 O    -1.23251   -0.01498   -0.63391
 52 O     1.23246   -0.01500   -0.63389
 53 O    -0.00009   -0.00068   -0.71511
 54 O    -0.00015    0.01351    0.67289
 55 Rh    0.00036   -0.00866   -0.03303
 56 Rh    0.00041    0.05602    0.38578
 57 O    -1.05799   -0.01287    0.03683
 58 O     1.05800   -0.01260    0.03727
 59 O    -0.00188    0.04171   -0.35814
 60 O     0.00083    0.02787    0.00378
 61 Rh    0.00301   -0.03070   -0.00762
 62 Rh    0.00107   -0.02852   -0.00087
 63 O    -0.00276    0.01854    0.00861
 64 O     0.00466    0.02012    0.00810
 65 O     0.00048    0.02998   -0.00836
 66 O     0.00666   -0.00258    0.00149
 67 Rh   -0.00157    0.02377   -0.01234
 68 Rh    0.00622    0.01480    0.00818
 69 O    -0.01144   -0.00213    0.02632
 70 O     0.01684   -0.01736    0.01879
 71 O     0.00872    0.00503    0.00109
 72 N    -0.11475    0.08400    0.08726
 73 O    -0.01724    0.02618   -0.01562
 74 N     0.04734    0.05356    0.00846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.246233    1.496809   23.140794    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253899    4.717326   22.976089    ( 0.0000,  0.0000,  0.0000)
  74 N      3.201810    1.300824   24.228568    ( 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  14:31:16  -3.42   +inf  -461.258087    2      1      
iter:   2  14:34:57  -4.06  -3.51  -461.260640    3      1      
iter:   3  14:38:38  -4.47  -3.48  -461.262996    3      1      
iter:   4  14:42:19  -4.84  -3.29  -461.257976    2      1      
iter:   5  14:45:58  -5.17  -3.54  -461.257261    2      1      
iter:   6  14:49:38  -5.36  -4.14  -461.257390    2      1      
iter:   7  14:53:18  -5.54  -4.27  -461.257271    2      1      
iter:   8  14:56:57  -5.80  -4.37  -461.257249    2      1      
iter:   9  15:00:36  -6.08  -4.26  -461.257742    2      1      
iter:  10  15:04:15  -6.51  -4.15  -461.257580    2      1      
iter:  11  15:07:54  -6.75  -4.20  -461.257337    2      1      
iter:  12  15:11:33  -6.81  -4.47  -461.257440    2      1      
iter:  13  15:15:12  -6.89  -4.66  -461.257505    2      1      
iter:  14  15:18:51  -7.08  -4.52  -461.257387    2      1      
iter:  15  15:22:30  -7.40  -4.91  -461.257385    2      1      

Converged after 15 iterations.

Dipole moment: (-56.666402, -38.979129, -0.116252) |e|*Ang

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

Kinetic:        +90.370790
Potential:     -249.848604
External:        +0.000000
XC:            -324.217241
Entropy (-ST):   -1.820292
Local:          +23.347817
--------------------------
Free energy:   -462.167531
Extrapolated:  -461.257385

Fermi level: -6.46860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53596    0.14718
  0   331     -6.48154    0.11829
  0   332     -6.45287    0.10239
  0   333     -6.42719    0.08843

  1   330     -6.54514    0.30334
  1   331     -6.53121    0.28959
  1   332     -6.51414    0.27196
  1   333     -6.37478    0.12500



Forces in eV/Ang:
  0 O    -0.00011   -0.02123    1.18276
  1 Rh    0.00016   -0.01106   -0.94854
  2 Rh    0.00009    0.00050    1.09809
  3 O    -1.20434   -0.00005   -0.62994
  4 O     1.20425   -0.00003   -0.62989
  5 O     0.00008   -0.00141   -0.68234
  6 O    -0.00009   -0.01928    0.67057
  7 Rh    0.00046    0.01337   -0.04080
  8 Rh    0.00010   -0.03585    0.40434
  9 O    -1.02006    0.00410    0.04268
 10 O     1.02023    0.00382    0.04294
 11 O    -0.00194   -0.02121   -0.33915
 12 O     0.00032   -0.01090    0.00039
 13 Rh   -0.00212   -0.02802    0.00787
 14 Rh   -0.00023    0.00094   -0.00009
 15 O     0.00808    0.01041    0.00410
 16 O    -0.00451    0.00975   -0.00073
 17 O     0.00036    0.08059    0.00408
 18 O     0.00611    0.02177   -0.00158
 19 Rh   -0.00097    0.02881   -0.01651
 20 Rh    0.05103   -0.16443    0.01967
 21 O     0.03765   -0.02678   -0.06930
 22 O    -0.02422   -0.02209   -0.06628
 23 O    -0.00445    0.01717   -0.01031
 24 O    -0.00002   -0.00366    1.20523
 25 Rh    0.00013   -0.01022   -0.92699
 26 Rh    0.00013   -0.00025    1.08555
 27 O    -1.23293    0.01496   -0.63483
 28 O     1.23286    0.01496   -0.63481
 29 O    -0.00001    0.00236   -0.64590
 30 O    -0.00026    0.00602    0.74272
 31 Rh    0.00026   -0.00409   -0.02704
 32 Rh    0.00035   -0.02115    0.28703
 33 O    -1.04441    0.00674    0.02683
 34 O     1.04449    0.00672    0.02698
 35 O    -0.00206   -0.02022   -0.39736
 36 O     0.00150    0.00658   -0.00175
 37 Rh    0.00031    0.01910   -0.01625
 38 Rh    0.00010    0.03525   -0.00486
 39 O     0.00275   -0.02504    0.00754
 40 O    -0.00202   -0.02586    0.00608
 41 O    -0.00106    0.00730   -0.01030
 42 O     0.00405    0.00804    0.00500
 43 Rh   -0.00367   -0.02603    0.00424
 44 Rh    0.01478   -0.07527    0.09475
 45 O     0.00067   -0.04106    0.00276
 46 O     0.01556   -0.03109    0.02385
 47 O     0.00554    0.00506   -0.00189
 48 O    -0.00006    0.02538    1.18127
 49 Rh    0.00007    0.02093   -0.93361
 50 Rh    0.00007   -0.00027    1.09845
 51 O    -1.23253   -0.01500   -0.63407
 52 O     1.23248   -0.01503   -0.63404
 53 O    -0.00011   -0.00078   -0.71510
 54 O    -0.00015    0.01346    0.67242
 55 Rh    0.00038   -0.00877   -0.03306
 56 Rh    0.00045    0.05609    0.38523
 57 O    -1.05818   -0.01288    0.03671
 58 O     1.05818   -0.01262    0.03720
 59 O    -0.00188    0.04163   -0.35792
 60 O     0.00100    0.02797    0.00355
 61 Rh    0.00248   -0.03010   -0.00598
 62 Rh    0.00105   -0.02877   -0.00049
 63 O    -0.00262    0.01869    0.00844
 64 O     0.00456    0.02017    0.00801
 65 O     0.00048    0.03048   -0.00744
 66 O     0.00670   -0.00255    0.00148
 67 Rh   -0.00109    0.02378   -0.00988
 68 Rh    0.00590    0.01111    0.00975
 69 O    -0.00904   -0.00102    0.02590
 70 O     0.01352   -0.01400    0.01667
 71 O     0.00863    0.00507   -0.00087
 72 N    -0.15815    0.14796    0.01893
 73 O    -0.01303    0.02609   -0.09542
 74 N     0.03841    0.03724    0.03047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.255477    1.482611   23.149523    ( 0.0000,  0.0000,  0.0000)
  73 O      3.250644    4.723460   22.982460    ( 0.0000,  0.0000,  0.0000)
  74 N      3.200086    1.311498   24.240293    ( 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  16:19:57  -2.72   +inf  -461.308731    3      1      
iter:   2  16:23:34  -3.00  -2.75  -463.192809    3      1      
iter:   3  16:27:11  -3.17  -1.90  -461.402909    3      1      
iter:   4  16:30:49  -3.80  -2.49  -461.264885    3      1      
iter:   5  16:34:27  -4.33  -3.15  -461.256069    3      1      
iter:   6  16:38:05  -4.71  -3.52  -461.255419    3      1      
iter:   7  16:41:41  -4.97  -3.76  -461.254339    2      1      
iter:   8  16:45:18  -5.13  -3.86  -461.253179    3      1      
iter:   9  16:48:55  -5.45  -3.75  -461.253331    2      1      
iter:  10  16:52:32  -5.40  -4.00  -461.253187    2      1      
iter:  11  16:56:09  -5.57  -4.16  -461.253058    2      1      
iter:  12  16:59:46  -6.05  -4.11  -461.253035    2      1      
iter:  13  17:03:23  -6.07  -3.83  -461.253721    2      1      
iter:  14  17:07:00  -6.71  -3.93  -461.253504    2      1      
iter:  15  17:10:37  -6.53  -4.05  -461.253357    2      1      
iter:  16  17:14:15  -6.78  -4.34  -461.253474    2      1      
iter:  17  17:17:44  -6.83  -4.30  -461.253251    2      1      
iter:  18  17:21:11  -6.98  -4.79  -461.253223    2      1      
iter:  19  17:24:38  -7.01  -4.87  -461.253203    2      1      
iter:  20  17:28:05  -7.25  -4.41  -461.253252    2      1      
iter:  21  17:31:32  -7.57  -4.68  -461.253279    2      1      

Converged after 21 iterations.

Dipole moment: (-56.665058, -38.982050, -0.115587) |e|*Ang

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

Kinetic:        +90.011640
Potential:     -249.569451
External:        +0.000000
XC:            -324.135337
Entropy (-ST):   -1.820970
Local:          +23.350354
--------------------------
Free energy:   -462.163764
Extrapolated:  -461.253279

Fermi level: -6.46848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53579    0.14715
  0   331     -6.48274    0.11902
  0   332     -6.45274    0.10238
  0   333     -6.42689    0.08833

  1   330     -6.54493    0.30326
  1   331     -6.53117    0.28969
  1   332     -6.51395    0.27190
  1   333     -6.37431    0.12469


