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

User:   hao@node052.cluster
Date:   Sun Nov 28 16:09:40 2021
Arch:   x86_64
Pid:    65381
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: 95.15 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.234961    1.479905   23.429724    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254500    3.660120   24.239603    ( 0.0000,  0.0000,  0.0000)
  74 N      3.250150    2.533696   23.876356    ( 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  16:16:16  +0.80   +inf  -580.608934    3      1      
iter:   2  16:21:41  -0.13  -1.03  -537.501660    37     1      
iter:   3  16:27:04  +0.61  -1.09  -1173.581239    39     1      
iter:   4  16:32:31  -0.18  -0.80  -616.396364    39     1      
iter:   5  16:37:45  -0.33  -1.13  -470.552417    39     1      
iter:   6  16:43:11  -0.98  -1.44  -463.434321    3      1      
iter:   7  16:48:31  -1.13  -1.47  -476.320035    4      1      
iter:   8  16:53:49  -1.46  -1.36  -468.872267    3      1      
iter:   9  16:59:16  -1.84  -1.45  -465.485421    35     1      
iter:  10  17:04:32  -1.67  -1.46  -464.964207    4      1      
iter:  11  17:09:55  -2.00  -1.49  -465.102903    4      1      
iter:  12  17:15:09  -1.92  -1.52  -461.590494    3      1      
iter:  13  17:20:37  -2.42  -1.60  -461.322804    4      1      
iter:  14  17:26:01  -2.26  -1.63  -464.502870    3      1      
iter:  15  17:31:21  -2.19  -1.55  -461.007331    36     1      
iter:  16  17:36:39  -1.92  -1.82  -462.997913    28     1      
iter:  17  17:42:01  -2.25  -1.83  -460.934781    3      1      
iter:  18  17:47:21  -2.43  -2.09  -462.037529    3      1      
iter:  19  17:52:46  -2.58  -1.92  -461.064325    3      1      
iter:  20  17:58:10  -2.78  -2.17  -460.976951    3      1      
iter:  21  18:03:27  -2.65  -2.17  -460.572719    2      1      
iter:  22  18:08:43  -3.14  -2.60  -460.628328    2      1      
iter:  23  18:13:57  -2.98  -2.46  -460.580604    3      1      
iter:  24  18:19:13  -3.45  -2.58  -460.536681    3      1      
iter:  25  18:24:36  -3.57  -2.77  -460.533653    3      1      
iter:  26  18:29:59  -3.91  -2.83  -460.523539    3      1      
iter:  27  18:35:18  -4.18  -2.89  -460.522814    3      1      
iter:  28  18:40:31  -4.18  -2.97  -460.523341    3      1      
iter:  29  18:45:52  -4.36  -3.03  -460.526006    3      1      
iter:  30  18:51:12  -4.47  -3.06  -460.522675    2      1      
iter:  31  18:56:29  -4.70  -3.24  -460.523717    2      1      
iter:  32  19:01:43  -5.00  -3.29  -460.521873    3      1      
iter:  33  19:07:05  -5.21  -3.33  -460.522526    3      1      
iter:  34  19:12:20  -5.16  -3.38  -460.522317    2      1      
iter:  35  19:17:42  -5.11  -3.50  -460.523262    2      1      
iter:  36  19:23:07  -5.25  -3.47  -460.522498    2      1      
iter:  37  19:28:26  -5.44  -3.64  -460.522652    2      1      
iter:  38  19:33:51  -5.58  -3.67  -460.521840    2      1      
iter:  39  19:39:10  -5.73  -3.68  -460.522469    3      1      
iter:  40  19:44:30  -5.65  -3.77  -460.522127    2      1      
iter:  41  19:49:40  -5.74  -3.85  -460.522314    2      1      
iter:  42  19:55:03  -5.98  -3.81  -460.522121    2      1      
iter:  43  20:00:21  -6.11  -3.88  -460.522284    2      1      
iter:  44  20:05:43  -6.06  -3.84  -460.521744    2      1      
iter:  45  20:11:04  -6.10  -3.87  -460.522378    3      1      
iter:  46  20:16:24  -6.23  -3.96  -460.522184    2      1      
iter:  47  20:21:43  -6.52  -4.04  -460.522242    2      1      
iter:  48  20:27:06  -6.66  -4.04  -460.522198    2      1      
iter:  49  20:32:26  -6.75  -4.06  -460.522292    2      1      
iter:  50  20:37:49  -6.68  -4.14  -460.522038    2      1      
iter:  51  20:43:12  -6.93  -4.10  -460.522317    2      1      
iter:  52  20:48:35  -7.31  -4.21  -460.522261    2      1      
iter:  53  20:53:53  -7.37  -4.29  -460.522302    2      1      
iter:  54  20:59:12  -7.58  -4.39  -460.522295    2      1      

Converged after 54 iterations.

Dipole moment: (-56.660558, -38.576495, 0.465153) |e|*Ang

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

Kinetic:       +102.943424
Potential:     -257.795090
External:        +0.000000
XC:            -327.993476
Entropy (-ST):   -1.816019
Local:          +23.230856
--------------------------
Free energy:   -461.430304
Extrapolated:  -460.522295

Fermi level: -5.96241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17405    0.19833
  0   331     -5.95102    0.10479
  0   332     -5.92747    0.09190
  0   333     -5.92310    0.08955

  1   330     -6.09504    0.35121
  1   331     -6.02273    0.28728
  1   332     -5.95947    0.21896
  1   333     -5.95778    0.21708



Forces in eV/Ang:
  0 O    -0.00012   -0.01951    1.16665
  1 Rh    0.00000   -0.00978   -0.93988
  2 Rh    0.00006   -0.00073    1.10490
  3 O    -1.20759   -0.00002   -0.63941
  4 O     1.20755   -0.00002   -0.63937
  5 O     0.00024   -0.01545   -0.67319
  6 O    -0.00005   -0.02133    0.67191
  7 Rh    0.00056    0.01058   -0.04058
  8 Rh   -0.00027   -0.01032    0.42134
  9 O    -1.01300    0.00351    0.03943
 10 O     1.01317    0.00331    0.03960
 11 O    -0.00197   -0.01633   -0.32632
 12 O     0.00036    0.08181   -0.16135
 13 Rh    0.00317   -0.14224    0.11825
 14 Rh   -0.00030   -0.00536   -0.01574
 15 O    -0.00548    0.01210    0.01409
 16 O     0.00934    0.01075    0.00893
 17 O    -0.00277    0.07505    0.00436
 18 O     0.00601   -0.00805   -0.00755
 19 Rh    0.00067   -0.02431   -0.05205
 20 Rh    0.00515   -0.34443   -0.76296
 21 O    -0.07887    0.13913    0.03846
 22 O     0.08985    0.13478    0.02869
 23 O    -0.00734    0.06070    0.09327
 24 O    -0.00001   -0.00388    1.19106
 25 Rh   -0.00000   -0.00533   -0.92698
 26 Rh    0.00010    0.00031    1.09245
 27 O    -1.23546    0.01344   -0.64243
 28 O     1.23542    0.01344   -0.64240
 29 O     0.00022    0.00787   -0.65103
 30 O    -0.00022    0.00493    0.75266
 31 Rh    0.00018   -0.00403   -0.02743
 32 Rh   -0.00020   -0.03509    0.28776
 33 O    -1.05184    0.00670    0.02783
 34 O     1.05199    0.00672    0.02799
 35 O    -0.00213   -0.01845   -0.39417
 36 O     0.00106   -0.03307   -0.02097
 37 Rh    0.00659   -0.27837    0.22980
 38 Rh    0.00022    0.03151   -0.02389
 39 O    -0.01476   -0.01776    0.03629
 40 O     0.01539   -0.01805    0.03510
 41 O    -0.00413   -0.05898    0.28300
 42 O     0.00364    0.00821    0.05963
 43 Rh    0.00356   -0.22162   -0.28298
 44 Rh    0.00323    0.14477   -2.85519
 45 O    -0.01147   -0.18784    0.85606
 46 O     0.02123   -0.18432    0.84773
 47 O     0.00581   -0.00524    0.24035
 48 O    -0.00003    0.02405    1.16452
 49 Rh   -0.00001    0.01493   -0.92819
 50 Rh    0.00005    0.00036    1.10552
 51 O    -1.23516   -0.01353   -0.64222
 52 O     1.23515   -0.01354   -0.64217
 53 O     0.00011    0.00745   -0.70625
 54 O    -0.00012    0.01648    0.67365
 55 Rh    0.00024   -0.00646   -0.02998
 56 Rh   -0.00003    0.04364    0.40555
 57 O    -1.05801   -0.01194    0.03658
 58 O     1.05820   -0.01177    0.03687
 59 O    -0.00207    0.03577   -0.34671
 60 O     0.00037   -0.04040   -0.17433
 61 Rh    0.00494    0.41228    0.13412
 62 Rh    0.00122   -0.02108   -0.01481
 63 O     0.00426    0.01130    0.02795
 64 O    -0.00233    0.01293    0.02769
 65 O    -0.00175    0.05472   -0.10202
 66 O     0.00620    0.03140    0.00439
 67 Rh    0.00220    0.25063   -0.12837
 68 Rh    0.00555   -0.05299    0.06570
 69 O     0.02685    0.00888    0.65578
 70 O    -0.02433    0.00404    0.63680
 71 O     0.00825   -0.01541    0.05374
 72 N     0.03145    0.01802    0.08114
 73 O     0.04780    0.01190    0.33456
 74 N    -0.06943    0.23917   -0.27259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.235408    1.480121   23.430825    ( 0.0000,  0.0000,  0.0000)
  73 O      3.255245    3.662882   24.241381    ( 0.0000,  0.0000,  0.0000)
  74 N      3.249144    2.536751   23.872454    ( 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  21:11:00  -3.67   +inf  -460.761337    3      1      
iter:   2  21:16:25  -2.48  -2.37  -471.174141    3      1      
iter:   3  21:21:46  -2.79  -1.56  -460.575509    3      1      
iter:   4  21:27:07  -3.39  -2.78  -460.530216    3      1      
iter:   5  21:32:21  -4.20  -3.33  -460.528377    3      1      
iter:   6  21:37:42  -4.68  -3.52  -460.526111    3      1      
iter:   7  21:43:05  -5.00  -3.73  -460.524895    3      1      
iter:   8  21:48:24  -5.43  -4.00  -460.524715    2      1      
iter:   9  21:53:39  -5.76  -4.07  -460.524907    2      1      
iter:  10  21:59:01  -6.31  -4.33  -460.524557    2      1      
iter:  11  22:04:13  -6.38  -3.94  -460.524534    2      1      
iter:  12  22:09:35  -6.38  -4.28  -460.524637    2      1      
iter:  13  22:14:45  -6.46  -4.54  -460.524536    2      1      
iter:  14  22:20:07  -6.84  -4.46  -460.524548    2      1      
iter:  15  22:25:23  -7.13  -4.57  -460.524561    2      1      
iter:  16  22:30:43  -6.86  -4.59  -460.524348    2      1      
iter:  17  22:35:50  -6.74  -4.07  -460.524510    2      1      
iter:  18  22:41:01  -7.41  -4.48  -460.524475    2      1      

Converged after 18 iterations.

Dipole moment: (-56.659909, -38.575803, 0.463843) |e|*Ang

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

Kinetic:       +102.378487
Potential:     -257.357261
External:        +0.000000
XC:            -327.888778
Entropy (-ST):   -1.815974
Local:          +23.251064
--------------------------
Free energy:   -461.432462
Extrapolated:  -460.524475

Fermi level: -5.96436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17612    0.19836
  0   331     -5.95305    0.10483
  0   332     -5.92934    0.09185
  0   333     -5.92480    0.08941

  1   330     -6.09690    0.35114
  1   331     -6.02478    0.28739
  1   332     -5.96185    0.21943
  1   333     -5.95976    0.21711



Forces in eV/Ang:
  0 O    -0.00012   -0.01941    1.16699
  1 Rh    0.00000   -0.00973   -0.93603
  2 Rh    0.00006   -0.00069    1.10243
  3 O    -1.20304   -0.00002   -0.63518
  4 O     1.20299   -0.00002   -0.63513
  5 O     0.00024   -0.01532   -0.67423
  6 O    -0.00006   -0.02133    0.67128
  7 Rh    0.00056    0.01061   -0.04348
  8 Rh   -0.00028   -0.01044    0.42137
  9 O    -1.01289    0.00355    0.04024
 10 O     1.01306    0.00335    0.04042
 11 O    -0.00197   -0.01613   -0.32610
 12 O     0.00035    0.08059   -0.16404
 13 Rh    0.00327   -0.14184    0.11670
 14 Rh   -0.00031   -0.00536   -0.01887
 15 O    -0.00452    0.01238    0.01213
 16 O     0.00839    0.01103    0.00691
 17 O    -0.00277    0.07417    0.00342
 18 O     0.00599   -0.00773   -0.00987
 19 Rh    0.00075   -0.02392   -0.05874
 20 Rh    0.00458   -0.34429   -0.75827
 21 O    -0.07548    0.14026    0.03412
 22 O     0.08656    0.13615    0.02448
 23 O    -0.00728    0.06023    0.08893
 24 O    -0.00001   -0.00388    1.19154
 25 Rh   -0.00000   -0.00529   -0.92303
 26 Rh    0.00010    0.00030    1.08999
 27 O    -1.23098    0.01358   -0.63811
 28 O     1.23093    0.01358   -0.63808
 29 O     0.00023    0.00785   -0.65203
 30 O    -0.00023    0.00495    0.75206
 31 Rh    0.00018   -0.00398   -0.03028
 32 Rh   -0.00021   -0.03501    0.28790
 33 O    -1.05172    0.00676    0.02864
 34 O     1.05187    0.00678    0.02880
 35 O    -0.00212   -0.01850   -0.39391
 36 O     0.00104   -0.03323   -0.02230
 37 Rh    0.00665   -0.27880    0.22648
 38 Rh    0.00023    0.03143   -0.02695
 39 O    -0.01336   -0.01755    0.03470
 40 O     0.01399   -0.01783    0.03345
 41 O    -0.00416   -0.05946    0.27129
 42 O     0.00361    0.00766    0.05752
 43 Rh    0.00338   -0.22245   -0.28804
 44 Rh    0.00322    0.14429   -2.85856
 45 O    -0.00627   -0.18814    0.85179
 46 O     0.01612   -0.18477    0.84367
 47 O     0.00593   -0.00438    0.23628
 48 O    -0.00003    0.02395    1.16488
 49 Rh   -0.00001    0.01483   -0.92429
 50 Rh    0.00005    0.00033    1.10301
 51 O    -1.23068   -0.01367   -0.63790
 52 O     1.23066   -0.01367   -0.63786
 53 O     0.00012    0.00736   -0.70739
 54 O    -0.00013    0.01647    0.67297
 55 Rh    0.00023   -0.00654   -0.03289
 56 Rh   -0.00004    0.04363    0.40539
 57 O    -1.05796   -0.01204    0.03742
 58 O     1.05815   -0.01187    0.03771
 59 O    -0.00207    0.03563   -0.34652
 60 O     0.00036   -0.03892   -0.17738
 61 Rh    0.00494    0.41281    0.13109
 62 Rh    0.00122   -0.02103   -0.01792
 63 O     0.00538    0.01075    0.02620
 64 O    -0.00344    0.01239    0.02592
 65 O    -0.00181    0.05441   -0.10536
 66 O     0.00617    0.03172    0.00225
 67 Rh    0.00225    0.25096   -0.13569
 68 Rh    0.00557   -0.05185    0.06389
 69 O     0.03182    0.00869    0.65060
 70 O    -0.02927    0.00385    0.63155
 71 O     0.00825   -0.01615    0.04915
 72 N     0.02109    0.10726    0.07933
 73 O     0.03893   -0.13783    0.25459
 74 N    -0.04458    0.25649   -0.15519

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.236609    1.481965   23.434087    ( 0.0000,  0.0000,  0.0000)
  73 O      3.257368    3.669504   24.245232    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246462    2.546096   23.862330    ( 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  22:52:21  -2.99   +inf  -460.540648    3      1      
iter:   2  22:57:43  -3.46  -3.07  -460.861669    3      1      
iter:   3  23:03:01  -3.76  -2.28  -460.531011    2      1      
iter:   4  23:08:22  -4.20  -3.31  -460.530294    3      1      
iter:   5  23:13:37  -4.53  -3.55  -460.527487    3      1      
iter:   6  23:18:46  -4.75  -3.69  -460.527348    3      1      
iter:   7  23:24:11  -5.13  -3.71  -460.527257    2      1      
iter:   8  23:29:22  -5.42  -3.75  -460.527627    2      1      
iter:   9  23:34:40  -5.64  -4.25  -460.527429    2      1      
iter:  10  23:40:01  -5.69  -3.91  -460.528288    3      1      
iter:  11  23:45:21  -5.63  -3.62  -460.527804    2      1      
iter:  12  23:50:37  -6.13  -4.18  -460.527706    2      1      
iter:  13  23:55:52  -6.54  -4.30  -460.527710    2      1      
iter:  14  00:01:12  -6.91  -4.31  -460.527711    2      1      
iter:  15  00:06:25  -6.48  -4.46  -460.527295    2      1      
iter:  16  00:11:46  -6.55  -4.09  -460.527711    2      1      
iter:  17  00:17:02  -7.20  -4.22  -460.527639    2      1      
iter:  18  00:22:22  -7.39  -4.70  -460.527585    2      1      
iter:  19  00:27:32  -7.60  -4.91  -460.527589    2      1      

Converged after 19 iterations.

Dipole moment: (-56.660439, -38.574420, 0.462240) |e|*Ang

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

Kinetic:       +102.046937
Potential:     -257.119056
External:        +0.000000
XC:            -327.799962
Entropy (-ST):   -1.815737
Local:          +23.252361
--------------------------
Free energy:   -461.435458
Extrapolated:  -460.527589

Fermi level: -5.96577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17755    0.19836
  0   331     -5.95451    0.10486
  0   332     -5.93076    0.09186
  0   333     -5.92509    0.08882

  1   330     -6.09829    0.35113
  1   331     -6.02625    0.28745
  1   332     -5.96368    0.21990
  1   333     -5.96119    0.21714



Forces in eV/Ang:
  0 O    -0.00012   -0.01954    1.16777
  1 Rh   -0.00000   -0.00976   -0.93617
  2 Rh    0.00006   -0.00087    1.10274
  3 O    -1.20332   -0.00004   -0.63426
  4 O     1.20327   -0.00004   -0.63421
  5 O     0.00024   -0.01540   -0.67351
  6 O    -0.00006   -0.02139    0.66878
  7 Rh    0.00055    0.01052   -0.04314
  8 Rh   -0.00028   -0.01083    0.42117
  9 O    -1.01307    0.00356    0.03989
 10 O     1.01324    0.00336    0.04007
 11 O    -0.00196   -0.01625   -0.32606
 12 O     0.00033    0.08033   -0.16323
 13 Rh    0.00348   -0.14167    0.11713
 14 Rh   -0.00033   -0.00573   -0.01833
 15 O    -0.00447    0.01234    0.01228
 16 O     0.00836    0.01096    0.00705
 17 O    -0.00274    0.07248    0.00813
 18 O     0.00599   -0.00743   -0.01001
 19 Rh    0.00077   -0.02376   -0.06160
 20 Rh    0.00370   -0.34534   -0.75999
 21 O    -0.07498    0.14017    0.03370
 22 O     0.08638    0.13653    0.02428
 23 O    -0.00728    0.05958    0.08408
 24 O    -0.00001   -0.00384    1.19221
 25 Rh   -0.00000   -0.00545   -0.92313
 26 Rh    0.00010    0.00035    1.09020
 27 O    -1.23124    0.01350   -0.63730
 28 O     1.23119    0.01350   -0.63727
 29 O     0.00023    0.00789   -0.65139
 30 O    -0.00024    0.00501    0.74965
 31 Rh    0.00018   -0.00425   -0.02988
 32 Rh   -0.00020   -0.03492    0.28758
 33 O    -1.05179    0.00671    0.02822
 34 O     1.05193    0.00673    0.02838
 35 O    -0.00213   -0.01848   -0.39390
 36 O     0.00098   -0.03324   -0.02117
 37 Rh    0.00675   -0.27874    0.22652
 38 Rh    0.00025    0.03148   -0.02653
 39 O    -0.01307   -0.01750    0.03485
 40 O     0.01370   -0.01776    0.03358
 41 O    -0.00403   -0.06025    0.27427
 42 O     0.00359    0.00746    0.05728
 43 Rh    0.00284   -0.22350   -0.29065
 44 Rh    0.00336    0.14964   -2.86627
 45 O    -0.00450   -0.18660    0.84728
 46 O     0.01472   -0.18349    0.83970
 47 O     0.00613   -0.00373    0.23196
 48 O    -0.00003    0.02405    1.16568
 49 Rh   -0.00001    0.01502   -0.92445
 50 Rh    0.00005    0.00047    1.10334
 51 O    -1.23095   -0.01357   -0.63706
 52 O     1.23093   -0.01358   -0.63701
 53 O     0.00012    0.00745   -0.70659
 54 O    -0.00013    0.01648    0.67044
 55 Rh    0.00023   -0.00619   -0.03251
 56 Rh   -0.00006    0.04385    0.40496
 57 O    -1.05813   -0.01200    0.03706
 58 O     1.05833   -0.01182    0.03734
 59 O    -0.00207    0.03574   -0.34652
 60 O     0.00034   -0.03893   -0.17653
 61 Rh    0.00494    0.41368    0.13136
 62 Rh    0.00123   -0.02077   -0.01758
 63 O     0.00554    0.01075    0.02634
 64 O    -0.00359    0.01240    0.02606
 65 O    -0.00178    0.05441   -0.10373
 66 O     0.00615    0.03172    0.00231
 67 Rh    0.00222    0.25143   -0.13809
 68 Rh    0.00555   -0.05207    0.05994
 69 O     0.03266    0.00865    0.64885
 70 O    -0.03004    0.00376    0.62975
 71 O     0.00821   -0.01632    0.04485
 72 N     0.00164    0.34648    0.08403
 73 O     0.01110   -0.28727    0.12256
 74 N     0.03852    0.13533   -0.01630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.237215    1.488957   23.437072    ( 0.0000,  0.0000,  0.0000)
  73 O      3.258678    3.671215   24.245228    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245841    2.552499   23.857057    ( 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  00:38:50  -3.33   +inf  -460.707262    3      1      
iter:   2  00:44:15  -2.55  -2.43  -468.352137    3      1      
iter:   3  00:49:41  -2.95  -1.64  -460.689891    3      1      
iter:   4  00:55:02  -3.48  -2.51  -460.542152    3      1      
iter:   5  01:00:22  -4.22  -3.23  -460.537331    3      1      
iter:   6  01:05:41  -4.51  -3.41  -460.533830    2      1      
iter:   7  01:10:58  -4.69  -3.71  -460.531763    3      1      
iter:   8  01:16:21  -4.77  -3.75  -460.530836    3      1      
iter:   9  01:21:39  -5.22  -3.79  -460.531908    3      1      
iter:  10  01:27:03  -5.47  -3.61  -460.530554    2      1      
iter:  11  01:32:27  -5.86  -3.96  -460.530642    3      1      
iter:  12  01:37:42  -6.10  -4.13  -460.530340    2      1      
iter:  13  01:43:00  -6.37  -4.15  -460.530293    2      1      
iter:  14  01:48:22  -6.36  -4.39  -460.530202    2      1      
iter:  15  01:53:47  -6.67  -4.22  -460.530656    2      1      
iter:  16  01:59:02  -6.46  -3.92  -460.530013    2      1      
iter:  17  02:04:22  -6.61  -4.40  -460.530072    2      1      
iter:  18  02:09:35  -7.04  -4.44  -460.530000    2      1      
iter:  19  02:14:57  -7.37  -4.60  -460.530040    2      1      
iter:  20  02:20:13  -7.62  -4.72  -460.530052    2      1      

Converged after 20 iterations.

Dipole moment: (-56.660620, -38.572179, 0.464659) |e|*Ang

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

Kinetic:       +102.706680
Potential:     -257.619540
External:        +0.000000
XC:            -327.964162
Entropy (-ST):   -1.815718
Local:          +23.254829
--------------------------
Free energy:   -461.437911
Extrapolated:  -460.530052

Fermi level: -5.96336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17503    0.19833
  0   331     -5.95205    0.10483
  0   332     -5.92845    0.09191
  0   333     -5.92172    0.08830

  1   330     -6.09601    0.35123
  1   331     -6.02387    0.28747
  1   332     -5.96126    0.21988
  1   333     -5.95884    0.21719



Forces in eV/Ang:
  0 O    -0.00012   -0.01941    1.16633
  1 Rh   -0.00000   -0.00970   -0.93614
  2 Rh    0.00006   -0.00060    1.10298
  3 O    -1.20395   -0.00002   -0.63513
  4 O     1.20390   -0.00002   -0.63508
  5 O     0.00024   -0.01525   -0.67412
  6 O    -0.00005   -0.02121    0.67051
  7 Rh    0.00055    0.01053   -0.04236
  8 Rh   -0.00028   -0.01033    0.42199
  9 O    -1.01345    0.00357    0.04007
 10 O     1.01362    0.00337    0.04025
 11 O    -0.00196   -0.01601   -0.32540
 12 O     0.00037    0.08120   -0.16231
 13 Rh    0.00354   -0.14213    0.11780
 14 Rh   -0.00032   -0.00514   -0.01767
 15 O    -0.00442    0.01235    0.01182
 16 O     0.00831    0.01096    0.00656
 17 O    -0.00272    0.07213    0.01109
 18 O     0.00603   -0.00759   -0.01014
 19 Rh    0.00067   -0.02339   -0.05462
 20 Rh    0.00394   -0.34993   -0.77404
 21 O    -0.07604    0.14073    0.04212
 22 O     0.08755    0.13719    0.03274
 23 O    -0.00768    0.06126    0.08920
 24 O    -0.00001   -0.00384    1.19092
 25 Rh   -0.00000   -0.00514   -0.92305
 26 Rh    0.00011    0.00031    1.09060
 27 O    -1.23187    0.01359   -0.63803
 28 O     1.23181    0.01359   -0.63800
 29 O     0.00022    0.00786   -0.65209
 30 O    -0.00023    0.00496    0.75121
 31 Rh    0.00018   -0.00377   -0.02904
 32 Rh   -0.00019   -0.03499    0.28838
 33 O    -1.05213    0.00679    0.02842
 34 O     1.05227    0.00680    0.02858
 35 O    -0.00213   -0.01852   -0.39318
 36 O     0.00100   -0.03320   -0.02009
 37 Rh    0.00674   -0.27765    0.22747
 38 Rh    0.00025    0.03160   -0.02593
 39 O    -0.01287   -0.01742    0.03387
 40 O     0.01351   -0.01766    0.03257
 41 O    -0.00405   -0.06013    0.27973
 42 O     0.00362    0.00809    0.05684
 43 Rh    0.00252   -0.22344   -0.28533
 44 Rh    0.00365    0.15816   -2.86709
 45 O    -0.00427   -0.18512    0.85168
 46 O     0.01458   -0.18202    0.84399
 47 O     0.00612   -0.00551    0.23651
 48 O    -0.00003    0.02391    1.16421
 49 Rh   -0.00001    0.01465   -0.92443
 50 Rh    0.00005    0.00023    1.10351
 51 O    -1.23157   -0.01369   -0.63780
 52 O     1.23156   -0.01369   -0.63775
 53 O     0.00012    0.00731   -0.70720
 54 O    -0.00013    0.01633    0.67220
 55 Rh    0.00023   -0.00667   -0.03166
 56 Rh   -0.00006    0.04342    0.40565
 57 O    -1.05853   -0.01208    0.03735
 58 O     1.05873   -0.01191    0.03763
 59 O    -0.00208    0.03553   -0.34585
 60 O     0.00035   -0.03993   -0.17550
 61 Rh    0.00493    0.41313    0.13276
 62 Rh    0.00124   -0.02150   -0.01680
 63 O     0.00551    0.01067    0.02585
 64 O    -0.00355    0.01232    0.02558
 65 O    -0.00183    0.05415   -0.10385
 66 O     0.00617    0.03126    0.00191
 67 Rh    0.00218    0.25066   -0.13131
 68 Rh    0.00557   -0.05372    0.06634
 69 O     0.03226    0.00829    0.65452
 70 O    -0.02964    0.00337    0.63544
 71 O     0.00820   -0.01596    0.04988
 72 N    -0.00359    0.01125   -0.08826
 73 O     0.00157   -0.04286    0.15506
 74 N     0.04374    0.28377    0.04475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.238665    1.502744   23.441297    ( 0.0000,  0.0000,  0.0000)
  73 O      3.261990    3.678795   24.247120    ( 0.0000,  0.0000,  0.0000)
  74 N      3.244879    2.574973   23.844839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:31:30  -2.57   +inf  -460.537943    3      1      
iter:   2  02:36:48  -3.28  -3.06  -460.599678    3      1      
iter:   3  02:42:06  -3.68  -2.69  -460.575943    3      1      
iter:   4  02:47:31  -4.06  -2.75  -460.533228    3      1      
iter:   5  02:52:54  -4.36  -3.62  -460.533785    3      1      
iter:   6  02:58:18  -4.35  -3.48  -460.530966    3      1      
iter:   7  03:03:36  -4.26  -3.69  -460.529914    3      1      
iter:   8  03:08:59  -4.79  -3.68  -460.529564    2      1      
iter:   9  03:14:22  -5.31  -3.88  -460.529049    2      1      
iter:  10  03:19:43  -5.77  -4.05  -460.529289    2      1      
iter:  11  03:24:54  -5.90  -4.02  -460.528812    2      1      
iter:  12  03:30:11  -5.69  -4.07  -460.529177    2      1      
iter:  13  03:35:29  -6.03  -4.14  -460.528888    2      1      
iter:  14  03:40:44  -6.51  -4.05  -460.529094    2      1      
iter:  15  03:46:02  -6.66  -4.28  -460.528883    2      1      
iter:  16  03:51:14  -6.50  -4.60  -460.529060    2      1      
iter:  17  03:56:36  -6.82  -4.51  -460.528879    2      1      
iter:  18  04:01:46  -7.16  -4.57  -460.528953    2      1      
iter:  19  04:07:08  -7.24  -4.82  -460.528865    2      1      
iter:  20  04:12:30  -7.52  -4.35  -460.528964    2      1      

Converged after 20 iterations.

Dipole moment: (-56.660687, -38.559441, 0.473007) |e|*Ang

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

Kinetic:       +103.340197
Potential:     -258.095199
External:        +0.000000
XC:            -328.121968
Entropy (-ST):   -1.815375
Local:          +23.255693
--------------------------
Free energy:   -461.436652
Extrapolated:  -460.528964

Fermi level: -5.95655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16830    0.19835
  0   331     -5.94529    0.10486
  0   332     -5.92157    0.09187
  0   333     -5.91395    0.08780

  1   330     -6.08917    0.35120
  1   331     -6.01706    0.28748
  1   332     -5.95533    0.22086
  1   333     -5.95192    0.21708



Forces in eV/Ang:
  0 O    -0.00012   -0.01947    1.16690
  1 Rh    0.00000   -0.00959   -0.93682
  2 Rh    0.00006   -0.00065    1.10206
  3 O    -1.20350   -0.00000   -0.63495
  4 O     1.20346   -0.00000   -0.63490
  5 O     0.00024   -0.01525   -0.67361
  6 O    -0.00005   -0.02130    0.66865
  7 Rh    0.00055    0.01068   -0.04324
  8 Rh   -0.00027   -0.01071    0.42123
  9 O    -1.01319    0.00360    0.03948
 10 O     1.01336    0.00340    0.03966
 11 O    -0.00196   -0.01600   -0.32584
 12 O     0.00035    0.07967   -0.16319
 13 Rh    0.00359   -0.14008    0.11576
 14 Rh   -0.00033   -0.00537   -0.01909
 15 O    -0.00456    0.01224    0.01133
 16 O     0.00845    0.01084    0.00606
 17 O    -0.00256    0.06863    0.01620
 18 O     0.00604   -0.00699   -0.00977
 19 Rh    0.00059   -0.02218   -0.05539
 20 Rh    0.00374   -0.34662   -0.74988
 21 O    -0.07710    0.14269    0.04230
 22 O     0.08891    0.13956    0.03314
 23 O    -0.00810    0.06253    0.08899
 24 O    -0.00001   -0.00386    1.19153
 25 Rh    0.00000   -0.00527   -0.92365
 26 Rh    0.00011    0.00023    1.08959
 27 O    -1.23141    0.01354   -0.63788
 28 O     1.23135    0.01354   -0.63785
 29 O     0.00022    0.00779   -0.65167
 30 O    -0.00024    0.00498    0.74949
 31 Rh    0.00018   -0.00394   -0.02990
 32 Rh   -0.00018   -0.03502    0.28718
 33 O    -1.05173    0.00673    0.02782
 34 O     1.05187    0.00674    0.02798
 35 O    -0.00213   -0.01859   -0.39382
 36 O     0.00097   -0.03330   -0.01945
 37 Rh    0.00669   -0.27722    0.22460
 38 Rh    0.00026    0.03155   -0.02756
 39 O    -0.01277   -0.01732    0.03338
 40 O     0.01341   -0.01756    0.03204
 41 O    -0.00402   -0.06201    0.27183
 42 O     0.00360    0.00792    0.05707
 43 Rh    0.00208   -0.22857   -0.28726
 44 Rh    0.00391    0.17117   -2.87705
 45 O    -0.00288   -0.18287    0.85333
 46 O     0.01350   -0.17993    0.84590
 47 O     0.00615   -0.00712    0.24243
 48 O    -0.00003    0.02399    1.16481
 49 Rh   -0.00001    0.01466   -0.92510
 50 Rh    0.00005    0.00037    1.10253
 51 O    -1.23110   -0.01366   -0.63766
 52 O     1.23109   -0.01367   -0.63762
 53 O     0.00012    0.00741   -0.70660
 54 O    -0.00013    0.01642    0.67044
 55 Rh    0.00023   -0.00662   -0.03256
 56 Rh   -0.00005    0.04368    0.40453
 57 O    -1.05833   -0.01207    0.03682
 58 O     1.05852   -0.01189    0.03709
 59 O    -0.00208    0.03560   -0.34629
 60 O     0.00034   -0.03912   -0.17570
 61 Rh    0.00492    0.41280    0.13058
 62 Rh    0.00125   -0.02130   -0.01868
 63 O     0.00559    0.01070    0.02561
 64 O    -0.00362    0.01235    0.02533
 65 O    -0.00180    0.05374   -0.10365
 66 O     0.00619    0.03103    0.00275
 67 Rh    0.00208    0.25362   -0.13669
 68 Rh    0.00555   -0.05121    0.06493
 69 O     0.03268    0.00730    0.65507
 70 O    -0.03000    0.00240    0.63590
 71 O     0.00814   -0.01612    0.04957
 72 N    -0.02490    0.17666   -0.11927
 73 O    -0.02643    0.67358    0.33212
 74 N     0.07878   -0.68162    0.04603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.238380    1.503084   23.439274    ( 0.0000,  0.0000,  0.0000)
  73 O      3.261657    3.682609   24.250536    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245886    2.572327   23.846390    ( 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  04:23:40  -3.69   +inf  -460.543479    3      1      
iter:   2  04:29:08  -4.22  -3.22  -460.542198    3      1      
iter:   3  04:34:29  -4.46  -3.01  -460.538951    3      1      
iter:   4  04:39:55  -4.55  -3.22  -460.559547    3      1      
iter:   5  04:45:07  -4.54  -2.87  -460.533780    3      1      
iter:   6  04:50:32  -4.83  -3.35  -460.532698    3      1      
iter:   7  04:55:55  -5.48  -3.76  -460.532601    2      1      
iter:   8  05:01:21  -5.81  -3.81  -460.532627    2      1      
iter:   9  05:06:41  -5.58  -3.97  -460.532847    2      1      
iter:  10  05:12:06  -5.76  -4.29  -460.532486    2      1      
iter:  11  05:17:22  -5.78  -4.13  -460.532871    2      1      
iter:  12  05:22:43  -6.36  -4.38  -460.532670    2      1      
iter:  13  05:28:01  -6.63  -4.38  -460.532766    2      1      
iter:  14  05:33:24  -6.53  -4.04  -460.532692    2      1      
iter:  15  05:38:46  -6.56  -4.68  -460.532764    2      1      
iter:  16  05:44:11  -6.91  -4.58  -460.532675    2      1      
iter:  17  05:49:33  -7.45  -4.90  -460.532730    2      1      

Converged after 17 iterations.

Dipole moment: (-56.660613, -38.563704, 0.466696) |e|*Ang

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

Kinetic:       +102.982183
Potential:     -257.842433
External:        +0.000000
XC:            -328.012004
Entropy (-ST):   -1.815345
Local:          +23.247197
--------------------------
Free energy:   -461.440402
Extrapolated:  -460.532730

Fermi level: -5.96192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17372    0.19836
  0   331     -5.95069    0.10488
  0   332     -5.92696    0.09189
  0   333     -5.91920    0.08773

  1   330     -6.09459    0.35124
  1   331     -6.02241    0.28745
  1   332     -5.96051    0.22066
  1   333     -5.95733    0.21712



Forces in eV/Ang:
  0 O    -0.00012   -0.01947    1.16754
  1 Rh    0.00000   -0.00969   -0.93607
  2 Rh    0.00006   -0.00068    1.10248
  3 O    -1.20342   -0.00003   -0.63440
  4 O     1.20337   -0.00003   -0.63435
  5 O     0.00024   -0.01527   -0.67379
  6 O    -0.00005   -0.02130    0.66896
  7 Rh    0.00055    0.01051   -0.04284
  8 Rh   -0.00027   -0.01065    0.42177
  9 O    -1.01320    0.00358    0.03985
 10 O     1.01337    0.00337    0.04003
 11 O    -0.00196   -0.01604   -0.32579
 12 O     0.00035    0.08004   -0.16276
 13 Rh    0.00354   -0.14081    0.11589
 14 Rh   -0.00032   -0.00542   -0.01832
 15 O    -0.00427    0.01226    0.01199
 16 O     0.00816    0.01087    0.00674
 17 O    -0.00261    0.06939    0.01490
 18 O     0.00607   -0.00704   -0.01035
 19 Rh    0.00058   -0.02323   -0.05904
 20 Rh    0.00416   -0.34708   -0.76193
 21 O    -0.07711    0.14232    0.04000
 22 O     0.08878    0.13908    0.03075
 23 O    -0.00796    0.05966    0.08674
 24 O    -0.00001   -0.00382    1.19215
 25 Rh    0.00000   -0.00522   -0.92288
 26 Rh    0.00011    0.00032    1.09007
 27 O    -1.23131    0.01358   -0.63735
 28 O     1.23126    0.01358   -0.63731
 29 O     0.00022    0.00782   -0.65179
 30 O    -0.00023    0.00500    0.74973
 31 Rh    0.00018   -0.00389   -0.02951
 32 Rh   -0.00019   -0.03483    0.28789
 33 O    -1.05176    0.00679    0.02816
 34 O     1.05190    0.00680    0.02832
 35 O    -0.00213   -0.01851   -0.39360
 36 O     0.00098   -0.03315   -0.01977
 37 Rh    0.00667   -0.27756    0.22542
 38 Rh    0.00026    0.03159   -0.02691
 39 O    -0.01241   -0.01733    0.03412
 40 O     0.01305   -0.01757    0.03281
 41 O    -0.00403   -0.06173    0.27569
 42 O     0.00363    0.00762    0.05673
 43 Rh    0.00221   -0.22627   -0.29068
 44 Rh    0.00399    0.16374   -2.87006
 45 O    -0.00149   -0.18334    0.84310
 46 O     0.01197   -0.18040    0.83564
 47 O     0.00613   -0.00480    0.23615
 48 O    -0.00003    0.02396    1.16550
 49 Rh   -0.00001    0.01471   -0.92431
 50 Rh    0.00005    0.00030    1.10302
 51 O    -1.23103   -0.01366   -0.63709
 52 O     1.23101   -0.01367   -0.63705
 53 O     0.00011    0.00740   -0.70672
 54 O    -0.00013    0.01639    0.67066
 55 Rh    0.00023   -0.00651   -0.03218
 56 Rh   -0.00005    0.04350    0.40521
 57 O    -1.05831   -0.01210    0.03711
 58 O     1.05850   -0.01192    0.03739
 59 O    -0.00207    0.03555   -0.34628
 60 O     0.00035   -0.03939   -0.17563
 61 Rh    0.00492    0.41329    0.13134
 62 Rh    0.00124   -0.02126   -0.01796
 63 O     0.00584    0.01068    0.02609
 64 O    -0.00387    0.01233    0.02582
 65 O    -0.00181    0.05408   -0.10279
 66 O     0.00620    0.03141    0.00212
 67 Rh    0.00210    0.25283   -0.13925
 68 Rh    0.00558   -0.05185    0.06213
 69 O     0.03241    0.00802    0.64993
 70 O    -0.02978    0.00311    0.63083
 71 O     0.00819   -0.01588    0.04690
 72 N    -0.01362    0.01150   -0.16271
 73 O    -0.03401    0.10982    0.13841
 74 N     0.06863   -0.02296    0.23412

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.238040    1.507037   23.436574    ( 0.0000,  0.0000,  0.0000)
  73 O      3.261150    3.686734   24.253802    ( 0.0000,  0.0000,  0.0000)
  74 N      3.247751    2.570361   23.850319    ( 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  06:06:44  -3.51   +inf  -460.539397    3      1      
iter:   2  06:12:10  -4.04  -3.30  -460.610873    2      1      
iter:   3  06:17:28  -4.35  -2.62  -460.539112    2      1      
iter:   4  06:22:55  -4.38  -3.25  -460.534135    3      1      
iter:   5  06:28:16  -4.47  -3.33  -460.534770    3      1      
iter:   6  06:33:40  -4.93  -3.63  -460.533592    3      1      
iter:   7  06:38:54  -5.77  -3.88  -460.533614    2      1      
iter:   8  06:44:19  -5.89  -4.03  -460.533950    2      1      
iter:   9  06:49:42  -6.18  -4.02  -460.533849    2      1      
iter:  10  06:55:06  -5.64  -3.59  -460.533778    3      1      
iter:  11  07:00:33  -5.56  -4.01  -460.533878    2      1      
iter:  12  07:06:00  -6.15  -4.29  -460.533528    2      1      
iter:  13  07:11:19  -6.33  -4.43  -460.533689    2      1      
iter:  14  07:16:40  -6.91  -4.52  -460.533655    2      1      
iter:  15  07:21:50  -7.06  -4.70  -460.533527    2      1      
iter:  16  07:27:20  -7.39  -4.48  -460.533630    2      1      
iter:  17  07:32:35  -7.67  -4.58  -460.533600    2      1      

Converged after 17 iterations.

Dipole moment: (-56.660383, -38.566629, 0.462131) |e|*Ang

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

Kinetic:       +102.832863
Potential:     -257.733973
External:        +0.000000
XC:            -327.974085
Entropy (-ST):   -1.815404
Local:          +23.249297
--------------------------
Free energy:   -461.441302
Extrapolated:  -460.533600

Fermi level: -5.96573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17753    0.19836
  0   331     -5.95449    0.10487
  0   332     -5.93080    0.09190
  0   333     -5.92305    0.08775

  1   330     -6.09840    0.35124
  1   331     -6.02622    0.28745
  1   332     -5.96411    0.22042
  1   333     -5.96119    0.21717



Forces in eV/Ang:
  0 O    -0.00012   -0.01942    1.16765
  1 Rh    0.00000   -0.00962   -0.93586
  2 Rh    0.00006   -0.00061    1.10253
  3 O    -1.20355   -0.00001   -0.63451
  4 O     1.20350   -0.00001   -0.63446
  5 O     0.00024   -0.01525   -0.67375
  6 O    -0.00005   -0.02125    0.66935
  7 Rh    0.00055    0.01059   -0.04252
  8 Rh   -0.00027   -0.01036    0.42202
  9 O    -1.01325    0.00359    0.04004
 10 O     1.01341    0.00338    0.04022
 11 O    -0.00197   -0.01592   -0.32585
 12 O     0.00036    0.08083   -0.16238
 13 Rh    0.00348   -0.14123    0.11660
 14 Rh   -0.00031   -0.00512   -0.01801
 15 O    -0.00420    0.01231    0.01211
 16 O     0.00809    0.01093    0.00686
 17 O    -0.00266    0.07055    0.01431
 18 O     0.00605   -0.00711   -0.01040
 19 Rh    0.00056   -0.02351   -0.05850
 20 Rh    0.00445   -0.34688   -0.77429
 21 O    -0.07725    0.14209    0.04200
 22 O     0.08885    0.13867    0.03274
 23 O    -0.00790    0.05932    0.08714
 24 O    -0.00001   -0.00384    1.19231
 25 Rh    0.00000   -0.00517   -0.92274
 26 Rh    0.00010    0.00028    1.09007
 27 O    -1.23146    0.01358   -0.63742
 28 O     1.23140    0.01358   -0.63739
 29 O     0.00022    0.00780   -0.65178
 30 O    -0.00023    0.00497    0.75005
 31 Rh    0.00018   -0.00380   -0.02910
 32 Rh   -0.00019   -0.03492    0.28840
 33 O    -1.05185    0.00683    0.02842
 34 O     1.05199    0.00684    0.02858
 35 O    -0.00213   -0.01856   -0.39345
 36 O     0.00100   -0.03297   -0.02002
 37 Rh    0.00666   -0.27796    0.22630
 38 Rh    0.00025    0.03154   -0.02662
 39 O    -0.01247   -0.01732    0.03422
 40 O     0.01311   -0.01757    0.03291
 41 O    -0.00405   -0.06109    0.27985
 42 O     0.00362    0.00768    0.05675
 43 Rh    0.00252   -0.22393   -0.28837
 44 Rh    0.00384    0.16070   -2.86679
 45 O    -0.00163   -0.18308    0.84283
 46 O     0.01206   -0.18006    0.83532
 47 O     0.00600   -0.00475    0.23399
 48 O    -0.00003    0.02392    1.16555
 49 Rh   -0.00001    0.01459   -0.92417
 50 Rh    0.00005    0.00028    1.10302
 51 O    -1.23117   -0.01368   -0.63720
 52 O     1.23115   -0.01369   -0.63716
 53 O     0.00011    0.00736   -0.70672
 54 O    -0.00013    0.01637    0.67107
 55 Rh    0.00023   -0.00671   -0.03173
 56 Rh   -0.00005    0.04337    0.40558
 57 O    -1.05837   -0.01215    0.03736
 58 O     1.05856   -0.01197    0.03764
 59 O    -0.00207    0.03549   -0.34624
 60 O     0.00035   -0.04009   -0.17570
 61 Rh    0.00492    0.41333    0.13196
 62 Rh    0.00123   -0.02150   -0.01755
 63 O     0.00574    0.01060    0.02618
 64 O    -0.00378    0.01225    0.02591
 65 O    -0.00181    0.05414   -0.10284
 66 O     0.00620    0.03142    0.00191
 67 Rh    0.00209    0.25113   -0.13583
 68 Rh    0.00560   -0.05390    0.06328
 69 O     0.03236    0.00828    0.65037
 70 O    -0.02974    0.00340    0.63128
 71 O     0.00817   -0.01569    0.04723
 72 N    -0.00031   -0.26290   -0.23361
 73 O    -0.03023   -0.27894    0.02973
 74 N     0.03889    0.64707    0.38651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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      3.237971    1.522230   23.429699    ( 0.0000,  0.0000,  0.0000)
  73 O      3.261387    3.700445   24.261674    ( 0.0000,  0.0000,  0.0000)
  74 N      3.252296    2.583249   23.857855    ( 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  07:43:47  -2.73   +inf  -460.575675    3      1      
iter:   2  07:49:12  -3.21  -2.83  -461.614300    3      1      
iter:   3  07:54:27  -3.54  -2.03  -460.547594    2      1      
iter:   4  07:59:51  -4.03  -3.16  -460.546432    3      1      
iter:   5  08:05:11  -4.27  -3.25  -460.537989    3      1      
iter:   6  08:10:34  -4.50  -3.50  -460.538059    3      1      
iter:   7  08:15:46  -5.08  -3.56  -460.537717    2      1      
iter:   8  08:20:53  -5.37  -3.69  -460.538865    2      1      
iter:   9  08:26:16  -5.67  -3.76  -460.537958    2      1      
iter:  10  08:31:35  -5.81  -3.76  -460.538339    3      1      
iter:  11  08:36:55  -5.54  -3.91  -460.538396    3      1      
iter:  12  08:42:14  -6.04  -4.11  -460.538205    2      1      
iter:  13  08:47:22  -6.23  -4.18  -460.538325    2      1      
iter:  14  08:52:43  -6.67  -4.10  -460.538193    2      1      
iter:  15  08:57:52  -6.57  -4.40  -460.537978    2      1      
iter:  16  09:03:11  -7.22  -4.76  -460.538152    2      1      
iter:  17  09:08:32  -6.91  -4.57  -460.538025    2      1      
iter:  18  09:13:55  -7.14  -4.53  -460.538019    2      1      
iter:  19  09:19:01  -7.66  -4.94  -460.538065    2      1      

Converged after 19 iterations.

Dipole moment: (-56.659386, -38.560638, 0.464030) |e|*Ang

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

Kinetic:       +102.303955
Potential:     -257.331438
External:        +0.000000
XC:            -327.860145
Entropy (-ST):   -1.815759
Local:          +23.257442
--------------------------
Free energy:   -461.445945
Extrapolated:  -460.538065

Fermi level: -5.96419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17592    0.19835
  0   331     -5.95290    0.10485
  0   332     -5.92921    0.09187
  0   333     -5.92215    0.08810

  1   330     -6.09673    0.35115
  1   331     -6.02469    0.28747
  1   332     -5.96270    0.22057
  1   333     -5.95962    0.21715



Forces in eV/Ang:
  0 O    -0.00012   -0.01960    1.16782
  1 Rh    0.00000   -0.00974   -0.93627
  2 Rh    0.00006   -0.00091    1.10274
  3 O    -1.20345   -0.00003   -0.63433
  4 O     1.20340   -0.00003   -0.63428
  5 O     0.00024   -0.01542   -0.67356
  6 O    -0.00006   -0.02144    0.66885
  7 Rh    0.00056    0.01049   -0.04299
  8 Rh   -0.00027   -0.01099    0.42161
  9 O    -1.01320    0.00357    0.03996
 10 O     1.01337    0.00336    0.04014
 11 O    -0.00197   -0.01622   -0.32596
 12 O     0.00035    0.07982   -0.16318
 13 Rh    0.00324   -0.13937    0.11647
 14 Rh   -0.00030   -0.00581   -0.01797
 15 O    -0.00437    0.01226    0.01218
 16 O     0.00825    0.01091    0.00695
 17 O    -0.00267    0.06849    0.01333
 18 O     0.00601   -0.00717   -0.00982
 19 Rh    0.00056   -0.02258   -0.06029
 20 Rh    0.00545   -0.33283   -0.75646
 21 O    -0.07777    0.14203    0.04120
 22 O     0.08929    0.13847    0.03234
 23 O    -0.00802    0.05865    0.08305
 24 O    -0.00001   -0.00382    1.19230
 25 Rh    0.00000   -0.00544   -0.92314
 26 Rh    0.00010    0.00034    1.09019
 27 O    -1.23137    0.01346   -0.63738
 28 O     1.23132    0.01347   -0.63735
 29 O     0.00022    0.00781   -0.65153
 30 O    -0.00023    0.00503    0.74974
 31 Rh    0.00018   -0.00424   -0.02967
 32 Rh   -0.00020   -0.03473    0.28771
 33 O    -1.05181    0.00667    0.02826
 34 O     1.05195    0.00670    0.02843
 35 O    -0.00213   -0.01852   -0.39390
 36 O     0.00103   -0.03303   -0.01977
 37 Rh    0.00655   -0.27960    0.22573
 38 Rh    0.00024    0.03159   -0.02627
 39 O    -0.01261   -0.01735    0.03428
 40 O     0.01326   -0.01764    0.03296
 41 O    -0.00413   -0.06143    0.27381
 42 O     0.00362    0.00790    0.05699
 43 Rh    0.00322   -0.22644   -0.29169
 44 Rh    0.00349    0.16414   -2.87818
 45 O    -0.00043   -0.18092    0.83830
 46 O     0.01075   -0.17770    0.83045
 47 O     0.00577   -0.00406    0.23343
 48 O    -0.00003    0.02409    1.16579
 49 Rh   -0.00001    0.01500   -0.92456
 50 Rh    0.00005    0.00051    1.10329
 51 O    -1.23108   -0.01354   -0.63712
 52 O     1.23106   -0.01355   -0.63707
 53 O     0.00011    0.00753   -0.70656
 54 O    -0.00013    0.01650    0.67054
 55 Rh    0.00023   -0.00613   -0.03232
 56 Rh   -0.00004    0.04376    0.40522
 57 O    -1.05832   -0.01199    0.03717
 58 O     1.05851   -0.01181    0.03746
 59 O    -0.00207    0.03575   -0.34641
 60 O     0.00036   -0.03958   -0.17611
 61 Rh    0.00493    0.41359    0.13132
 62 Rh    0.00121   -0.02087   -0.01753
 63 O     0.00566    0.01073    0.02629
 64 O    -0.00371    0.01237    0.02601
 65 O    -0.00179    0.05439   -0.10295
 66 O     0.00623    0.03129    0.00254
 67 Rh    0.00210    0.25255   -0.13884
 68 Rh    0.00560   -0.05400    0.05939
 69 O     0.03287    0.00795    0.64992
 70 O    -0.03027    0.00315    0.63085
 71 O     0.00818   -0.01634    0.04500
 72 N     0.02478    0.12065   -0.05022
 73 O    -0.01178   -0.31760    0.03783
 74 N    -0.05726    0.36351    0.18418

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.238803    1.535453   23.427670    ( 0.0000,  0.0000,  0.0000)
  73 O      3.262569    3.709634   24.266212    ( 0.0000,  0.0000,  0.0000)
  74 N      3.252831    2.597420   23.857967    ( 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  09:30:16  -2.96   +inf  -460.564067    2      1      
iter:   2  09:35:41  -3.32  -2.85  -461.592774    2      1      
iter:   3  09:41:11  -3.67  -2.05  -460.547754    3      1      
iter:   4  09:46:34  -4.30  -3.40  -460.543168    3      1      
iter:   5  09:51:58  -4.67  -3.57  -460.543042    3      1      
iter:   6  09:57:08  -4.79  -3.70  -460.541752    3      1      
iter:   7  10:02:33  -5.26  -3.96  -460.541987    2      1      
iter:   8  10:08:01  -5.58  -4.08  -460.541832    2      1      
iter:   9  10:13:24  -5.84  -4.05  -460.542472    2      1      
iter:  10  10:18:45  -5.92  -3.92  -460.541484    2      1      
iter:  11  10:23:57  -6.01  -4.13  -460.541863    2      1      
iter:  12  10:29:12  -6.44  -4.22  -460.541739    2      1      
iter:  13  10:34:26  -6.63  -4.51  -460.541777    2      1      
iter:  14  10:39:47  -6.92  -4.65  -460.541713    2      1      
iter:  15  10:45:07  -7.03  -4.27  -460.541844    2      1      
iter:  16  10:50:27  -7.12  -4.62  -460.541629    2      1      
iter:  17  10:55:45  -7.35  -4.61  -460.541745    2      1      
iter:  18  11:01:03  -7.34  -4.67  -460.541718    2      1      
iter:  19  11:06:21  -7.35  -4.87  -460.541754    2      1      
iter:  20  11:11:48  -7.59  -5.03  -460.541727    2      1      

Converged after 20 iterations.

Dipole moment: (-56.659201, -38.553640, 0.467377) |e|*Ang

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

Kinetic:       +102.268072
Potential:     -257.287592
External:        +0.000000
XC:            -327.875796
Entropy (-ST):   -1.815920
Local:          +23.261549
--------------------------
Free energy:   -461.449688
Extrapolated:  -460.541727

Fermi level: -5.96087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17249    0.19833
  0   331     -5.94949    0.10479
  0   332     -5.92595    0.09190
  0   333     -5.91844    0.08789

  1   330     -6.09350    0.35121
  1   331     -6.02132    0.28741
  1   332     -5.95941    0.22060
  1   333     -5.95629    0.21713



Forces in eV/Ang:
  0 O    -0.00012   -0.01946    1.16722
  1 Rh    0.00000   -0.00969   -0.93555
  2 Rh    0.00006   -0.00063    1.10331
  3 O    -1.20373   -0.00002   -0.63484
  4 O     1.20368   -0.00002   -0.63479
  5 O     0.00023   -0.01523   -0.67421
  6 O    -0.00005   -0.02124    0.67024
  7 Rh    0.00056    0.01058   -0.04216
  8 Rh   -0.00027   -0.01061    0.42271
  9 O    -1.01345    0.00358    0.03991
 10 O     1.01362    0.00338    0.04009
 11 O    -0.00197   -0.01597   -0.32546
 12 O     0.00036    0.08030   -0.16273
 13 Rh    0.00322   -0.13782    0.11676
 14 Rh   -0.00031   -0.00531   -0.01717
 15 O    -0.00424    0.01226    0.01202
 16 O     0.00812    0.01091    0.00680
 17 O    -0.00264    0.06657    0.01351
 18 O     0.00598   -0.00731   -0.01026
 19 Rh    0.00067   -0.02130   -0.05392
 20 Rh    0.00499   -0.32645   -0.74316
 21 O    -0.07901    0.14245    0.04646
 22 O     0.09072    0.13930    0.03830
 23 O    -0.00753    0.05982    0.08650
 24 O    -0.00001   -0.00384    1.19185
 25 Rh    0.00000   -0.00517   -0.92236
 26 Rh    0.00010    0.00030    1.09090
 27 O    -1.23162    0.01359   -0.63778
 28 O     1.23157    0.01360   -0.63775
 29 O     0.00022    0.00774   -0.65227
 30 O    -0.00023    0.00498    0.75101
 31 Rh    0.00018   -0.00383   -0.02876
 32 Rh   -0.00020   -0.03475    0.28868
 33 O    -1.05199    0.00677    0.02822
 34 O     1.05213    0.00679    0.02838
 35 O    -0.00213   -0.01855   -0.39330
 36 O     0.00105   -0.03288   -0.01870
 37 Rh    0.00652   -0.27907    0.22620
 38 Rh    0.00023    0.03162   -0.02575
 39 O    -0.01238   -0.01723    0.03383
 40 O     0.01302   -0.01751    0.03252
 41 O    -0.00405   -0.06194    0.27637
 42 O     0.00360    0.00828    0.05654
 43 Rh    0.00348   -0.22841   -0.28706
 44 Rh    0.00316    0.17023   -2.87554
 45 O    -0.00072   -0.17805    0.83987
 46 O     0.01113   -0.17498    0.83273
 47 O     0.00599   -0.00596    0.23922
 48 O    -0.00003    0.02396    1.16515
 49 Rh   -0.00001    0.01467   -0.92384
 50 Rh    0.00005    0.00027    1.10383
 51 O    -1.23133   -0.01369   -0.63753
 52 O     1.23131   -0.01369   -0.63749
 53 O     0.00011    0.00740   -0.70726
 54 O    -0.00013    0.01635    0.67197
 55 Rh    0.00023   -0.00662   -0.03143
 56 Rh   -0.00003    0.04334    0.40629
 57 O    -1.05857   -0.01211    0.03717
 58 O     1.05876   -0.01194    0.03746
 59 O    -0.00207    0.03553   -0.34585
 60 O     0.00038   -0.04054   -0.17540
 61 Rh    0.00492    0.41261    0.13221
 62 Rh    0.00120   -0.02145   -0.01677
 63 O     0.00576    0.01062    0.02620
 64 O    -0.00382    0.01227    0.02593
 65 O    -0.00181    0.05424   -0.10232
 66 O     0.00621    0.03113    0.00208
 67 Rh    0.00214    0.25291   -0.13552
 68 Rh    0.00560   -0.05449    0.06372
 69 O     0.03250    0.00704    0.65315
 70 O    -0.02988    0.00224    0.63411
 71 O     0.00817   -0.01610    0.04912
 72 N     0.01639    0.27689    0.03437
 73 O    -0.00427   -0.06597    0.12116
 74 N    -0.05556    0.00627    0.10197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.239881    1.554114   23.424966    ( 0.0000,  0.0000,  0.0000)
  73 O      3.264132    3.722695   24.272957    ( 0.0000,  0.0000,  0.0000)
  74 N      3.253687    2.615529   23.858285    ( 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  11:23:30  -2.69   +inf  -460.583564    3      1      
iter:   2  11:28:53  -3.17  -2.78  -461.832291    3      1      
iter:   3  11:34:06  -3.53  -2.00  -460.557411    3      1      
iter:   4  11:39:28  -4.09  -3.24  -460.549689    3      1      
iter:   5  11:44:45  -4.31  -3.33  -460.549711    3      1      
iter:   6  11:50:09  -4.42  -3.41  -460.545838    3      1      
iter:   7  11:55:26  -4.99  -3.93  -460.545941    2      1      
iter:   8  12:00:51  -5.30  -4.09  -460.545942    2      1      
iter:   9  12:06:08  -5.71  -3.71  -460.546622    2      1      
iter:  10  12:11:32  -5.72  -3.72  -460.545290    2      1      
iter:  11  12:16:43  -5.64  -4.02  -460.545728    3      1      
iter:  12  12:21:57  -5.84  -4.15  -460.545393    2      1      
iter:  13  12:27:02  -6.29  -4.25  -460.545430    2      1      
iter:  14  12:32:21  -6.62  -4.46  -460.545407    2      1      
iter:  15  12:37:46  -6.68  -4.08  -460.545742    2      1      
iter:  16  12:43:03  -6.81  -4.08  -460.545291    2      1      
iter:  17  12:48:11  -6.88  -4.43  -460.545492    2      1      
iter:  18  12:53:32  -7.05  -4.46  -460.545390    2      1      
iter:  19  12:58:39  -6.96  -4.59  -460.545431    2      1      
iter:  20  13:04:00  -7.14  -4.87  -460.545421    2      1      
iter:  21  13:09:22  -7.18  -4.56  -460.545547    2      1      
iter:  22  13:14:42  -7.56  -4.52  -460.545408    2      1      

Converged after 22 iterations.

Dipole moment: (-56.658872, -38.545766, 0.470766) |e|*Ang

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

Kinetic:       +102.363188
Potential:     -257.352115
External:        +0.000000
XC:            -327.912087
Entropy (-ST):   -1.816095
Local:          +23.263653
--------------------------
Free energy:   -461.453455
Extrapolated:  -460.545408

Fermi level: -5.95837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16991    0.19831
  0   331     -5.94696    0.10478
  0   332     -5.92339    0.09188
  0   333     -5.91572    0.08777

  1   330     -6.09089    0.35113
  1   331     -6.01888    0.28747
  1   332     -5.95736    0.22110
  1   333     -5.95379    0.21714



Forces in eV/Ang:
  0 O    -0.00012   -0.01957    1.16693
  1 Rh    0.00001   -0.00969   -0.93682
  2 Rh    0.00006   -0.00086    1.10215
  3 O    -1.20352   -0.00002   -0.63499
  4 O     1.20347   -0.00002   -0.63494
  5 O     0.00023   -0.01536   -0.67421
  6 O    -0.00006   -0.02144    0.66985
  7 Rh    0.00056    0.01058   -0.04269
  8 Rh   -0.00027   -0.01121    0.42233
  9 O    -1.01343    0.00359    0.04024
 10 O     1.01359    0.00339    0.04042
 11 O    -0.00197   -0.01621   -0.32551
 12 O     0.00036    0.07913   -0.16292
 13 Rh    0.00319   -0.13636    0.11601
 14 Rh   -0.00031   -0.00591   -0.01722
 15 O    -0.00436    0.01218    0.01250
 16 O     0.00825    0.01083    0.00726
 17 O    -0.00261    0.06416    0.01490
 18 O     0.00598   -0.00750   -0.00962
 19 Rh    0.00062   -0.02006   -0.05171
 20 Rh    0.00530   -0.31942   -0.72892
 21 O    -0.08053    0.14369    0.05002
 22 O     0.09241    0.14085    0.04232
 23 O    -0.00755    0.05965    0.08703
 24 O    -0.00001   -0.00383    1.19145
 25 Rh    0.00000   -0.00544   -0.92359
 26 Rh    0.00010    0.00029    1.08957
 27 O    -1.23141    0.01348   -0.63803
 28 O     1.23136    0.01348   -0.63800
 29 O     0.00022    0.00770   -0.65228
 30 O    -0.00023    0.00499    0.75078
 31 Rh    0.00018   -0.00424   -0.02931
 32 Rh   -0.00019   -0.03466    0.28805
 33 O    -1.05192    0.00664    0.02849
 34 O     1.05206    0.00666    0.02865
 35 O    -0.00213   -0.01857   -0.39336
 36 O     0.00104   -0.03289   -0.01782
 37 Rh    0.00648   -0.27973    0.22466
 38 Rh    0.00023    0.03174   -0.02584
 39 O    -0.01230   -0.01731    0.03423
 40 O     0.01295   -0.01759    0.03289
 41 O    -0.00404   -0.06274    0.26939
 42 O     0.00359    0.00858    0.05703
 43 Rh    0.00350   -0.23175   -0.28653
 44 Rh    0.00311    0.17595   -2.88056
 45 O     0.00039   -0.17603    0.83895
 46 O     0.01011   -0.17306    0.83207
 47 O     0.00600   -0.00681    0.24310
 48 O    -0.00003    0.02408    1.16489
 49 Rh   -0.00001    0.01495   -0.92512
 50 Rh    0.00005    0.00051    1.10266
 51 O    -1.23111   -0.01358   -0.63777
 52 O     1.23109   -0.01358   -0.63773
 53 O     0.00011    0.00758   -0.70721
 54 O    -0.00013    0.01653    0.67161
 55 Rh    0.00023   -0.00619   -0.03198
 56 Rh   -0.00003    0.04378    0.40584
 57 O    -1.05859   -0.01199    0.03747
 58 O     1.05878   -0.01181    0.03776
 59 O    -0.00207    0.03580   -0.34588
 60 O     0.00038   -0.03990   -0.17525
 61 Rh    0.00492    0.41293    0.13132
 62 Rh    0.00120   -0.02103   -0.01693
 63 O     0.00573    0.01078    0.02686
 64 O    -0.00379    0.01243    0.02658
 65 O    -0.00181    0.05426   -0.10231
 66 O     0.00622    0.03117    0.00273
 67 Rh    0.00213    0.25479   -0.13664
 68 Rh    0.00562   -0.05385    0.06433
 69 O     0.03261    0.00693    0.65445
 70 O    -0.02999    0.00213    0.63542
 71 O     0.00815   -0.01577    0.05085
 72 N     0.00949    0.34404    0.13434
 73 O     0.01374    0.04206    0.16534
 74 N    -0.04835   -0.22585    0.03378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.241005    1.574607   23.422627    ( 0.0000,  0.0000,  0.0000)
  73 O      3.265427    3.734216   24.278701    ( 0.0000,  0.0000,  0.0000)
  74 N      3.253989    2.631236   23.862297    ( 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  13:26:20  -2.71   +inf  -460.582161    3      1      
iter:   2  13:31:52  -3.21  -2.83  -461.555541    3      1      
iter:   3  13:37:15  -3.58  -2.06  -460.567230    2      1      
iter:   4  13:42:24  -4.07  -3.08  -460.556942    3      1      
iter:   5  13:47:47  -4.34  -3.26  -460.554082    3      1      
iter:   6  13:52:59  -4.30  -3.48  -460.550502    2      1      
iter:   7  13:58:21  -4.69  -3.86  -460.550728    2      1      
iter:   8  14:03:29  -5.11  -3.75  -460.549979    2      1      
iter:   9  14:08:51  -5.43  -3.75  -460.550716    3      1      
iter:  10  14:14:13  -5.46  -3.79  -460.549585    2      1      
iter:  11  14:19:39  -5.51  -3.81  -460.549807    3      1      
iter:  12  14:24:46  -5.80  -4.11  -460.549509    2      1      
iter:  13  14:30:05  -6.15  -4.25  -460.549520    2      1      
iter:  14  14:35:27  -6.34  -4.38  -460.549351    2      1      
iter:  15  14:40:43  -6.63  -3.99  -460.549681    2      1      
iter:  16  14:45:54  -6.57  -4.28  -460.549281    2      1      
iter:  17  14:51:11  -6.84  -4.28  -460.549510    2      1      
iter:  18  14:56:29  -6.75  -4.18  -460.549377    2      1      
iter:  19  15:01:45  -6.75  -4.36  -460.549409    2      1      
iter:  20  15:06:53  -6.99  -4.70  -460.549387    2      1      
iter:  21  15:12:10  -7.01  -4.45  -460.549626    2      1      
iter:  22  15:17:17  -7.35  -4.48  -460.549437    2      1      
iter:  23  15:22:34  -7.56  -4.84  -460.549533    2      1      

Converged after 23 iterations.

Dipole moment: (-56.658909, -38.538423, 0.473623) |e|*Ang

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

Kinetic:       +102.890416
Potential:     -257.750548
External:        +0.000000
XC:            -328.046254
Entropy (-ST):   -1.815978
Local:          +23.264841
--------------------------
Free energy:   -461.457522
Extrapolated:  -460.549533

Fermi level: -5.95516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16677    0.19832
  0   331     -5.94372    0.10476
  0   332     -5.92021    0.09189
  0   333     -5.91231    0.08766

  1   330     -6.08786    0.35126
  1   331     -6.01544    0.28724
  1   332     -5.95428    0.22124
  1   333     -5.95041    0.21694



Forces in eV/Ang:
  0 O    -0.00012   -0.01952    1.16694
  1 Rh    0.00001   -0.00965   -0.93455
  2 Rh    0.00006   -0.00079    1.10402
  3 O    -1.20389   -0.00002   -0.63496
  4 O     1.20384   -0.00001   -0.63491
  5 O     0.00023   -0.01525   -0.67428
  6 O    -0.00006   -0.02134    0.67097
  7 Rh    0.00056    0.01066   -0.04146
  8 Rh   -0.00026   -0.01114    0.42395
  9 O    -1.01331    0.00359    0.04037
 10 O     1.01347    0.00339    0.04056
 11 O    -0.00197   -0.01610   -0.32523
 12 O     0.00038    0.07928   -0.16363
 13 Rh    0.00318   -0.13541    0.11423
 14 Rh   -0.00031   -0.00576   -0.01812
 15 O    -0.00417    0.01220    0.01173
 16 O     0.00805    0.01084    0.00652
 17 O    -0.00271    0.06233    0.01558
 18 O     0.00599   -0.00728   -0.01052
 19 Rh    0.00057   -0.01887   -0.05055
 20 Rh    0.00569   -0.31066   -0.71479
 21 O    -0.08212    0.14539    0.05411
 22 O     0.09415    0.14289    0.04689
 23 O    -0.00749    0.06033    0.08768
 24 O    -0.00001   -0.00385    1.19152
 25 Rh    0.00000   -0.00540   -0.92126
 26 Rh    0.00010    0.00025    1.09150
 27 O    -1.23176    0.01352   -0.63797
 28 O     1.23171    0.01352   -0.63794
 29 O     0.00021    0.00764   -0.65233
 30 O    -0.00023    0.00497    0.75196
 31 Rh    0.00018   -0.00411   -0.02802
 32 Rh   -0.00019   -0.03469    0.28944
 33 O    -1.05174    0.00672    0.02866
 34 O     1.05188    0.00674    0.02883
 35 O    -0.00212   -0.01860   -0.39309
 36 O     0.00107   -0.03283   -0.01787
 37 Rh    0.00643   -0.27927    0.22286
 38 Rh    0.00023    0.03165   -0.02696
 39 O    -0.01204   -0.01721    0.03302
 40 O     0.01269   -0.01749    0.03171
 41 O    -0.00405   -0.06319    0.26899
 42 O     0.00360    0.00868    0.05606
 43 Rh    0.00342   -0.23424   -0.28593
 44 Rh    0.00315    0.17980   -2.87992
 45 O     0.00111   -0.17416    0.83824
 46 O     0.00946   -0.17128    0.83167
 47 O     0.00606   -0.00790    0.24542
 48 O    -0.00003    0.02406    1.16487
 49 Rh   -0.00001    0.01485   -0.92280
 50 Rh    0.00005    0.00048    1.10450
 51 O    -1.23146   -0.01362   -0.63774
 52 O     1.23144   -0.01363   -0.63769
 53 O     0.00010    0.00753   -0.70729
 54 O    -0.00013    0.01645    0.67277
 55 Rh    0.00023   -0.00638   -0.03074
 56 Rh   -0.00003    0.04372    0.40740
 57 O    -1.05845   -0.01209    0.03766
 58 O     1.05864   -0.01192    0.03795
 59 O    -0.00206    0.03573   -0.34563
 60 O     0.00041   -0.04054   -0.17589
 61 Rh    0.00491    0.41208    0.13041
 62 Rh    0.00120   -0.02110   -0.01792
 63 O     0.00594    0.01069    0.02591
 64 O    -0.00400    0.01234    0.02565
 65 O    -0.00184    0.05422   -0.10259
 66 O     0.00623    0.03094    0.00210
 67 Rh    0.00213    0.25583   -0.13772
 68 Rh    0.00564   -0.05389    0.06546
 69 O     0.03270    0.00623    0.65578
 70 O    -0.03008    0.00142    0.63675
 71 O     0.00816   -0.01579    0.05124
 72 N    -0.00568    0.14411   -0.01545
 73 O     0.01541    0.30863    0.28051
 74 N    -0.03531   -0.29016   -0.06016

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.242033    1.593633   23.419662    ( 0.0000,  0.0000,  0.0000)
  73 O      3.266804    3.746627   24.285069    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254467    2.647444   23.865525    ( 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  15:34:05  -2.70   +inf  -460.595320    3      1      
iter:   2  15:39:17  -3.15  -2.76  -461.628453    3      1      
iter:   3  15:44:41  -3.45  -2.05  -460.626334    3      1      
iter:   4  15:50:03  -3.93  -2.69  -460.557577    3      1      
iter:   5  15:55:26  -4.29  -3.51  -460.554791    3      1      
iter:   6  16:00:38  -4.32  -3.60  -460.552710    2      1      
iter:   7  16:06:04  -4.83  -3.88  -460.552931    2      1      
iter:   8  16:11:19  -5.25  -3.89  -460.553134    2      1      
iter:   9  16:16:41  -5.64  -3.76  -460.552719    2      1      
iter:  10  16:22:01  -5.71  -4.02  -460.552496    2      1      
iter:  11  16:27:14  -5.57  -4.04  -460.552962    2      1      
iter:  12  16:32:28  -5.88  -4.05  -460.552270    2      1      
iter:  13  16:37:45  -6.42  -4.15  -460.552354    2      1      
iter:  14  16:43:05  -6.78  -4.47  -460.552367    2      1      
iter:  15  16:48:20  -6.72  -4.15  -460.552311    2      1      
iter:  16  16:53:34  -6.71  -4.21  -460.552220    2      1      
iter:  17  16:58:42  -6.97  -4.42  -460.552403    2      1      
iter:  18  17:03:58  -7.24  -4.66  -460.552252    2      1      
iter:  19  17:09:11  -7.17  -4.55  -460.552331    2      1      
iter:  20  17:14:32  -7.20  -4.81  -460.552346    2      1      
iter:  21  17:19:38  -7.44  -4.60  -460.552334    2      1      

Converged after 21 iterations.

Dipole moment: (-56.658646, -38.531480, 0.476708) |e|*Ang

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

Kinetic:       +103.133451
Potential:     -257.933914
External:        +0.000000
XC:            -328.109143
Entropy (-ST):   -1.816245
Local:          +23.265394
--------------------------
Free energy:   -461.460456
Extrapolated:  -460.552334

Fermi level: -5.95362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16510    0.19830
  0   331     -5.94216    0.10476
  0   332     -5.91855    0.09182
  0   333     -5.91075    0.08765

  1   330     -6.08600    0.35103
  1   331     -6.01415    0.28750
  1   332     -5.95321    0.22177
  1   333     -5.94902    0.21711



Forces in eV/Ang:
  0 O    -0.00012   -0.01948    1.16667
  1 Rh    0.00001   -0.00969   -0.93796
  2 Rh    0.00006   -0.00059    1.10115
  3 O    -1.20337   -0.00001   -0.63516
  4 O     1.20333   -0.00001   -0.63511
  5 O     0.00023   -0.01517   -0.67411
  6 O    -0.00006   -0.02135    0.66894
  7 Rh    0.00056    0.01061   -0.04369
  8 Rh   -0.00026   -0.01088    0.42170
  9 O    -1.01338    0.00361    0.03957
 10 O     1.01354    0.00340    0.03975
 11 O    -0.00197   -0.01587   -0.32604
 12 O     0.00035    0.07848   -0.16383
 13 Rh    0.00319   -0.13443    0.11414
 14 Rh   -0.00030   -0.00531   -0.01811
 15 O    -0.00431    0.01221    0.01152
 16 O     0.00820    0.01085    0.00626
 17 O    -0.00257    0.06069    0.01957
 18 O     0.00599   -0.00715   -0.00969
 19 Rh    0.00058   -0.01825   -0.05117
 20 Rh    0.00585   -0.30161   -0.70389
 21 O    -0.08326    0.14602    0.05490
 22 O     0.09540    0.14384    0.04812
 23 O    -0.00740    0.05977    0.08550
 24 O    -0.00001   -0.00383    1.19141
 25 Rh    0.00001   -0.00510   -0.92470
 26 Rh    0.00010    0.00028    1.08873
 27 O    -1.23127    0.01355   -0.63807
 28 O     1.23122    0.01355   -0.63804
 29 O     0.00022    0.00763   -0.65225
 30 O    -0.00023    0.00501    0.74972
 31 Rh    0.00018   -0.00368   -0.03017
 32 Rh   -0.00019   -0.03458    0.28712
 33 O    -1.05179    0.00673    0.02792
 34 O     1.05192    0.00675    0.02809
 35 O    -0.00213   -0.01861   -0.39410
 36 O     0.00103   -0.03304   -0.01695
 37 Rh    0.00641   -0.27867    0.22189
 38 Rh    0.00024    0.03181   -0.02699
 39 O    -0.01222   -0.01711    0.03313
 40 O     0.01286   -0.01738    0.03176
 41 O    -0.00399   -0.06411    0.26224
 42 O     0.00359    0.00888    0.05713
 43 Rh    0.00348   -0.23585   -0.28864
 44 Rh    0.00305    0.18550   -2.88786
 45 O     0.00278   -0.17079    0.83274
 46 O     0.00788   -0.16804    0.82651
 47 O     0.00612   -0.00771    0.24639
 48 O    -0.00003    0.02399    1.16465
 49 Rh   -0.00001    0.01461   -0.92630
 50 Rh    0.00005    0.00024    1.10162
 51 O    -1.23096   -0.01366   -0.63781
 52 O     1.23094   -0.01367   -0.63777
 53 O     0.00011    0.00746   -0.70712
 54 O    -0.00013    0.01642    0.67074
 55 Rh    0.00023   -0.00675   -0.03286
 56 Rh   -0.00004    0.04329    0.40510
 57 O    -1.05857   -0.01213    0.03695
 58 O     1.05875   -0.01195    0.03724
 59 O    -0.00207    0.03549   -0.34645
 60 O     0.00037   -0.04006   -0.17575
 61 Rh    0.00493    0.41140    0.12981
 62 Rh    0.00120   -0.02176   -0.01813
 63 O     0.00567    0.01059    0.02609
 64 O    -0.00372    0.01224    0.02580
 65 O    -0.00180    0.05388   -0.10288
 66 O     0.00623    0.03073    0.00307
 67 Rh    0.00214    0.25664   -0.13976
 68 Rh    0.00565   -0.05407    0.06441
 69 O     0.03267    0.00571    0.65554
 70 O    -0.03005    0.00088    0.63651
 71 O     0.00817   -0.01623    0.05103
 72 N    -0.03242    0.14333   -0.01461
 73 O     0.00004    0.48493    0.36064
 74 N    -0.02343   -0.42472   -0.11710

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.242519    1.611979   23.414949    ( 0.0000,  0.0000,  0.0000)
  73 O      3.267460    3.760196   24.292425    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255293    2.661592   23.871773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:31:30  -2.69   +inf  -460.594645    3      1      
iter:   2  17:36:46  -3.16  -2.79  -461.751184    3      1      
iter:   3  17:42:06  -3.52  -2.01  -460.563444    3      1      
iter:   4  17:47:23  -3.96  -3.20  -460.566650    3      1      
iter:   5  17:52:42  -4.18  -3.20  -460.557271    3      1      
iter:   6  17:57:56  -4.27  -3.33  -460.556349    2      1      
iter:   7  18:03:19  -4.97  -3.78  -460.556342    2      1      
iter:   8  18:08:32  -5.42  -4.06  -460.556301    2      1      
iter:   9  18:13:48  -5.62  -3.96  -460.556430    2      1      
iter:  10  18:19:03  -5.69  -3.96  -460.556290    2      1      
iter:  11  18:24:23  -5.70  -4.27  -460.555891    2      1      
iter:  12  18:29:28  -6.07  -4.30  -460.556305    2      1      
iter:  13  18:34:47  -6.58  -4.37  -460.556016    2      1      
iter:  14  18:39:54  -6.73  -4.57  -460.556059    2      1      
iter:  15  18:45:12  -6.85  -4.26  -460.556109    2      1      
iter:  16  18:50:29  -7.09  -4.37  -460.556069    2      1      
iter:  17  18:55:38  -7.19  -4.80  -460.556031    2      1      
iter:  18  19:00:50  -7.44  -4.87  -460.556129    2      1      

Converged after 18 iterations.

Dipole moment: (-56.658545, -38.525619, 0.476025) |e|*Ang

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

Kinetic:       +103.079054
Potential:     -257.891789
External:        +0.000000
XC:            -328.099825
Entropy (-ST):   -1.816236
Local:          +23.264550
--------------------------
Free energy:   -461.464247
Extrapolated:  -460.556129

Fermi level: -5.95370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16524    0.19831
  0   331     -5.94224    0.10475
  0   332     -5.91861    0.09182
  0   333     -5.91095    0.08772

  1   330     -6.08619    0.35111
  1   331     -6.01404    0.28731
  1   332     -5.95345    0.22194
  1   333     -5.94894    0.21694



Forces in eV/Ang:
  0 O    -0.00012   -0.01947    1.16658
  1 Rh    0.00001   -0.00968   -0.93574
  2 Rh    0.00006   -0.00066    1.10319
  3 O    -1.20369   -0.00002   -0.63468
  4 O     1.20364   -0.00002   -0.63463
  5 O     0.00023   -0.01517   -0.67401
  6 O    -0.00006   -0.02137    0.66942
  7 Rh    0.00056    0.01065   -0.04321
  8 Rh   -0.00026   -0.01109    0.42248
  9 O    -1.01308    0.00360    0.03936
 10 O     1.01324    0.00339    0.03954
 11 O    -0.00197   -0.01597   -0.32603
 12 O     0.00036    0.07811   -0.16457
 13 Rh    0.00314   -0.13295    0.11339
 14 Rh   -0.00030   -0.00551   -0.01847
 15 O    -0.00415    0.01224    0.01118
 16 O     0.00802    0.01089    0.00595
 17 O    -0.00258    0.05880    0.02069
 18 O     0.00600   -0.00715   -0.01021
 19 Rh    0.00057   -0.01759   -0.05394
 20 Rh    0.00629   -0.28924   -0.69209
 21 O    -0.08439    0.14654    0.05502
 22 O     0.09655    0.14451    0.04850
 23 O    -0.00730    0.05830    0.08294
 24 O    -0.00001   -0.00382    1.19128
 25 Rh    0.00001   -0.00525   -0.92244
 26 Rh    0.00010    0.00027    1.09072
 27 O    -1.23157    0.01356   -0.63764
 28 O     1.23152    0.01356   -0.63761
 29 O     0.00021    0.00759   -0.65225
 30 O    -0.00023    0.00499    0.75030
 31 Rh    0.00019   -0.00386   -0.02968
 32 Rh   -0.00018   -0.03454    0.28786
 33 O    -1.05148    0.00670    0.02766
 34 O     1.05162    0.00673    0.02783
 35 O    -0.00212   -0.01861   -0.39398
 36 O     0.00105   -0.03277   -0.01734
 37 Rh    0.00637   -0.27947    0.22104
 38 Rh    0.00024    0.03185   -0.02768
 39 O    -0.01194   -0.01711    0.03270
 40 O     0.01259   -0.01739    0.03135
 41 O    -0.00402   -0.06459    0.25829
 42 O     0.00359    0.00862    0.05671
 43 Rh    0.00357   -0.23765   -0.29274
 44 Rh    0.00303    0.18673   -2.89086
 45 O     0.00477   -0.16812    0.82493
 46 O     0.00586   -0.16540    0.81885
 47 O     0.00613   -0.00726    0.24577
 48 O    -0.00003    0.02398    1.16455
 49 Rh   -0.00001    0.01474   -0.92407
 50 Rh    0.00005    0.00033    1.10365
 51 O    -1.23126   -0.01366   -0.63738
 52 O     1.23124   -0.01367   -0.63734
 53 O     0.00010    0.00749   -0.70708
 54 O    -0.00013    0.01645    0.67121
 55 Rh    0.00023   -0.00659   -0.03235
 56 Rh   -0.00003    0.04342    0.40606
 57 O    -1.05829   -0.01212    0.03669
 58 O     1.05848   -0.01194    0.03698
 59 O    -0.00206    0.03560   -0.34640
 60 O     0.00039   -0.04032   -0.17665
 61 Rh    0.00492    0.41126    0.12901
 62 Rh    0.00120   -0.02165   -0.01883
 63 O     0.00586    0.01056    0.02568
 64 O    -0.00392    0.01221    0.02541
 65 O    -0.00182    0.05398   -0.10297
 66 O     0.00624    0.03103    0.00286
 67 Rh    0.00215    0.25776   -0.14419
 68 Rh    0.00567   -0.05383    0.06182
 69 O     0.03269    0.00557    0.65369
 70 O    -0.03008    0.00074    0.63466
 71 O     0.00819   -0.01614    0.04961
 72 N    -0.02527    0.13315    0.05754
 73 O     0.00450    0.47365    0.37959
 74 N    -0.02725   -0.45166   -0.21968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.243040    1.629936   23.411474    ( 0.0000,  0.0000,  0.0000)
  73 O      3.268196    3.774703   24.300275    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255501    2.675403   23.876252    ( 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  19:11:52  -2.69   +inf  -460.586361    3      1      
iter:   2  19:17:14  -3.28  -2.88  -461.265050    3      1      
iter:   3  19:22:31  -3.66  -2.14  -460.573701    2      1      
iter:   4  19:27:45  -3.97  -3.15  -460.565833    3      1      
iter:   5  19:33:03  -4.06  -3.14  -460.561728    3      1      
iter:   6  19:38:20  -4.16  -3.40  -460.559534    3      1      
iter:   7  19:43:28  -4.97  -3.72  -460.559613    2      1      
iter:   8  19:48:48  -5.53  -4.10  -460.559546    2      1      
iter:   9  19:53:51  -5.61  -3.98  -460.559639    2      1      
iter:  10  19:58:59  -5.44  -4.29  -460.559520    2      1      
iter:  11  20:04:18  -5.73  -4.41  -460.559498    2      1      
iter:  12  20:09:35  -6.23  -4.52  -460.559483    2      1      
iter:  13  20:14:42  -6.82  -4.49  -460.559421    2      1      
iter:  14  20:20:06  -7.01  -4.35  -460.559490    2      1      
iter:  15  20:25:15  -6.75  -4.85  -460.559375    2      1      
iter:  16  20:30:35  -7.27  -4.79  -460.559511    2      1      
iter:  17  20:35:44  -7.37  -4.77  -460.559428    2      1      
iter:  18  20:41:05  -7.59  -5.01  -460.559442    2      1      

Converged after 18 iterations.

Dipole moment: (-56.658638, -38.521776, 0.474374) |e|*Ang

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

Kinetic:       +102.953254
Potential:     -257.793891
External:        +0.000000
XC:            -328.073400
Entropy (-ST):   -1.816418
Local:          +23.262804
--------------------------
Free energy:   -461.467651
Extrapolated:  -460.559442

Fermi level: -5.95554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16699    0.19829
  0   331     -5.94406    0.10474
  0   332     -5.92041    0.09179
  0   333     -5.91264    0.08763

  1   330     -6.08791    0.35102
  1   331     -6.01598    0.28741
  1   332     -5.95553    0.22221
  1   333     -5.95087    0.21703



Forces in eV/Ang:
  0 O    -0.00013   -0.01954    1.16740
  1 Rh    0.00001   -0.00962   -0.93722
  2 Rh    0.00006   -0.00077    1.10147
  3 O    -1.20344    0.00000   -0.63472
  4 O     1.20339    0.00000   -0.63467
  5 O     0.00023   -0.01519   -0.67384
  6 O    -0.00006   -0.02140    0.66805
  7 Rh    0.00056    0.01073   -0.04394
  8 Rh   -0.00026   -0.01127    0.42195
  9 O    -1.01315    0.00363    0.03936
 10 O     1.01331    0.00342    0.03954
 11 O    -0.00197   -0.01602   -0.32642
 12 O     0.00035    0.07782   -0.16414
 13 Rh    0.00315   -0.13236    0.11326
 14 Rh   -0.00030   -0.00573   -0.01807
 15 O    -0.00421    0.01229    0.01162
 16 O     0.00809    0.01093    0.00638
 17 O    -0.00261    0.05678    0.02131
 18 O     0.00601   -0.00703   -0.01007
 19 Rh    0.00054   -0.01662   -0.05323
 20 Rh    0.00653   -0.27666   -0.67324
 21 O    -0.08521    0.14784    0.05707
 22 O     0.09745    0.14596    0.05079
 23 O    -0.00730    0.05811    0.08110
 24 O    -0.00001   -0.00386    1.19204
 25 Rh    0.00001   -0.00541   -0.92390
 26 Rh    0.00010    0.00022    1.08893
 27 O    -1.23131    0.01352   -0.63771
 28 O     1.23126    0.01352   -0.63768
 29 O     0.00021    0.00754   -0.65196
 30 O    -0.00023    0.00500    0.74902
 31 Rh    0.00019   -0.00408   -0.03039
 32 Rh   -0.00018   -0.03456    0.28709
 33 O    -1.05151    0.00669    0.02765
 34 O     1.05165    0.00671    0.02781
 35 O    -0.00213   -0.01869   -0.39451
 36 O     0.00104   -0.03284   -0.01668
 37 Rh    0.00636   -0.27969    0.22062
 38 Rh    0.00024    0.03171   -0.02702
 39 O    -0.01197   -0.01711    0.03305
 40 O     0.01261   -0.01739    0.03169
 41 O    -0.00400   -0.06490    0.25817
 42 O     0.00360    0.00871    0.05676
 43 Rh    0.00349   -0.23932   -0.29078
 44 Rh    0.00309    0.18670   -2.88966
 45 O     0.00548   -0.16683    0.82177
 46 O     0.00518   -0.16415    0.81582
 47 O     0.00615   -0.00720    0.24496
 48 O    -0.00003    0.02409    1.16535
 49 Rh   -0.00001    0.01485   -0.92551
 50 Rh    0.00005    0.00049    1.10190
 51 O    -1.23100   -0.01365   -0.63747
 52 O     1.23098   -0.01365   -0.63743
 53 O     0.00010    0.00754   -0.70685
 54 O    -0.00013    0.01646    0.66989
 55 Rh    0.00023   -0.00643   -0.03310
 56 Rh   -0.00004    0.04363    0.40547
 57 O    -1.05835   -0.01213    0.03666
 58 O     1.05853   -0.01194    0.03695
 59 O    -0.00206    0.03572   -0.34686
 60 O     0.00038   -0.04050   -0.17648
 61 Rh    0.00492    0.41126    0.12949
 62 Rh    0.00120   -0.02130   -0.01830
 63 O     0.00584    0.01056    0.02610
 64 O    -0.00390    0.01221    0.02582
 65 O    -0.00179    0.05420   -0.10206
 66 O     0.00625    0.03100    0.00320
 67 Rh    0.00215    0.25824   -0.14410
 68 Rh    0.00567   -0.05483    0.06074
 69 O     0.03278    0.00533    0.65325
 70 O    -0.03017    0.00050    0.63424
 71 O     0.00818   -0.01646    0.04813
 72 N     0.00917    0.02902   -0.02266
 73 O     0.00652    0.32162    0.33047
 74 N    -0.01361   -0.33315   -0.23034

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.243745    1.647396   23.407557    ( 0.0000,  0.0000,  0.0000)
  73 O      3.268957    3.788748   24.307870    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255975    2.688935   23.880423    ( 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  20:52:15  -2.72   +inf  -460.620179    3      1      
iter:   2  20:57:25  -3.03  -2.68  -462.648722    3      1      
iter:   3  21:02:47  -3.40  -1.89  -460.572232    3      1      
iter:   4  21:08:02  -3.85  -3.32  -460.568340    3      1      
iter:   5  21:13:21  -3.98  -3.30  -460.565534    3      1      
iter:   6  21:18:26  -4.46  -3.18  -460.563463    3      1      
iter:   7  21:23:42  -4.96  -3.87  -460.562951    2      1      
iter:   8  21:29:01  -5.48  -4.02  -460.563066    2      1      
iter:   9  21:34:21  -5.70  -4.00  -460.563828    2      1      
iter:  10  21:39:36  -5.75  -3.68  -460.563103    2      1      
iter:  11  21:44:51  -5.93  -4.10  -460.562613    3      1      
iter:  12  21:50:00  -5.99  -4.02  -460.563148    2      1      
iter:  13  21:55:15  -6.24  -4.23  -460.562889    2      1      
iter:  14  22:00:35  -6.41  -4.34  -460.562944    2      1      
iter:  15  22:05:54  -6.74  -4.58  -460.562932    2      1      
iter:  16  22:11:08  -7.00  -4.39  -460.562841    2      1      
iter:  17  22:16:30  -7.28  -4.62  -460.562794    2      1      
iter:  18  22:21:34  -7.64  -4.78  -460.562921    2      1      

Converged after 18 iterations.

Dipole moment: (-56.658556, -38.518279, 0.471916) |e|*Ang

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

Kinetic:       +102.743512
Potential:     -257.624657
External:        +0.000000
XC:            -328.035009
Entropy (-ST):   -1.816412
Local:          +23.261439
--------------------------
Free energy:   -461.471127
Extrapolated:  -460.562921

Fermi level: -5.95740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16892    0.19831
  0   331     -5.94592    0.10474
  0   332     -5.92225    0.09178
  0   333     -5.91434    0.08755

  1   330     -6.08984    0.35108
  1   331     -6.01770    0.28726
  1   332     -5.95758    0.22242
  1   333     -5.95262    0.21691



Forces in eV/Ang:
  0 O    -0.00012   -0.01950    1.16707
  1 Rh    0.00001   -0.00967   -0.93522
  2 Rh    0.00006   -0.00068    1.10336
  3 O    -1.20383   -0.00000   -0.63410
  4 O     1.20378    0.00000   -0.63405
  5 O     0.00023   -0.01519   -0.67368
  6 O    -0.00006   -0.02144    0.66909
  7 Rh    0.00056    0.01066   -0.04333
  8 Rh   -0.00026   -0.01116    0.42277
  9 O    -1.01293    0.00362    0.03917
 10 O     1.01309    0.00342    0.03935
 11 O    -0.00197   -0.01600   -0.32591
 12 O     0.00036    0.07761   -0.16467
 13 Rh    0.00314   -0.13172    0.11190
 14 Rh   -0.00030   -0.00545   -0.01892
 15 O    -0.00394    0.01229    0.01067
 16 O     0.00782    0.01092    0.00544
 17 O    -0.00258    0.05536    0.02216
 18 O     0.00602   -0.00707   -0.01079
 19 Rh    0.00059   -0.01606   -0.05368
 20 Rh    0.00656   -0.26910   -0.66860
 21 O    -0.08689    0.14855    0.05939
 22 O     0.09920    0.14695    0.05349
 23 O    -0.00705    0.05675    0.08156
 24 O    -0.00001   -0.00383    1.19181
 25 Rh    0.00001   -0.00525   -0.92196
 26 Rh    0.00010    0.00026    1.09081
 27 O    -1.23171    0.01350   -0.63711
 28 O     1.23166    0.01350   -0.63708
 29 O     0.00021    0.00751   -0.65196
 30 O    -0.00023    0.00498    0.74984
 31 Rh    0.00019   -0.00382   -0.02978
 32 Rh   -0.00018   -0.03445    0.28796
 33 O    -1.05129    0.00666    0.02743
 34 O     1.05142    0.00668    0.02759
 35 O    -0.00212   -0.01867   -0.39397
 36 O     0.00105   -0.03273   -0.01676
 37 Rh    0.00635   -0.27937    0.21922
 38 Rh    0.00024    0.03180   -0.02820
 39 O    -0.01170   -0.01718    0.03214
 40 O     0.01234   -0.01745    0.03078
 41 O    -0.00399   -0.06531    0.25547
 42 O     0.00359    0.00870    0.05637
 43 Rh    0.00361   -0.23972   -0.29223
 44 Rh    0.00297    0.18935   -2.89074
 45 O     0.00774   -0.16349    0.81566
 46 O     0.00298   -0.16096    0.81008
 47 O     0.00623   -0.00744    0.24587
 48 O    -0.00003    0.02402    1.16504
 49 Rh   -0.00001    0.01475   -0.92363
 50 Rh    0.00005    0.00036    1.10378
 51 O    -1.23139   -0.01362   -0.63686
 52 O     1.23138   -0.01363   -0.63681
 53 O     0.00010    0.00756   -0.70670
 54 O    -0.00013    0.01653    0.67086
 55 Rh    0.00023   -0.00662   -0.03248
 56 Rh   -0.00004    0.04338    0.40637
 57 O    -1.05818   -0.01211    0.03643
 58 O     1.05836   -0.01192    0.03672
 59 O    -0.00206    0.03566   -0.34631
 60 O     0.00039   -0.04061   -0.17699
 61 Rh    0.00492    0.41075    0.12863
 62 Rh    0.00120   -0.02169   -0.01940
 63 O     0.00591    0.01064    0.02525
 64 O    -0.00396    0.01229    0.02497
 65 O    -0.00182    0.05419   -0.10301
 66 O     0.00625    0.03118    0.00261
 67 Rh    0.00218    0.25827   -0.14571
 68 Rh    0.00568   -0.05497    0.06126
 69 O     0.03271    0.00528    0.65237
 70 O    -0.03012    0.00042    0.63336
 71 O     0.00821   -0.01585    0.04918
 72 N     0.01090    0.00683   -0.00895
 73 O     0.01129    0.21513    0.34031
 74 N     0.01885   -0.12885   -0.18447

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          ORh   N   RhO           
            O     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  Rh                
       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      3.244375    1.665436   23.403604    ( 0.0000,  0.0000,  0.0000)
  73 O      3.269696    3.803616   24.316187    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256914    2.703313   23.885581    ( 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  22:32:47  -2.67   +inf  -460.620975    3      1      
iter:   2  22:38:07  -2.99  -2.67  -462.704824    3      1      
iter:   3  22:43:21  -3.35  -1.89  -460.585594    3      1      
iter:   4  22:48:34  -3.79  -3.07  -460.571419    3      1      
iter:   5  22:53:55  -4.06  -3.22  -460.569979    3      1      
iter:   6  22:59:17  -4.20  -3.25  -460.565841    3      1      
iter:   7  23:04:30  -4.99  -3.57  -460.565965    2      1      
iter:   8  23:09:45  -5.38  -4.02  -460.565945    2      1      
iter:   9  23:15:04  -5.70  -3.96  -460.565842    2      1      
iter:  10  23:20:11  -5.47  -4.15  -460.566652    3      1      
iter:  11  23:25:34  -5.89  -3.83  -460.565965    2      1      
iter:  12  23:30:53  -6.06  -4.35  -460.565684    2      1      
iter:  13  23:35:58  -6.28  -4.23  -460.565981    2      1      
iter:  14  23:41:13  -6.75  -4.40  -460.565784    2      1      
iter:  15  23:46:24  -6.93  -4.49  -460.565800    2      1      
iter:  16  23:51:34  -6.96  -4.69  -460.565881    2      1      
iter:  17  23:56:54  -7.05  -4.59  -460.565764    2      1      
iter:  18  00:02:15  -7.41  -4.70  -460.565760    2      1      

Converged after 18 iterations.

Dipole moment: (-56.658425, -38.514459, 0.469657) |e|*Ang

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

Kinetic:       +102.482037
Potential:     -257.419124
External:        +0.000000
XC:            -327.982449
Entropy (-ST):   -1.816810
Local:          +23.262182
--------------------------
Free energy:   -461.474165
Extrapolated:  -460.565760

Fermi level: -5.95946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17075    0.19826
  0   331     -5.94789    0.10469
  0   332     -5.92431    0.09178
  0   333     -5.91610    0.08739

  1   330     -6.09181    0.35101
  1   331     -6.01986    0.28737
  1   332     -5.95973    0.22252
  1   333     -5.95480    0.21705



Forces in eV/Ang:
  0 O    -0.00012   -0.01952    1.16716
  1 Rh    0.00001   -0.00967   -0.93670
  2 Rh    0.00006   -0.00069    1.10236
  3 O    -1.20365   -0.00002   -0.63450
  4 O     1.20360   -0.00001   -0.63445
  5 O     0.00023   -0.01514   -0.67422
  6 O    -0.00006   -0.02137    0.66890
  7 Rh    0.00056    0.01064   -0.04366
  8 Rh   -0.00026   -0.01119    0.42236
  9 O    -1.01328    0.00361    0.03914
 10 O     1.01344    0.00340    0.03933
 11 O    -0.00197   -0.01594   -0.32628
 12 O     0.00036    0.07779   -0.16409
 13 Rh    0.00310   -0.13088    0.11311
 14 Rh   -0.00030   -0.00549   -0.01713
 15 O    -0.00394    0.01231    0.01160
 16 O     0.00781    0.01095    0.00635
 17 O    -0.00263    0.05312    0.02358
 18 O     0.00600   -0.00720   -0.01067
 19 Rh    0.00049   -0.01509   -0.05063
 20 Rh    0.00727   -0.25344   -0.65230
 21 O    -0.08757    0.14934    0.06226
 22 O     0.09995    0.14779    0.05658
 23 O    -0.00718    0.05660    0.07978
 24 O    -0.00001   -0.00382    1.19191
 25 Rh    0.00001   -0.00525   -0.92335
 26 Rh    0.00010    0.00027    1.08989
 27 O    -1.23152    0.01356   -0.63747
 28 O     1.23147    0.01356   -0.63744
 29 O     0.00021    0.00751   -0.65240
 30 O    -0.00023    0.00502    0.74976
 31 Rh    0.00019   -0.00384   -0.03001
 32 Rh   -0.00018   -0.03437    0.28746
 33 O    -1.05159    0.00672    0.02743
 34 O     1.05172    0.00674    0.02759
 35 O    -0.00213   -0.01864   -0.39429
 36 O     0.00106   -0.03252   -0.01601
 37 Rh    0.00631   -0.27951    0.22011
 38 Rh    0.00024    0.03188   -0.02635
 39 O    -0.01159   -0.01704    0.03292
 40 O     0.01223   -0.01733    0.03155
 41 O    -0.00401   -0.06548    0.25822
 42 O     0.00360    0.00892    0.05637
 43 Rh    0.00357   -0.24110   -0.28922
 44 Rh    0.00300    0.18957   -2.89021
 45 O     0.00881   -0.16078    0.81040
 46 O     0.00197   -0.15827    0.80486
 47 O     0.00611   -0.00724    0.24504
 48 O    -0.00003    0.02404    1.16514
 49 Rh   -0.00001    0.01476   -0.92503
 50 Rh    0.00005    0.00035    1.10280
 51 O    -1.23120   -0.01366   -0.63720
 52 O     1.23119   -0.01367   -0.63715
 53 O     0.00010    0.00751   -0.70724
 54 O    -0.00013    0.01642    0.67069
 55 Rh    0.00023   -0.00658   -0.03273
 56 Rh   -0.00003    0.04329    0.40602
 57 O    -1.05849   -0.01217    0.03646
 58 O     1.05868   -0.01198    0.03675
 59 O    -0.00206    0.03560   -0.34671
 60 O     0.00040   -0.04147   -0.17680
 61 Rh    0.00492    0.41066    0.13019
 62 Rh    0.00119   -0.02178   -0.01756
 63 O     0.00594    0.01052    0.02612
 64 O    -0.00399    0.01218    0.02584
 65 O    -0.00181    0.05427   -0.10101
 66 O     0.00626    0.03116    0.00281
 67 Rh    0.00216    0.25835   -0.14367
 68 Rh    0.00570   -0.05663    0.06053
 69 O     0.03253    0.00470    0.65220
 70 O    -0.02992   -0.00013    0.63320
 71 O     0.00817   -0.01631    0.04855
 72 N     0.00702    0.06990    0.11223
 73 O     0.01196    0.07330    0.30580
 74 N    -0.02898   -0.08986   -0.22491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.244916    1.683854   23.401236    ( 0.0000,  0.0000,  0.0000)
  73 O      3.270519    3.818771   24.324798    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256883    2.717549   23.889349    ( 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  00:13:32  -2.67   +inf  -460.591518    3      1      
iter:   2  00:18:51  -3.45  -3.05  -460.660403    3      1      
iter:   3  00:23:56  -3.83  -2.58  -460.616067    3      1      
iter:   4  00:29:18  -4.01  -2.70  -460.587232    3      1      
iter:   5  00:34:37  -3.99  -3.04  -460.567907    3      1      
iter:   6  00:39:58  -4.18  -3.53  -460.568300    2      1      
iter:   7  00:45:19  -4.91  -3.80  -460.568061    2      1      
iter:   8  00:50:32  -5.42  -4.03  -460.568144    2      1      
iter:   9  00:55:54  -5.81  -3.97  -460.568819    2      1      
iter:  10  01:01:10  -5.56  -3.50  -460.568243    3      1      
iter:  11  01:06:23  -5.65  -4.02  -460.567498    3      1      
iter:  12  01:11:41  -5.72  -4.02  -460.568190    2      1      
iter:  13  01:16:59  -6.12  -4.25  -460.567978    2      1      
iter:  14  01:22:12  -6.54  -4.39  -460.567971    2      1      
iter:  15  01:27:28  -6.68  -4.51  -460.568004    2      1      
iter:  16  01:32:42  -6.85  -4.02  -460.567991    2      1      
iter:  17  01:37:44  -7.15  -4.53  -460.567844    2      1      
iter:  18  01:43:01  -7.36  -4.68  -460.567989    2      1      
iter:  19  01:48:19  -7.29  -4.83  -460.567920    2      1      
iter:  20  01:53:39  -7.43  -5.01  -460.567929    2      1      

Converged after 20 iterations.

Dipole moment: (-56.658551, -38.511919, 0.466088) |e|*Ang

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

Kinetic:       +102.312471
Potential:     -257.285666
External:        +0.000000
XC:            -327.950901
Entropy (-ST):   -1.816890
Local:          +23.264611
--------------------------
Free energy:   -461.476374
Extrapolated:  -460.567929

Fermi level: -5.96243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17372    0.19826
  0   331     -5.95085    0.10469
  0   332     -5.92727    0.09178
  0   333     -5.91862    0.08716

  1   330     -6.09481    0.35103
  1   331     -6.02277    0.28731
  1   332     -5.96294    0.22279
  1   333     -5.95774    0.21702



Forces in eV/Ang:
  0 O    -0.00012   -0.01949    1.16729
  1 Rh    0.00001   -0.00965   -0.93677
  2 Rh    0.00006   -0.00058    1.10248
  3 O    -1.20345   -0.00001   -0.63473
  4 O     1.20340   -0.00001   -0.63468
  5 O     0.00023   -0.01509   -0.67433
  6 O    -0.00006   -0.02135    0.66906
  7 Rh    0.00056    0.01068   -0.04330
  8 Rh   -0.00026   -0.01098    0.42287
  9 O    -1.01330    0.00363    0.03965
 10 O     1.01347    0.00342    0.03984
 11 O    -0.00197   -0.01577   -0.32588
 12 O     0.00036    0.07783   -0.16386
 13 Rh    0.00313   -0.13075    0.11237
 14 Rh   -0.00030   -0.00522   -0.01711
 15 O    -0.00370    0.01232    0.01208
 16 O     0.00757    0.01095    0.00684
 17 O    -0.00268    0.05139    0.02561
 18 O     0.00601   -0.00706   -0.01070
 19 Rh    0.00050   -0.01418   -0.04966
 20 Rh    0.00724   -0.24401   -0.64357
 21 O    -0.08878    0.15077    0.06612
 22 O     0.10124    0.14943    0.06067
 23 O    -0.00704    0.05616    0.07879
 24 O    -0.00001   -0.00383    1.19214
 25 Rh    0.00001   -0.00510   -0.92341
 26 Rh    0.00010    0.00025    1.09003
 27 O    -1.23132    0.01357   -0.63764
 28 O     1.23127    0.01357   -0.63761
 29 O     0.00021    0.00749   -0.65248
 30 O    -0.00023    0.00501    0.74986
 31 Rh    0.00019   -0.00363   -0.02960
 32 Rh   -0.00018   -0.03441    0.28783
 33 O    -1.05160    0.00674    0.02795
 34 O     1.05173    0.00676    0.02811
 35 O    -0.00212   -0.01871   -0.39392
 36 O     0.00106   -0.03259   -0.01554
 37 Rh    0.00632   -0.27859    0.21897
 38 Rh    0.00024    0.03181   -0.02630
 39 O    -0.01136   -0.01696    0.03325
 40 O     0.01199   -0.01724    0.03188
 41 O    -0.00397   -0.06577    0.25885
 42 O     0.00360    0.00911    0.05629
 43 Rh    0.00353   -0.24178   -0.28774
 44 Rh    0.00299    0.19118   -2.89057
 45 O     0.01032   -0.15843    0.80695
 46 O     0.00051   -0.15603    0.80172
 47 O     0.00624   -0.00753    0.24455
 48 O    -0.00003    0.02402    1.16528
 49 Rh   -0.00001    0.01459   -0.92511
 50 Rh    0.00005    0.00027    1.10289
 51 O    -1.23101   -0.01368   -0.63736
 52 O     1.23099   -0.01369   -0.63732
 53 O     0.00010    0.00749   -0.70728
 54 O    -0.00013    0.01641    0.67085
 55 Rh    0.00023   -0.00682   -0.03237
 56 Rh   -0.00004    0.04311    0.40648
 57 O    -1.05855   -0.01221    0.03697
 58 O     1.05873   -0.01203    0.03726
 59 O    -0.00206    0.03551   -0.34636
 60 O     0.00040   -0.04176   -0.17682
 61 Rh    0.00491    0.41012    0.13022
 62 Rh    0.00119   -0.02204   -0.01750
 63 O     0.00604    0.01044    0.02655
 64 O    -0.00410    0.01210    0.02627
 65 O    -0.00182    0.05421   -0.10079
 66 O     0.00626    0.03095    0.00280
 67 Rh    0.00218    0.25809   -0.14313
 68 Rh    0.00571   -0.05798    0.06064
 69 O     0.03259    0.00446    0.65237
 70 O    -0.02999   -0.00038    0.63341
 71 O     0.00819   -0.01628    0.04812
 72 N    -0.03136   -0.06289    0.04732
 73 O     0.00815   -0.12521    0.21846
 74 N    -0.01017    0.18830   -0.14318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.244175    1.701052   23.397531    ( 0.0000,  0.0000,  0.0000)
  73 O      3.270676    3.833772   24.334167    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256644    2.731395   23.896412    ( 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  02:04:35  -2.67   +inf  -460.597158    3      1      
iter:   2  02:09:47  -3.35  -2.96  -460.906282    3      1      
iter:   3  02:15:08  -3.71  -2.28  -460.603167    3      1      
iter:   4  02:20:26  -4.06  -2.80  -460.578383    3      1      
iter:   5  02:25:42  -4.09  -3.20  -460.567300    3      1      
iter:   6  02:30:55  -4.22  -3.53  -460.567487    3      1      
iter:   7  02:36:08  -5.07  -3.59  -460.567309    2      1      
iter:   8  02:41:20  -5.50  -3.72  -460.567746    2      1      
iter:   9  02:46:37  -5.81  -4.12  -460.567392    2      1      
iter:  10  02:51:53  -5.71  -3.75  -460.568107    3      1      
iter:  11  02:57:12  -5.56  -3.65  -460.567935    2      1      
iter:  12  03:02:30  -5.91  -4.03  -460.567593    3      1      
iter:  13  03:07:48  -6.34  -4.30  -460.567683    2      1      
iter:  14  03:13:01  -6.73  -4.16  -460.567652    2      1      
iter:  15  03:18:18  -6.52  -4.35  -460.567267    2      1      
iter:  16  03:23:37  -6.65  -4.15  -460.567634    2      1      
iter:  17  03:28:54  -7.07  -4.22  -460.567576    2      1      
iter:  18  03:34:13  -7.04  -4.60  -460.567474    2      1      
iter:  19  03:39:21  -7.48  -4.99  -460.567491    2      1      

Converged after 19 iterations.

Dipole moment: (-56.658622, -38.508067, 0.463543) |e|*Ang

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

Kinetic:       +101.890430
Potential:     -256.959757
External:        +0.000000
XC:            -327.857130
Entropy (-ST):   -1.817108
Local:          +23.267521
--------------------------
Free energy:   -461.476045
Extrapolated:  -460.567491

Fermi level: -5.96473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17600    0.19825
  0   331     -5.95315    0.10468
  0   332     -5.92951    0.09174
  0   333     -5.92103    0.08721

  1   330     -6.09705    0.35098
  1   331     -6.02502    0.28725
  1   332     -5.96561    0.22319
  1   333     -5.95999    0.21696



Forces in eV/Ang:
  0 O    -0.00012   -0.01963    1.16771
  1 Rh    0.00001   -0.00971   -0.93669
  2 Rh    0.00006   -0.00090    1.10254
  3 O    -1.20338   -0.00003   -0.63438
  4 O     1.20334   -0.00003   -0.63433
  5 O     0.00023   -0.01524   -0.67396
  6 O    -0.00006   -0.02152    0.66871
  7 Rh    0.00056    0.01060   -0.04323
  8 Rh   -0.00026   -0.01164    0.42297
  9 O    -1.01314    0.00360    0.03979
 10 O     1.01331    0.00339    0.03998
 11 O    -0.00197   -0.01610   -0.32581
 12 O     0.00035    0.07688   -0.16414
 13 Rh    0.00317   -0.13011    0.11164
 14 Rh   -0.00029   -0.00588   -0.01734
 15 O    -0.00368    0.01236    0.01222
 16 O     0.00755    0.01099    0.00698
 17 O    -0.00267    0.04879    0.02766
 18 O     0.00606   -0.00725   -0.01069
 19 Rh    0.00052   -0.01352   -0.05154
 20 Rh    0.00711   -0.22644   -0.62735
 21 O    -0.08958    0.15147    0.06607
 22 O     0.10197    0.15005    0.06039
 23 O    -0.00713    0.05510    0.07567
 24 O    -0.00001   -0.00380    1.19236
 25 Rh    0.00001   -0.00546   -0.92333
 26 Rh    0.00010    0.00030    1.08991
 27 O    -1.23126    0.01346   -0.63746
 28 O     1.23121    0.01346   -0.63743
 29 O     0.00021    0.00751   -0.65212
 30 O    -0.00023    0.00506    0.74965
 31 Rh    0.00019   -0.00412   -0.02957
 32 Rh   -0.00019   -0.03431    0.28780
 33 O    -1.05142    0.00662    0.02805
 34 O     1.05156    0.00664    0.02822
 35 O    -0.00213   -0.01866   -0.39390
 36 O     0.00105   -0.03262   -0.01553
 37 Rh    0.00636   -0.27913    0.21740
 38 Rh    0.00025    0.03188   -0.02663
 39 O    -0.01123   -0.01711    0.03335
 40 O     0.01187   -0.01739    0.03198
 41 O    -0.00399   -0.06611    0.25316
 42 O     0.00360    0.00897    0.05636
 43 Rh    0.00349   -0.24374   -0.28891
 44 Rh    0.00307    0.19133   -2.89521
 45 O     0.01257   -0.15585    0.80056
 46 O    -0.00189   -0.15333    0.79501
 47 O     0.00632   -0.00678    0.24401
 48 O    -0.00003    0.02414    1.16571
 49 Rh   -0.00001    0.01501   -0.92503
 50 Rh    0.00005    0.00054    1.10298
 51 O    -1.23094   -0.01355   -0.63716
 52 O     1.23093   -0.01356   -0.63711
 53 O     0.00010    0.00763   -0.70690
 54 O    -0.00013    0.01654    0.67047
 55 Rh    0.00023   -0.00625   -0.03233
 56 Rh   -0.00004    0.04360    0.40665
 57 O    -1.05839   -0.01208    0.03706
 58 O     1.05858   -0.01190    0.03735
 59 O    -0.00206    0.03580   -0.34634
 60 O     0.00039   -0.04131   -0.17739
 61 Rh    0.00491    0.41056    0.12931
 62 Rh    0.00120   -0.02146   -0.01785
 63 O     0.00607    0.01060    0.02661
 64 O    -0.00413    0.01226    0.02634
 65 O    -0.00181    0.05446   -0.10055
 66 O     0.00626    0.03137    0.00308
 67 Rh    0.00218    0.25914   -0.14511
 68 Rh    0.00571   -0.05840    0.05743
 69 O     0.03266    0.00441    0.65113
 70 O    -0.03008   -0.00046    0.63218
 71 O     0.00822   -0.01662    0.04646
 72 N    -0.00780    0.12105    0.15757
 73 O     0.01029   -0.23172    0.20448
 74 N     0.00441    0.10325   -0.24953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.243716    1.718957   23.394813    ( 0.0000,  0.0000,  0.0000)
  73 O      3.271233    3.848692   24.343338    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256550    2.745940   23.901062    ( 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  03:50:40  -2.67   +inf  -460.598505    3      1      
iter:   2  03:55:59  -3.25  -2.85  -461.364126    3      1      
iter:   3  04:01:02  -3.64  -2.10  -460.575272    3      1      
iter:   4  04:06:24  -3.87  -3.41  -460.577464    3      1      
iter:   5  04:11:48  -4.03  -3.17  -460.569356    3      1      
iter:   6  04:17:12  -4.38  -3.22  -460.567985    3      1      
iter:   7  04:22:29  -5.18  -3.74  -460.567766    2      1      
iter:   8  04:27:52  -5.70  -3.96  -460.567918    2      1      
iter:   9  04:33:06  -5.62  -3.85  -460.569071    3      1      
iter:  10  04:38:21  -5.74  -3.57  -460.567811    2      1      
iter:  11  04:43:28  -5.81  -4.15  -460.567771    3      1      
iter:  12  04:48:50  -5.97  -4.39  -460.567935    2      1      
iter:  13  04:54:09  -6.34  -4.44  -460.567646    2      1      
iter:  14  04:59:27  -6.66  -4.46  -460.567901    2      1      
iter:  15  05:04:41  -6.97  -4.50  -460.567928    2      1      
iter:  16  05:09:57  -7.07  -4.22  -460.567763    2      1      
iter:  17  05:15:10  -7.37  -4.58  -460.567810    2      1      
iter:  18  05:20:25  -7.32  -4.77  -460.567800    2      1      
iter:  19  05:25:41  -7.49  -4.91  -460.567723    2      1      

Converged after 19 iterations.

Dipole moment: (-56.658869, -38.504918, 0.459899) |e|*Ang

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

Kinetic:       +101.576423
Potential:     -256.708184
External:        +0.000000
XC:            -327.796536
Entropy (-ST):   -1.817371
Local:          +23.269259
--------------------------
Free energy:   -461.476409
Extrapolated:  -460.567723

Fermi level: -5.96787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17898    0.19822
  0   331     -5.95621    0.10464
  0   332     -5.93263    0.09174
  0   333     -5.92371    0.08697

  1   330     -6.10015    0.35096
  1   331     -6.02817    0.28727
  1   332     -5.96896    0.22344
  1   333     -5.96317    0.21700



Forces in eV/Ang:
  0 O    -0.00012   -0.01959    1.16776
  1 Rh    0.00001   -0.00951   -0.93688
  2 Rh    0.00006   -0.00081    1.10250
  3 O    -1.20355    0.00001   -0.63445
  4 O     1.20350    0.00001   -0.63440
  5 O     0.00023   -0.01519   -0.67431
  6 O    -0.00006   -0.02146    0.66869
  7 Rh    0.00056    0.01085   -0.04369
  8 Rh   -0.00026   -0.01155    0.42292
  9 O    -1.01328    0.00366    0.03925
 10 O     1.01344    0.00346    0.03944
 11 O    -0.00197   -0.01606   -0.32628
 12 O     0.00036    0.07700   -0.16395
 13 Rh    0.00321   -0.12958    0.11096
 14 Rh   -0.00029   -0.00583   -0.01704
 15 O    -0.00362    0.01241    0.01197
 16 O     0.00749    0.01103    0.00672
 17 O    -0.00266    0.04644    0.02898
 18 O     0.00605   -0.00726   -0.01127
 19 Rh    0.00052   -0.01221   -0.04788
 20 Rh    0.00668   -0.21465   -0.61629
 21 O    -0.09104    0.15283    0.07076
 22 O     0.10348    0.15134    0.06497
 23 O    -0.00732    0.05443    0.07530
 24 O    -0.00001   -0.00387    1.19237
 25 Rh    0.00001   -0.00554   -0.92345
 26 Rh    0.00010    0.00014    1.08985
 27 O    -1.23141    0.01348   -0.63749
 28 O     1.23136    0.01348   -0.63745
 29 O     0.00021    0.00742   -0.65243
 30 O    -0.00023    0.00496    0.74970
 31 Rh    0.00019   -0.00423   -0.03004
 32 Rh   -0.00019   -0.03458    0.28757
 33 O    -1.05150    0.00661    0.02746
 34 O     1.05163    0.00663    0.02763
 35 O    -0.00213   -0.01881   -0.39442
 36 O     0.00105   -0.03265   -0.01527
 37 Rh    0.00640   -0.27837    0.21671
 38 Rh    0.00025    0.03167   -0.02620
 39 O    -0.01106   -0.01708    0.03292
 40 O     0.01170   -0.01735    0.03154
 41 O    -0.00398   -0.06648    0.25522
 42 O     0.00360    0.00920    0.05563
 43 Rh    0.00345   -0.24512   -0.28614
 44 Rh    0.00309    0.19276   -2.89220
 45 O     0.01400   -0.15300    0.79661
 46 O    -0.00332   -0.15036    0.79074
 47 O     0.00634   -0.00729    0.24386
 48 O    -0.00003    0.02416    1.16565
 49 Rh   -0.00001    0.01488   -0.92518
 50 Rh    0.00005    0.00059    1.10285
 51 O    -1.23109   -0.01362   -0.63727
 52 O     1.23108   -0.01363   -0.63722
 53 O     0.00010    0.00765   -0.70720
 54 O    -0.00013    0.01656    0.67056
 55 Rh    0.00023   -0.00637   -0.03284
 56 Rh   -0.00004    0.04374    0.40659
 57 O    -1.05850   -0.01212    0.03650
 58 O     1.05869   -0.01194    0.03679
 59 O    -0.00206    0.03587   -0.34680
 60 O     0.00039   -0.04174   -0.17755
 61 Rh    0.00491    0.41006    0.12990
 62 Rh    0.00120   -0.02136   -0.01746
 63 O     0.00613    0.01054    0.02631
 64 O    -0.00419    0.01220    0.02603
 65 O    -0.00181    0.05457   -0.09997
 66 O     0.00626    0.03135    0.00249
 67 Rh    0.00219    0.25906   -0.14343
 68 Rh    0.00570   -0.05921    0.05938
 69 O     0.03244    0.00405    0.65152
 70 O    -0.02986   -0.00082    0.63260
 71 O     0.00821   -0.01621    0.04673
 72 N     0.03981    0.17270    0.25727
 73 O     0.01852   -0.35581    0.14387
 74 N    -0.00969    0.17780   -0.21121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.243708    1.738370   23.395742    ( 0.0000,  0.0000,  0.0000)
  73 O      3.272426    3.865435   24.354878    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255351    2.761367   23.901771    ( 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  05:37:00  -2.58   +inf  -460.602866    3      1      
iter:   2  05:42:20  -3.39  -3.06  -460.620528    3      1      
iter:   3  05:47:36  -3.75  -2.74  -460.674947    3      1      
iter:   4  05:52:54  -3.79  -2.53  -460.611561    3      1      
iter:   5  05:58:21  -3.82  -2.83  -460.569118    3      1      
iter:   6  06:03:36  -4.20  -3.47  -460.569443    2      1      
iter:   7  06:08:54  -4.86  -3.84  -460.569065    2      1      
iter:   8  06:14:16  -5.29  -3.95  -460.569061    2      1      
iter:   9  06:19:31  -5.52  -3.83  -460.570239    2      1      
iter:  10  06:24:38  -5.37  -3.39  -460.569826    2      1      
iter:  11  06:29:55  -5.38  -3.69  -460.568261    3      1      
iter:  12  06:35:03  -5.49  -4.06  -460.568805    2      1      
iter:  13  06:40:19  -5.76  -4.25  -460.568612    2      1      
iter:  14  06:45:33  -6.18  -4.38  -460.568627    2      1      
iter:  15  06:50:51  -6.38  -4.34  -460.568667    2      1      
iter:  16  06:56:04  -6.73  -3.96  -460.568713    2      1      
iter:  17  07:01:18  -6.95  -4.44  -460.568468    2      1      
iter:  18  07:06:37  -6.89  -4.56  -460.568626    2      1      
iter:  19  07:11:54  -6.97  -4.78  -460.568569    2      1      
iter:  20  07:17:14  -7.11  -4.89  -460.568576    2      1      
iter:  21  07:22:34  -7.43  -4.97  -460.568576    2      1      

Converged after 21 iterations.

Dipole moment: (-56.659321, -38.505003, 0.452021) |e|*Ang

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

Kinetic:       +101.499865
Potential:     -256.654287
External:        +0.000000
XC:            -327.774027
Entropy (-ST):   -1.817463
Local:          +23.268604
--------------------------
Free energy:   -461.477308
Extrapolated:  -460.568576

Fermi level: -5.97345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18449    0.19820
  0   331     -5.96170    0.10459
  0   332     -5.93832    0.09179
  0   333     -5.92783    0.08620

  1   330     -6.10600    0.35116
  1   331     -6.03350    0.28702
  1   332     -5.97470    0.22362
  1   333     -5.96864    0.21688



Forces in eV/Ang:
  0 O    -0.00012   -0.01959    1.16787
  1 Rh    0.00001   -0.00962   -0.93393
  2 Rh    0.00006   -0.00079    1.10548
  3 O    -1.20394   -0.00001   -0.63457
  4 O     1.20390   -0.00001   -0.63453
  5 O     0.00022   -0.01518   -0.67515
  6 O    -0.00006   -0.02140    0.67193
  7 Rh    0.00056    0.01063   -0.04092
  8 Rh   -0.00026   -0.01145    0.42572
  9 O    -1.01357    0.00364    0.04066
 10 O     1.01373    0.00343    0.04085
 11 O    -0.00196   -0.01598   -0.32471
 12 O     0.00040    0.07780   -0.16265
 13 Rh    0.00332   -0.13053    0.11148
 14 Rh   -0.00031   -0.00569   -0.01552
 15 O    -0.00312    0.01237    0.01293
 16 O     0.00699    0.01097    0.00772
 17 O    -0.00267    0.04451    0.03303
 18 O     0.00605   -0.00748   -0.01204
 19 Rh    0.00056   -0.01186   -0.04417
 20 Rh    0.00555   -0.20779   -0.61255
 21 O    -0.09236    0.15465    0.07742
 22 O     0.10495    0.15331    0.07170
 23 O    -0.00732    0.05403    0.07567
 24 O    -0.00001   -0.00381    1.19258
 25 Rh    0.00001   -0.00533   -0.92046
 26 Rh    0.00011    0.00026    1.09289
 27 O    -1.23179    0.01349   -0.63760
 28 O     1.23174    0.01349   -0.63757
 29 O     0.00021    0.00747   -0.65330
 30 O    -0.00023    0.00500    0.75282
 31 Rh    0.00019   -0.00396   -0.02715
 32 Rh   -0.00018   -0.03438    0.29034
 33 O    -1.05172    0.00666    0.02883
 34 O     1.05185    0.00667    0.02900
 35 O    -0.00213   -0.01875   -0.39267
 36 O     0.00107   -0.03233   -0.01454
 37 Rh    0.00645   -0.27657    0.21730
 38 Rh    0.00025    0.03187   -0.02486
 39 O    -0.01031   -0.01703    0.03336
 40 O     0.01095   -0.01728    0.03200
 41 O    -0.00395   -0.06679    0.26465
 42 O     0.00359    0.00953    0.05476
 43 Rh    0.00326   -0.24445   -0.28204
 44 Rh    0.00321    0.19598   -2.88807
 45 O     0.01521   -0.15109    0.79288
 46 O    -0.00440   -0.14851    0.78700
 47 O     0.00653   -0.00754    0.24233
 48 O    -0.00003    0.02411    1.16584
 49 Rh   -0.00001    0.01479   -0.92225
 50 Rh    0.00005    0.00047    1.10583
 51 O    -1.23149   -0.01360   -0.63731
 52 O     1.23148   -0.01361   -0.63726
 53 O     0.00010    0.00761   -0.70800
 54 O    -0.00012    0.01647    0.67366
 55 Rh    0.00023   -0.00645   -0.02995
 56 Rh   -0.00004    0.04345    0.40934
 57 O    -1.05881   -0.01216    0.03790
 58 O     1.05900   -0.01197    0.03818
 59 O    -0.00206    0.03576   -0.34528
 60 O     0.00041   -0.04306   -0.17707
 61 Rh    0.00488    0.40965    0.13229
 62 Rh    0.00120   -0.02173   -0.01581
 63 O     0.00653    0.01054    0.02694
 64 O    -0.00458    0.01220    0.02669
 65 O    -0.00188    0.05483   -0.09790
 66 O     0.00624    0.03140    0.00167
 67 Rh    0.00219    0.25784   -0.13912
 68 Rh    0.00569   -0.06228    0.05975
 69 O     0.03199    0.00373    0.65193
 70 O    -0.02941   -0.00115    0.63307
 71 O     0.00820   -0.01599    0.04702
 72 N    -0.02184   -0.16481    0.04735
 73 O     0.00358   -0.70529   -0.01300
 74 N     0.01014    0.84622    0.08511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.243487    1.757262   23.395832    ( 0.0000,  0.0000,  0.0000)
  73 O      3.273490    3.880070   24.365038    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254684    2.778307   23.904455    ( 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  07:33:54  -2.61   +inf  -460.951559    2      1      
iter:   2  07:39:10  -2.24  -2.26  -476.931844    4      1      
iter:   3  07:44:24  -2.60  -1.49  -460.698035    3      1      
iter:   4  07:49:41  -3.17  -2.56  -460.587695    3      1      
iter:   5  07:55:04  -3.94  -3.09  -460.579938    3      1      
iter:   6  08:00:25  -4.16  -3.24  -460.572030    3      1      
iter:   7  08:05:38  -4.39  -3.52  -460.570304    3      1      
iter:   8  08:10:54  -4.87  -3.67  -460.570541    2      1      
iter:   9  08:16:17  -5.30  -3.53  -460.573163    3      1      
iter:  10  08:21:38  -5.44  -3.48  -460.570330    2      1      
iter:  11  08:26:45  -5.90  -3.88  -460.570075    2      1      
iter:  12  08:32:08  -5.78  -3.92  -460.570491    2      1      
iter:  13  08:37:27  -5.79  -3.82  -460.569929    2      1      
iter:  14  08:42:50  -6.02  -4.37  -460.569871    2      1      
iter:  15  08:48:08  -6.09  -4.24  -460.570270    2      1      
iter:  16  08:53:24  -6.59  -4.03  -460.569712    2      1      
iter:  17  08:58:41  -6.58  -4.32  -460.569749    2      1      
iter:  18  09:03:57  -6.91  -4.43  -460.569812    2      1      
iter:  19  09:09:14  -6.95  -4.59  -460.569768    2      1      
iter:  20  09:14:33  -7.02  -4.54  -460.569780    2      1      
iter:  21  09:19:51  -7.13  -4.79  -460.569882    2      1      
iter:  22  09:24:58  -7.55  -4.49  -460.569677    2      1      

Converged after 22 iterations.

Dipole moment: (-56.659433, -38.501624, 0.449820) |e|*Ang

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

Kinetic:       +101.387491
Potential:     -256.555247
External:        +0.000000
XC:            -327.762638
Entropy (-ST):   -1.817974
Local:          +23.269704
--------------------------
Free energy:   -461.478665
Extrapolated:  -460.569677

Fermi level: -5.97634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18720    0.19816
  0   331     -5.96455    0.10457
  0   332     -5.94108    0.09173
  0   333     -5.93021    0.08593

  1   330     -6.10864    0.35097
  1   331     -6.03658    0.28721
  1   332     -5.97839    0.22450
  1   333     -5.97162    0.21698



Forces in eV/Ang:
  0 O    -0.00012   -0.01971    1.16633
  1 Rh    0.00001   -0.00964   -0.93667
  2 Rh    0.00006   -0.00100    1.10448
  3 O    -1.20299   -0.00003   -0.63581
  4 O     1.20294   -0.00002   -0.63577
  5 O     0.00023   -0.01529   -0.67543
  6 O    -0.00006   -0.02156    0.67487
  7 Rh    0.00055    0.01056   -0.04236
  8 Rh   -0.00026   -0.01202    0.42434
  9 O    -1.01331    0.00364    0.04083
 10 O     1.01347    0.00343    0.04101
 11 O    -0.00196   -0.01612   -0.32445
 12 O     0.00038    0.07591   -0.16293
 13 Rh    0.00341   -0.13063    0.11120
 14 Rh   -0.00030   -0.00628   -0.01514
 15 O    -0.00332    0.01240    0.01333
 16 O     0.00719    0.01100    0.00806
 17 O    -0.00260    0.04114    0.03787
 18 O     0.00606   -0.00780   -0.01079
 19 Rh    0.00055   -0.01128   -0.04115
 20 Rh    0.00503   -0.19327   -0.60243
 21 O    -0.09349    0.15607    0.08014
 22 O     0.10612    0.15475    0.07425
 23 O    -0.00752    0.05350    0.07777
 24 O    -0.00001   -0.00378    1.19091
 25 Rh    0.00001   -0.00557   -0.92317
 26 Rh    0.00011    0.00029    1.09175
 27 O    -1.23083    0.01345   -0.63892
 28 O     1.23078    0.01345   -0.63889
 29 O     0.00021    0.00752   -0.65349
 30 O    -0.00024    0.00502    0.75595
 31 Rh    0.00019   -0.00427   -0.02868
 32 Rh   -0.00019   -0.03439    0.28869
 33 O    -1.05138    0.00658    0.02898
 34 O     1.05151    0.00659    0.02914
 35 O    -0.00214   -0.01876   -0.39267
 36 O     0.00103   -0.03277   -0.01393
 37 Rh    0.00651   -0.27566    0.21503
 38 Rh    0.00026    0.03198   -0.02432
 39 O    -0.01027   -0.01720    0.03408
 40 O     0.01091   -0.01744    0.03266
 41 O    -0.00398   -0.06781    0.25152
 42 O     0.00356    0.00964    0.05604
 43 Rh    0.00312   -0.24606   -0.27947
 44 Rh    0.00330    0.20107   -2.89864
 45 O     0.01734   -0.14869    0.79175
 46 O    -0.00648   -0.14609    0.78557
 47 O     0.00660   -0.00777    0.24756
 48 O    -0.00003    0.02419    1.16432
 49 Rh   -0.00001    0.01503   -0.92500
 50 Rh    0.00005    0.00064    1.10485
 51 O    -1.23054   -0.01355   -0.63861
 52 O     1.23052   -0.01356   -0.63857
 53 O     0.00011    0.00772   -0.70815
 54 O    -0.00013    0.01663    0.67666
 55 Rh    0.00023   -0.00604   -0.03152
 56 Rh   -0.00005    0.04388    0.40782
 57 O    -1.05854   -0.01208    0.03805
 58 O     1.05873   -0.01190    0.03834
 59 O    -0.00206    0.03593   -0.34512
 60 O     0.00038   -0.04135   -0.17740
 61 Rh    0.00489    0.41014    0.13158
 62 Rh    0.00121   -0.02132   -0.01552
 63 O     0.00629    0.01074    0.02765
 64 O    -0.00434    0.01240    0.02737
 65 O    -0.00188    0.05483   -0.09833
 66 O     0.00623    0.03173    0.00299
 67 Rh    0.00218    0.25838   -0.13695
 68 Rh    0.00570   -0.06317    0.05926
 69 O     0.03131    0.00378    0.65355
 70 O    -0.02874   -0.00111    0.63468
 71 O     0.00822   -0.01581    0.04992
 72 N     0.02215   -0.13938    0.03059
 73 O     0.01983   -0.72081   -0.02705
 74 N     0.02990    0.83379    0.19525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.243548    1.776643   23.396017    ( 0.0000,  0.0000,  0.0000)
  73 O      3.274841    3.894852   24.375498    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254405    2.795782   23.907884    ( 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  09:36:16  -2.60   +inf  -460.672113    3      1      
iter:   2  09:41:32  -2.84  -2.58  -464.154346    3      1      
iter:   3  09:46:48  -3.15  -1.77  -460.582593    2      1      
iter:   4  09:52:09  -3.71  -3.23  -460.582629    3      1      
iter:   5  09:57:25  -4.04  -3.19  -460.577299    3      1      
iter:   6  10:02:42  -4.30  -3.17  -460.572527    3      1      
iter:   7  10:07:54  -4.76  -3.58  -460.571618    2      1      
iter:   8  10:13:13  -5.30  -3.93  -460.572346    2      1      
iter:   9  10:18:27  -5.70  -3.96  -460.571735    2      1      
iter:  10  10:23:42  -5.73  -3.74  -460.572263    2      1      
iter:  11  10:29:00  -5.95  -3.99  -460.571428    3      1      
iter:  12  10:34:23  -5.74  -3.92  -460.571677    2      1      
iter:  13  10:39:42  -6.09  -4.23  -460.571562    2      1      
iter:  14  10:45:02  -6.40  -4.40  -460.571608    2      1      
iter:  15  10:50:21  -6.57  -4.54  -460.571333    2      1      
iter:  16  10:55:37  -6.64  -4.14  -460.571601    2      1      
iter:  17  11:00:57  -6.83  -4.46  -460.571433    2      1      
iter:  18  11:06:11  -7.15  -4.57  -460.571531    2      1      
iter:  19  11:11:22  -7.44  -4.74  -460.571514    2      1      

Converged after 19 iterations.

Dipole moment: (-56.659372, -38.497786, 0.447889) |e|*Ang

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

Kinetic:       +101.371488
Potential:     -256.545639
External:        +0.000000
XC:            -327.757570
Entropy (-ST):   -1.817926
Local:          +23.269170
--------------------------
Free energy:   -461.480477
Extrapolated:  -460.571514

Fermi level: -5.97869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18966    0.19819
  0   331     -5.96695    0.10460
  0   332     -5.94328    0.09164
  0   333     -5.93220    0.08573

  1   330     -6.11081    0.35084
  1   331     -6.03890    0.28717
  1   332     -5.98165    0.22551
  1   333     -5.97390    0.21689



Forces in eV/Ang:
  0 O    -0.00012   -0.01968    1.16735
  1 Rh    0.00001   -0.00962   -0.93783
  2 Rh    0.00006   -0.00089    1.10212
  3 O    -1.20317   -0.00003   -0.63471
  4 O     1.20313   -0.00003   -0.63466
  5 O     0.00023   -0.01522   -0.67428
  6 O    -0.00006   -0.02160    0.67025
  7 Rh    0.00055    0.01055   -0.04367
  8 Rh   -0.00027   -0.01199    0.42315
  9 O    -1.01310    0.00364    0.04005
 10 O     1.01326    0.00344    0.04024
 11 O    -0.00196   -0.01604   -0.32554
 12 O     0.00036    0.07488   -0.16358
 13 Rh    0.00348   -0.13055    0.10821
 14 Rh   -0.00030   -0.00614   -0.01728
 15 O    -0.00327    0.01246    0.01265
 16 O     0.00713    0.01105    0.00736
 17 O    -0.00249    0.03750    0.04253
 18 O     0.00607   -0.00765   -0.01100
 19 Rh    0.00053   -0.01027   -0.04539
 20 Rh    0.00454   -0.17914   -0.59386
 21 O    -0.09527    0.15825    0.08140
 22 O     0.10797    0.15702    0.07544
 23 O    -0.00768    0.05320    0.07713
 24 O    -0.00001   -0.00375    1.19199
 25 Rh    0.00001   -0.00546   -0.92434
 26 Rh    0.00011    0.00030    1.08942
 27 O    -1.23100    0.01344   -0.63783
 28 O     1.23095    0.01345   -0.63780
 29 O     0.00022    0.00755   -0.65245
 30 O    -0.00024    0.00507    0.75120
 31 Rh    0.00019   -0.00407   -0.02996
 32 Rh   -0.00019   -0.03446    0.28741
 33 O    -1.05112    0.00659    0.02831
 34 O     1.05124    0.00660    0.02848
 35 O    -0.00214   -0.01878   -0.39378
 36 O     0.00100   -0.03303   -0.01421
 37 Rh    0.00655   -0.27337    0.21056
 38 Rh    0.00027    0.03213   -0.02675
 39 O    -0.01013   -0.01713    0.03354
 40 O     0.01077   -0.01735    0.03210
 41 O    -0.00395   -0.06863    0.24261
 42 O     0.00355    0.00967    0.05598
 43 Rh    0.00306   -0.24811   -0.28290
 44 Rh    0.00330    0.20531   -2.90495
 45 O     0.01967   -0.14619    0.78832
 46 O    -0.00872   -0.14361    0.78201
 47 O     0.00671   -0.00794    0.24884
 48 O    -0.00003    0.02415    1.16534
 49 Rh   -0.00001    0.01490   -0.92624
 50 Rh    0.00005    0.00053    1.10246
 51 O    -1.23072   -0.01354   -0.63750
 52 O     1.23070   -0.01355   -0.63746
 53 O     0.00011    0.00766   -0.70689
 54 O    -0.00013    0.01662    0.67204
 55 Rh    0.00023   -0.00622   -0.03274
 56 Rh   -0.00005    0.04376    0.40665
 57 O    -1.05836   -0.01211    0.03741
 58 O     1.05855   -0.01192    0.03769
 59 O    -0.00206    0.03587   -0.34620
 60 O     0.00036   -0.04066   -0.17841
 61 Rh    0.00489    0.40928    0.12841
 62 Rh    0.00122   -0.02170   -0.01787
 63 O     0.00621    0.01065    0.02725
 64 O    -0.00425    0.01232    0.02697
 65 O    -0.00188    0.05448   -0.10011
 66 O     0.00623    0.03167    0.00298
 67 Rh    0.00217    0.25916   -0.14167
 68 Rh    0.00570   -0.06273    0.05788
 69 O     0.03146    0.00342    0.65306
 70 O    -0.02889   -0.00148    0.63418
 71 O     0.00822   -0.01616    0.05055
 72 N    -0.04571   -0.16356   -0.01722
 73 O    -0.05310   -0.72524   -0.03337
 74 N     0.05839    0.85001    0.22041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.240464    1.776161   23.396664    ( 0.0000,  0.0000,  0.0000)
  73 O      3.272344    3.894918   24.372763    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255171    2.795409   23.910629    ( 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  11:26:00  -3.87   +inf  -460.659378    2      1      
iter:   2  11:31:20  -2.87  -2.57  -464.852929    3      1      
iter:   3  11:36:42  -3.21  -1.74  -460.597406    3      1      
iter:   4  11:41:48  -3.83  -2.95  -460.573652    3      1      
iter:   5  11:47:08  -4.43  -3.61  -460.573504    3      1      
iter:   6  11:52:23  -4.97  -3.76  -460.572565    2      1      
iter:   7  11:57:47  -5.32  -4.15  -460.572049    2      1      
iter:   8  12:03:02  -5.82  -4.24  -460.571993    2      1      
iter:   9  12:08:20  -6.35  -4.33  -460.571927    2      1      
iter:  10  12:13:34  -6.59  -4.43  -460.571852    2      1      
iter:  11  12:18:50  -6.36  -4.50  -460.571648    2      1      
iter:  12  12:24:03  -6.56  -4.23  -460.571860    2      1      
iter:  13  12:29:17  -6.99  -4.29  -460.571669    2      1      
iter:  14  12:34:31  -7.45  -5.01  -460.571697    2      1      

Converged after 14 iterations.

Dipole moment: (-56.659769, -38.496787, 0.450393) |e|*Ang

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

Kinetic:       +101.429519
Potential:     -256.593107
External:        +0.000000
XC:            -327.770952
Entropy (-ST):   -1.817844
Local:          +23.271765
--------------------------
Free energy:   -461.480619
Extrapolated:  -460.571697

Fermi level: -5.97602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18696    0.19818
  0   331     -5.96425    0.10458
  0   332     -5.94064    0.09166
  0   333     -5.92982    0.08589

  1   330     -6.10821    0.35089
  1   331     -6.03618    0.28713
  1   332     -5.97867    0.22517
  1   333     -5.97119    0.21685



Forces in eV/Ang:
  0 O    -0.00013   -0.01955    1.16651
  1 Rh    0.00001   -0.00963   -0.93609
  2 Rh    0.00006   -0.00063    1.10365
  3 O    -1.20397   -0.00003   -0.63399
  4 O     1.20393   -0.00003   -0.63394
  5 O     0.00024   -0.01503   -0.67492
  6 O    -0.00005   -0.02136    0.66999
  7 Rh    0.00055    0.01057   -0.04306
  8 Rh   -0.00028   -0.01146    0.42425
  9 O    -1.01327    0.00364    0.03973
 10 O     1.01343    0.00344    0.03991
 11 O    -0.00196   -0.01571   -0.32505
 12 O     0.00041    0.07587   -0.16270
 13 Rh    0.00338   -0.13075    0.10968
 14 Rh   -0.00028   -0.00561   -0.01677
 15 O    -0.00323    0.01252    0.01251
 16 O     0.00712    0.01112    0.00719
 17 O    -0.00295    0.03675    0.04346
 18 O     0.00602   -0.00723   -0.01119
 19 Rh   -0.00016   -0.01056   -0.04613
 20 Rh    0.00690   -0.16970   -0.58573
 21 O    -0.09452    0.15799    0.08170
 22 O     0.10706    0.15505    0.07353
 23 O    -0.01025    0.05360    0.07450
 24 O    -0.00001   -0.00378    1.19132
 25 Rh    0.00000   -0.00517   -0.92251
 26 Rh    0.00011    0.00028    1.09115
 27 O    -1.23179    0.01357   -0.63694
 28 O     1.23174    0.01357   -0.63691
 29 O     0.00022    0.00756   -0.65294
 30 O    -0.00023    0.00505    0.75088
 31 Rh    0.00019   -0.00359   -0.02924
 32 Rh   -0.00020   -0.03454    0.28840
 33 O    -1.05126    0.00675    0.02793
 34 O     1.05139    0.00676    0.02810
 35 O    -0.00215   -0.01877   -0.39335
 36 O     0.00107   -0.03318   -0.01345
 37 Rh    0.00658   -0.27252    0.21318
 38 Rh    0.00028    0.03196   -0.02624
 39 O    -0.01008   -0.01687    0.03316
 40 O     0.01076   -0.01711    0.03172
 41 O    -0.00440   -0.06836    0.24872
 42 O     0.00365    0.00946    0.05618
 43 Rh    0.00219   -0.24781   -0.28407
 44 Rh    0.00417    0.20446   -2.90765
 45 O     0.01939   -0.14693    0.78759
 46 O    -0.00887   -0.14283    0.77809
 47 O     0.00566   -0.00671    0.24529
 48 O    -0.00003    0.02405    1.16448
 49 Rh   -0.00001    0.01462   -0.92435
 50 Rh    0.00005    0.00028    1.10399
 51 O    -1.23150   -0.01366   -0.63663
 52 O     1.23148   -0.01367   -0.63659
 53 O     0.00012    0.00747   -0.70755
 54 O    -0.00012    0.01640    0.67177
 55 Rh    0.00023   -0.00671   -0.03206
 56 Rh   -0.00005    0.04332    0.40770
 57 O    -1.05845   -0.01226    0.03702
 58 O     1.05864   -0.01207    0.03730
 59 O    -0.00209    0.03554   -0.34575
 60 O     0.00041   -0.04170   -0.17755
 61 Rh    0.00486    0.40839    0.13065
 62 Rh    0.00124   -0.02207   -0.01734
 63 O     0.00637    0.01035    0.02665
 64 O    -0.00441    0.01201    0.02635
 65 O    -0.00194    0.05466   -0.09937
 66 O     0.00637    0.03145    0.00322
 67 Rh    0.00189    0.25867   -0.14135
 68 Rh    0.00569   -0.06384    0.05853
 69 O     0.03165    0.00269    0.65432
 70 O    -0.02899   -0.00206    0.63520
 71 O     0.00793   -0.01727    0.04832
 72 N     0.01278   -0.01767    0.01366
 73 O    -0.02539   -0.56167    0.04949
 74 N     0.02383    0.59051   -0.01120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.239260    1.782395   23.399778    ( 0.0000,  0.0000,  0.0000)
  73 O      3.272849    3.897578   24.378555    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254927    2.804313   23.907854    ( 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  12:58:21  -3.27   +inf  -460.591309    3      1      
iter:   2  13:03:34  -3.41  -2.90  -461.452772    3      1      
iter:   3  13:08:50  -3.70  -2.09  -460.582173    2      1      
iter:   4  13:14:09  -4.33  -3.27  -460.576237    3      1      
iter:   5  13:19:24  -4.84  -3.74  -460.575723    3      1      
iter:   6  13:24:43  -5.02  -3.99  -460.575043    2      1      
iter:   7  13:30:02  -5.13  -4.19  -460.575033    2      1      
iter:   8  13:35:09  -5.49  -4.04  -460.574736    2      1      
iter:   9  13:40:24  -5.94  -4.30  -460.575243    2      1      
iter:  10  13:45:41  -6.06  -4.04  -460.574567    2      1      
iter:  11  13:51:01  -6.30  -4.17  -460.574730    3      1      
iter:  12  13:56:22  -6.53  -4.21  -460.574689    2      1      
iter:  13  14:01:31  -6.95  -4.49  -460.574696    2      1      
iter:  14  14:06:45  -7.10  -4.65  -460.574629    2      1      
iter:  15  14:11:59  -7.08  -4.28  -460.574807    2      1      
iter:  16  14:17:19  -7.24  -4.68  -460.574582    2      1      
iter:  17  14:22:37  -7.49  -4.57  -460.574653    2      1      

Converged after 17 iterations.

Dipole moment: (-56.659601, -38.494369, 0.451321) |e|*Ang

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

Kinetic:       +101.707980
Potential:     -256.814579
External:        +0.000000
XC:            -327.829679
Entropy (-ST):   -1.818111
Local:          +23.270680
--------------------------
Free energy:   -461.483709
Extrapolated:  -460.574653

Fermi level: -5.97433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18507    0.19814
  0   331     -5.96240    0.10449
  0   332     -5.93901    0.09169
  0   333     -5.92713    0.08536

  1   330     -6.10660    0.35094
  1   331     -6.03438    0.28700
  1   332     -5.97728    0.22549
  1   333     -5.96946    0.21681



Forces in eV/Ang:
  0 O    -0.00013   -0.01964    1.16784
  1 Rh    0.00000   -0.00958   -0.93538
  2 Rh    0.00006   -0.00083    1.10448
  3 O    -1.20387   -0.00003   -0.63456
  4 O     1.20382   -0.00003   -0.63451
  5 O     0.00023   -0.01508   -0.67514
  6 O    -0.00004   -0.02142    0.67134
  7 Rh    0.00055    0.01055   -0.04137
  8 Rh   -0.00028   -0.01196    0.42571
  9 O    -1.01369    0.00365    0.04036
 10 O     1.01385    0.00345    0.04054
 11 O    -0.00196   -0.01594   -0.32490
 12 O     0.00041    0.07596   -0.16206
 13 Rh    0.00346   -0.13051    0.10956
 14 Rh   -0.00030   -0.00600   -0.01535
 15 O    -0.00309    0.01245    0.01267
 16 O     0.00697    0.01105    0.00741
 17 O    -0.00252    0.03451    0.04695
 18 O     0.00602   -0.00760   -0.01231
 19 Rh    0.00039   -0.00976   -0.04146
 20 Rh    0.00384   -0.16911   -0.58410
 21 O    -0.09547    0.15910    0.08544
 22 O     0.10804    0.15663    0.07807
 23 O    -0.00897    0.05341    0.07173
 24 O    -0.00001   -0.00375    1.19256
 25 Rh    0.00000   -0.00545   -0.92174
 26 Rh    0.00011    0.00028    1.09188
 27 O    -1.23168    0.01350   -0.63763
 28 O     1.23163    0.01350   -0.63759
 29 O     0.00022    0.00757   -0.65321
 30 O    -0.00023    0.00504    0.75239
 31 Rh    0.00019   -0.00388   -0.02749
 32 Rh   -0.00020   -0.03460    0.28975
 33 O    -1.05160    0.00668    0.02852
 34 O     1.05173    0.00669    0.02869
 35 O    -0.00215   -0.01879   -0.39307
 36 O     0.00106   -0.03316   -0.01273
 37 Rh    0.00667   -0.27091    0.21264
 38 Rh    0.00026    0.03200   -0.02498
 39 O    -0.00981   -0.01705    0.03301
 40 O     0.01048   -0.01729    0.03161
 41 O    -0.00412   -0.06914    0.25557
 42 O     0.00358    0.00974    0.05469
 43 Rh    0.00300   -0.24973   -0.28261
 44 Rh    0.00345    0.21100   -2.90534
 45 O     0.01950   -0.14535    0.78671
 46 O    -0.00906   -0.14150    0.77796
 47 O     0.00635   -0.00726    0.24547
 48 O    -0.00003    0.02411    1.16581
 49 Rh   -0.00001    0.01482   -0.92365
 50 Rh    0.00005    0.00049    1.10480
 51 O    -1.23140   -0.01360   -0.63731
 52 O     1.23138   -0.01360   -0.63727
 53 O     0.00011    0.00755   -0.70773
 54 O    -0.00012    0.01647    0.67312
 55 Rh    0.00023   -0.00640   -0.03032
 56 Rh   -0.00005    0.04375    0.40908
 57 O    -1.05887   -0.01218    0.03767
 58 O     1.05907   -0.01200    0.03795
 59 O    -0.00207    0.03579   -0.34555
 60 O     0.00038   -0.04195   -0.17705
 61 Rh    0.00488    0.40808    0.13155
 62 Rh    0.00122   -0.02178   -0.01588
 63 O     0.00647    0.01059    0.02668
 64 O    -0.00452    0.01225    0.02641
 65 O    -0.00188    0.05491   -0.09724
 66 O     0.00625    0.03161    0.00192
 67 Rh    0.00208    0.25945   -0.13854
 68 Rh    0.00564   -0.06410    0.05889
 69 O     0.03126    0.00178    0.65574
 70 O    -0.02866   -0.00304    0.63687
 71 O     0.00809   -0.01699    0.04667
 72 N     0.00805   -0.05756   -0.02264
 73 O    -0.03339   -0.38928    0.07622
 74 N     0.01477    0.40537    0.06176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.238557    1.790602   23.403294    ( 0.0000,  0.0000,  0.0000)
  73 O      3.273337    3.900983   24.386197    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254595    2.816298   23.905243    ( 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  14:33:40  -3.04   +inf  -460.762339    3      1      
iter:   2  14:38:23  -2.56  -2.42  -468.857154    3      1      
iter:   3  14:43:08  -2.89  -1.61  -460.625891    3      1      
iter:   4  14:47:48  -3.48  -2.79  -460.582272    3      1      
iter:   5  14:52:29  -4.23  -3.42  -460.581828    3      1      
iter:   6  14:57:26  -4.69  -3.51  -460.579621    3      1      
iter:   7  15:02:42  -4.89  -3.80  -460.578453    2      1      
iter:   8  15:08:00  -5.07  -3.84  -460.577417    2      1      
iter:   9  15:13:13  -5.67  -3.84  -460.578444    2      1      
iter:  10  15:18:33  -5.50  -3.84  -460.577398    2      1      
iter:  11  15:23:56  -5.81  -4.15  -460.577383    2      1      
iter:  12  15:29:18  -6.06  -4.28  -460.577668    2      1      
iter:  13  15:34:40  -6.32  -3.85  -460.577205    2      1      
iter:  14  15:39:53  -6.83  -4.34  -460.577228    2      1      
iter:  15  15:45:10  -6.52  -4.31  -460.577910    2      1      
iter:  16  15:50:25  -6.57  -3.96  -460.577176    2      1      
iter:  17  15:55:33  -6.97  -4.34  -460.577206    2      1      
iter:  18  16:00:50  -7.11  -4.74  -460.577212    2      1      
iter:  19  16:06:05  -7.34  -4.51  -460.577158    2      1      
iter:  20  16:11:23  -7.62  -4.77  -460.577206    2      1      

Converged after 20 iterations.

Dipole moment: (-56.659448, -38.490105, 0.453108) |e|*Ang

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

Kinetic:       +101.921470
Potential:     -256.973536
External:        +0.000000
XC:            -327.885834
Entropy (-ST):   -1.818303
Local:          +23.269845
--------------------------
Free energy:   -461.486358
Extrapolated:  -460.577206

Fermi level: -5.97359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18430    0.19813
  0   331     -5.96164    0.10448
  0   332     -5.93812    0.09161
  0   333     -5.92575    0.08503

  1   330     -6.10564    0.35079
  1   331     -6.03370    0.28707
  1   332     -5.97751    0.22658
  1   333     -5.96866    0.21675



Forces in eV/Ang:
  0 O    -0.00013   -0.01952    1.16703
  1 Rh    0.00000   -0.00949   -0.93720
  2 Rh    0.00006   -0.00051    1.10249
  3 O    -1.20337   -0.00001   -0.63530
  4 O     1.20333   -0.00001   -0.63525
  5 O     0.00023   -0.01492   -0.67523
  6 O    -0.00005   -0.02138    0.67141
  7 Rh    0.00055    0.01067   -0.04343
  8 Rh   -0.00028   -0.01159    0.42436
  9 O    -1.01340    0.00370    0.04018
 10 O     1.01355    0.00350    0.04036
 11 O    -0.00196   -0.01560   -0.32530
 12 O     0.00039    0.07468   -0.16294
 13 Rh    0.00349   -0.12984    0.10762
 14 Rh   -0.00029   -0.00550   -0.01659
 15 O    -0.00312    0.01245    0.01246
 16 O     0.00700    0.01106    0.00717
 17 O    -0.00220    0.03087    0.04995
 18 O     0.00608   -0.00715   -0.01152
 19 Rh    0.00071   -0.00893   -0.04148
 20 Rh    0.00217   -0.15734   -0.57342
 21 O    -0.09631    0.16067    0.08564
 22 O     0.10879    0.15853    0.07847
 23 O    -0.00843    0.05442    0.07413
 24 O    -0.00001   -0.00377    1.19192
 25 Rh    0.00000   -0.00514   -0.92347
 26 Rh    0.00011    0.00022    1.09002
 27 O    -1.23117    0.01361   -0.63816
 28 O     1.23112    0.01361   -0.63813
 29 O     0.00022    0.00757   -0.65327
 30 O    -0.00024    0.00503    0.75229
 31 Rh    0.00019   -0.00340   -0.02958
 32 Rh   -0.00021   -0.03476    0.28817
 33 O    -1.05122    0.00676    0.02848
 34 O     1.05135    0.00677    0.02864
 35 O    -0.00215   -0.01889   -0.39370
 36 O     0.00103   -0.03358   -0.01282
 37 Rh    0.00673   -0.26862    0.20924
 38 Rh    0.00026    0.03199   -0.02615
 39 O    -0.00962   -0.01685    0.03300
 40 O     0.01028   -0.01709    0.03158
 41 O    -0.00407   -0.07017    0.24416
 42 O     0.00353    0.00980    0.05542
 43 Rh    0.00339   -0.25199   -0.28200
 44 Rh    0.00325    0.21417   -2.90979
 45 O     0.01923   -0.14500    0.78914
 46 O    -0.00889   -0.14138    0.78053
 47 O     0.00659   -0.00817    0.25138
 48 O    -0.00003    0.02401    1.16496
 49 Rh   -0.00001    0.01440   -0.92546
 50 Rh    0.00005    0.00023    1.10275
 51 O    -1.23090   -0.01374   -0.63788
 52 O     1.23088   -0.01374   -0.63784
 53 O     0.00011    0.00746   -0.70770
 54 O    -0.00013    0.01645    0.67328
 55 Rh    0.00023   -0.00699   -0.03248
 56 Rh   -0.00005    0.04336    0.40756
 57 O    -1.05861   -0.01232    0.03764
 58 O     1.05880   -0.01214    0.03791
 59 O    -0.00207    0.03553   -0.34599
 60 O     0.00035   -0.04100   -0.17792
 61 Rh    0.00491    0.40671    0.12936
 62 Rh    0.00123   -0.02237   -0.01720
 63 O     0.00648    0.01042    0.02684
 64 O    -0.00455    0.01209    0.02656
 65 O    -0.00185    0.05440   -0.09861
 66 O     0.00620    0.03122    0.00281
 67 Rh    0.00214    0.26021   -0.14092
 68 Rh    0.00561   -0.06350    0.05851
 69 O     0.03038    0.00096    0.65703
 70 O    -0.02782   -0.00391    0.63820
 71 O     0.00822   -0.01750    0.04957
 72 N     0.00773    0.01438   -0.03586
 73 O    -0.02745   -0.13657    0.11963
 74 N    -0.00320    0.15700    0.01820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.235935    1.810330   23.412040    ( 0.0000,  0.0000,  0.0000)
  73 O      3.273771    3.909560   24.404005    ( 0.0000,  0.0000,  0.0000)
  74 N      3.253823    2.845113   23.898531    ( 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  16:22:24  -2.31   +inf  -460.585354    3      1      
iter:   2  16:27:41  -3.01  -3.01  -460.908681    3      1      
iter:   3  16:32:55  -3.43  -2.31  -460.594158    3      1      
iter:   4  16:38:18  -3.84  -3.00  -460.580227    3      1      
iter:   5  16:43:27  -4.11  -3.38  -460.578985    3      1      
iter:   6  16:48:44  -4.12  -3.50  -460.575953    3      1      
iter:   7  16:54:09  -4.36  -3.79  -460.575700    3      1      
iter:   8  16:59:37  -4.76  -3.77  -460.575141    3      1      
iter:   9  17:04:53  -4.94  -3.89  -460.575767    3      1      
iter:  10  17:10:17  -5.38  -3.44  -460.575496    2      1      
iter:  11  17:15:35  -5.62  -3.77  -460.574644    3      1      
iter:  12  17:20:55  -5.85  -4.12  -460.574814    2      1      
iter:  13  17:26:08  -6.08  -3.99  -460.574864    2      1      
iter:  14  17:31:28  -6.18  -4.23  -460.574492    2      1      
iter:  15  17:36:34  -6.36  -4.19  -460.574764    2      1      
iter:  16  17:41:16  -6.49  -4.26  -460.574989    2      1      
iter:  17  17:45:54  -6.81  -4.10  -460.574642    2      1      
iter:  18  17:50:36  -7.05  -4.38  -460.574724    2      1      
iter:  19  17:55:15  -6.88  -4.65  -460.574767    2      1      
iter:  20  17:59:50  -7.11  -4.78  -460.574719    2      1      
iter:  21  18:04:27  -7.27  -4.70  -460.574846    2      1      
iter:  22  18:09:01  -7.15  -4.74  -460.574907    2      1      
