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

User:   hao@node035.cluster
Date:   Fri Dec  3 20:20:23 2021
Arch:   x86_64
Pid:    34542
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: 88.71 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.914896    3.637219   25.406197    ( 0.0000,  0.0000,  0.0000)
  73 O      3.291755    4.780115   23.007413    ( 0.0000,  0.0000,  0.0000)
  74 N      3.078077    4.497081   26.090360    ( 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  20:25:33  +0.78   +inf  -584.714955    3      1      
iter:   2  20:29:33  -0.13  -1.03  -539.787780    36     1      
iter:   3  20:33:32  +0.70  -1.09  -1184.971993    36     1      
iter:   4  20:37:32  -0.21  -0.79  -633.687148    37     1      
iter:   5  20:41:30  -0.28  -1.11  -475.129323    37     1      
iter:   6  20:45:28  -1.01  -1.41  -465.516955    2      1      
iter:   7  20:49:17  -0.84  -1.47  -477.178830    36     1      
iter:   8  20:53:06  -1.36  -1.35  -469.088115    3      1      
iter:   9  20:57:04  -1.81  -1.44  -465.721341    37     1      
iter:  10  21:01:00  -1.75  -1.45  -468.001735    3      1      
iter:  11  21:04:55  -1.83  -1.44  -462.200222    34     1      
iter:  12  21:08:49  -2.23  -1.57  -461.384543    3      1      
iter:  13  21:12:45  -2.16  -1.60  -461.086966    3      1      
iter:  14  21:16:40  -2.30  -1.68  -461.376928    3      1      
iter:  15  21:20:34  -2.03  -1.71  -462.646839    4      1      
iter:  16  21:24:30  -1.80  -1.79  -472.294277    3      1      
iter:  17  21:28:26  -1.87  -1.50  -462.869200    3      1      
iter:  18  21:32:21  -2.34  -1.82  -461.284108    3      1      
iter:  19  21:36:11  -2.49  -2.07  -461.219632    3      1      
iter:  20  21:40:04  -2.56  -2.16  -460.900943    3      1      
iter:  21  21:44:01  -2.72  -2.47  -460.892854    3      1      
iter:  22  21:47:58  -2.98  -2.56  -461.012929    3      1      
iter:  23  21:51:53  -3.36  -2.40  -460.861056    3      1      
iter:  24  21:55:50  -3.24  -2.70  -460.848652    3      1      
iter:  25  21:59:45  -3.70  -2.78  -460.848133    3      1      
iter:  26  22:03:41  -3.70  -2.82  -460.859025    3      1      
iter:  27  22:07:32  -3.80  -2.76  -460.850713    3      1      
iter:  28  22:11:22  -4.07  -2.85  -460.847145    2      1      
iter:  29  22:15:08  -4.39  -2.92  -460.844351    2      1      
iter:  30  22:18:54  -4.57  -2.99  -460.840667    2      1      
iter:  31  22:22:38  -4.70  -3.08  -460.842879    3      1      
iter:  32  22:26:16  -4.59  -3.09  -460.840713    3      1      
iter:  33  22:30:00  -4.55  -3.24  -460.841355    3      1      
iter:  34  22:33:45  -4.91  -3.29  -460.842215    3      1      
iter:  35  22:37:20  -4.90  -3.26  -460.842401    3      1      
iter:  36  22:40:51  -4.92  -3.50  -460.841221    2      1      
iter:  37  22:44:21  -5.08  -3.45  -460.841829    2      1      
iter:  38  22:48:00  -5.27  -3.61  -460.841953    2      1      
iter:  39  22:51:43  -5.51  -3.75  -460.841762    2      1      
iter:  40  22:55:27  -5.54  -3.84  -460.841691    2      1      
iter:  41  22:59:09  -5.44  -3.90  -460.841888    2      1      
iter:  42  23:02:50  -5.75  -3.98  -460.841947    2      1      
iter:  43  23:06:35  -5.99  -4.01  -460.841636    2      1      
iter:  44  23:10:19  -6.19  -3.98  -460.842277    2      1      
iter:  45  23:14:01  -6.16  -3.94  -460.842230    2      1      
iter:  46  23:17:39  -6.49  -4.08  -460.842210    2      1      
iter:  47  23:21:23  -6.70  -4.27  -460.842226    2      1      
iter:  48  23:25:05  -7.09  -4.22  -460.842166    2      1      
iter:  49  23:28:50  -7.15  -4.36  -460.842448    2      1      
iter:  50  23:32:20  -7.29  -4.36  -460.842305    2      1      
iter:  51  23:35:47  -7.46  -4.61  -460.842304    2      1      

Converged after 51 iterations.

Dipole moment: (-93.876814, -51.903522, -0.364552) |e|*Ang

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

Kinetic:        +96.424955
Potential:     -255.751928
External:        +0.000000
XC:            -323.893296
Entropy (-ST):   -1.852981
Local:          +23.304455
--------------------------
Free energy:   -461.768795
Extrapolated:  -460.842304

Fermi level: -6.68582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75074    0.14596
  0   331     -6.72391    0.13202
  0   332     -6.67816    0.10686
  0   333     -6.63894    0.08553

  1   330     -6.75647    0.29761
  1   331     -6.75003    0.29122
  1   332     -6.73119    0.27179
  1   333     -6.58809    0.12153



Forces in eV/Ang:
  0 O    -0.00202   -0.02447    1.19160
  1 Rh    0.00919    0.01041   -0.96381
  2 Rh   -0.00592    0.00059    1.09380
  3 O    -1.20802    0.00088   -0.62775
  4 O     1.20511    0.00071   -0.62931
  5 O    -0.02083   -0.02082   -0.70669
  6 O     0.00556   -0.00979    0.66300
  7 Rh    0.01491   -0.02978   -0.05180
  8 Rh    0.06135    0.01445    0.16792
  9 O    -1.00711    0.00335    0.00464
 10 O     1.02471    0.00474    0.07031
 11 O     0.02630   -0.04981   -0.30485
 12 O    -0.03976   -0.07912    0.26390
 13 Rh    0.08154   -0.31048    0.04923
 14 Rh   -0.04155    0.26643   -0.02951
 15 O    -0.09806   -0.04868   -0.04509
 16 O     0.01449   -0.07601   -0.05885
 17 O     0.00274    0.15509   -0.03050
 18 O    -0.01464    0.02012   -0.01661
 19 Rh    0.22165   -0.13945    0.05870
 20 Rh   -0.17789   -0.12344   -0.08107
 21 O     0.10072    0.12804    0.05136
 22 O     0.05581   -0.17812   -0.03544
 23 O    -0.06197    0.12558   -0.07646
 24 O    -0.00175   -0.00292    1.21470
 25 Rh    0.00952   -0.01682   -0.94968
 26 Rh   -0.00652   -0.00083    1.07635
 27 O    -1.23651    0.01512   -0.63292
 28 O     1.23353    0.01530   -0.63439
 29 O    -0.01625    0.00124   -0.64021
 30 O     0.00712   -0.00129    0.74100
 31 Rh    0.02100    0.02342   -0.02976
 32 Rh    0.05054   -0.00528    0.17962
 33 O    -1.03147    0.02445   -0.02332
 34 O     1.05137    0.01622    0.03588
 35 O     0.00625    0.02056   -0.29132
 36 O     0.05135    0.14697    0.07888
 37 Rh    0.03101    0.11438    0.09115
 38 Rh    0.01707   -0.04687   -0.14370
 39 O    -0.03807    0.07803    0.05964
 40 O    -0.02430    0.26863   -0.11014
 41 O    -0.01534   -0.04153    0.04023
 42 O     0.00794    0.14386   -0.08827
 43 Rh    0.03459   -0.02012    0.05334
 44 Rh   -0.09652    0.21345   -0.61894
 45 O     0.08038   -0.19057    0.19119
 46 O    -0.02574    0.05119    0.23098
 47 O     0.04455   -0.11385    0.08241
 48 O    -0.00153    0.01917    1.19262
 49 Rh    0.00951    0.02138   -0.94784
 50 Rh   -0.00562   -0.00108    1.09321
 51 O    -1.23636   -0.01488   -0.63236
 52 O     1.23356   -0.01492   -0.63389
 53 O    -0.01959   -0.01937   -0.70807
 54 O     0.00565    0.02040    0.66290
 55 Rh    0.01539   -0.01934   -0.01338
 56 Rh    0.06361    0.09270    0.37870
 57 O    -1.04243   -0.00311    0.00669
 58 O     1.05978    0.00036    0.06337
 59 O     0.02806    0.09427   -0.26288
 60 O    -0.01000   -0.16258   -0.13325
 61 Rh   -0.05086   -0.00601   -0.07205
 62 Rh   -0.01469   -0.23035   -0.13977
 63 O     0.00556    0.06096   -0.00761
 64 O    -0.04032   -0.07863   -0.00533
 65 O     0.00544   -0.06139    0.04676
 66 O    -0.03323   -0.12369   -0.11061
 67 Rh   -0.12250    0.04698   -0.03557
 68 Rh   -0.13563    0.11178    0.13901
 69 O     0.06027    0.11350   -0.05433
 70 O     0.03059   -0.12683    0.07971
 71 O    -0.01376   -0.03413    0.18818
 72 N     0.06964    0.52873    0.76470
 73 O     0.06378    0.06925    0.03181
 74 N    -0.16056   -0.62950   -0.41851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.915693    3.638992   25.415979    ( 0.0000,  0.0000,  0.0000)
  73 O      3.291126    4.779279   23.007702    ( 0.0000,  0.0000,  0.0000)
  74 N      3.075826    4.492650   26.085947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:00  -3.05   +inf  -461.174981    37     1      
iter:   2  23:48:38  -2.29  -2.29  -472.151763    37     1      
iter:   3  23:52:16  -2.49  -1.59  -462.115277    3      1      
iter:   4  23:56:00  -3.01  -2.06  -460.892705    3      1      
iter:   5  23:59:47  -3.75  -2.90  -460.876622    3      1      
iter:   6  00:03:29  -4.01  -2.98  -460.856911    3      1      
iter:   7  00:07:10  -4.42  -3.41  -460.858226    3      1      
iter:   8  00:10:53  -4.63  -3.17  -460.851252    3      1      
iter:   9  00:14:37  -4.74  -3.36  -460.846600    3      1      
iter:  10  00:18:18  -4.86  -3.59  -460.844143    3      1      
iter:  11  00:21:51  -4.51  -3.72  -460.843376    3      1      
iter:  12  00:25:31  -4.93  -3.69  -460.841713    3      1      
iter:  13  00:29:16  -5.87  -3.89  -460.842290    2      1      
iter:  14  00:33:00  -5.96  -3.98  -460.842143    3      1      
iter:  15  00:36:38  -5.85  -4.02  -460.841883    2      1      
iter:  16  00:40:15  -6.05  -4.08  -460.842533    2      1      
iter:  17  00:43:52  -6.17  -3.86  -460.842028    3      1      
iter:  18  00:47:30  -6.02  -3.99  -460.841634    3      1      
iter:  19  00:51:03  -6.30  -4.16  -460.841791    2      1      
iter:  20  00:54:41  -6.57  -4.43  -460.841859    3      1      
iter:  21  00:58:20  -7.08  -4.55  -460.841774    2      1      
iter:  22  01:01:59  -6.95  -4.56  -460.841930    2      1      
iter:  23  01:05:29  -7.52  -4.44  -460.841860    2      1      

Converged after 23 iterations.

Dipole moment: (-93.876329, -51.903403, -0.367313) |e|*Ang

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

Kinetic:        +98.679038
Potential:     -257.555270
External:        +0.000000
XC:            -324.350116
Entropy (-ST):   -1.852885
Local:          +23.310930
--------------------------
Free energy:   -461.768303
Extrapolated:  -460.841860

Fermi level: -6.68749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75236    0.14593
  0   331     -6.72564    0.13205
  0   332     -6.67993    0.10691
  0   333     -6.64060    0.08553

  1   330     -6.75809    0.29756
  1   331     -6.75164    0.29115
  1   332     -6.73280    0.27172
  1   333     -6.58984    0.12159



Forces in eV/Ang:
  0 O    -0.00205   -0.02446    1.19096
  1 Rh    0.00919    0.01043   -0.96506
  2 Rh   -0.00591    0.00055    1.09505
  3 O    -1.20632    0.00088   -0.62917
  4 O     1.20341    0.00071   -0.63071
  5 O    -0.02075   -0.02081   -0.70674
  6 O     0.00580   -0.00981    0.66441
  7 Rh    0.01490   -0.02979   -0.05017
  8 Rh    0.06133    0.01431    0.16988
  9 O    -1.00682    0.00333    0.00685
 10 O     1.02438    0.00472    0.07253
 11 O     0.02591   -0.04990   -0.30464
 12 O    -0.03970   -0.07918    0.26412
 13 Rh    0.08160   -0.31038    0.04749
 14 Rh   -0.04155    0.26650   -0.03175
 15 O    -0.09829   -0.04866   -0.04649
 16 O     0.01475   -0.07602   -0.06013
 17 O     0.00259    0.15464   -0.03233
 18 O    -0.01465    0.02009   -0.01559
 19 Rh    0.22169   -0.13898    0.06333
 20 Rh   -0.17797   -0.12237   -0.07657
 21 O     0.10013    0.12827    0.05524
 22 O     0.05639   -0.17810   -0.03156
 23 O    -0.06205    0.12682   -0.07305
 24 O    -0.00178   -0.00294    1.21407
 25 Rh    0.00953   -0.01688   -0.95091
 26 Rh   -0.00651   -0.00084    1.07762
 27 O    -1.23477    0.01510   -0.63431
 28 O     1.23178    0.01528   -0.63576
 29 O    -0.01614    0.00123   -0.64028
 30 O     0.00740   -0.00130    0.74235
 31 Rh    0.02098    0.02339   -0.02824
 32 Rh    0.05050   -0.00531    0.18161
 33 O    -1.03105    0.02448   -0.02121
 34 O     1.05093    0.01624    0.03801
 35 O     0.00588    0.02055   -0.29115
 36 O     0.05136    0.14691    0.07980
 37 Rh    0.03092    0.11539    0.08935
 38 Rh    0.01704   -0.04682   -0.14542
 39 O    -0.03826    0.07828    0.05822
 40 O    -0.02408    0.26901   -0.11120
 41 O    -0.01483   -0.04140    0.03734
 42 O     0.00805    0.14401   -0.08713
 43 Rh    0.03480   -0.01987    0.05994
 44 Rh   -0.09715    0.21382   -0.60055
 45 O     0.07830   -0.19075    0.20071
 46 O    -0.02415    0.05037    0.23951
 47 O     0.04461   -0.11429    0.08702
 48 O    -0.00156    0.01916    1.19197
 49 Rh    0.00952    0.02142   -0.94909
 50 Rh   -0.00560   -0.00102    1.09444
 51 O    -1.23461   -0.01486   -0.63376
 52 O     1.23181   -0.01490   -0.63527
 53 O    -0.01950   -0.01935   -0.70818
 54 O     0.00589    0.02043    0.66434
 55 Rh    0.01537   -0.01931   -0.01182
 56 Rh    0.06358    0.09285    0.38082
 57 O    -1.04203   -0.00311    0.00889
 58 O     1.05937    0.00037    0.06559
 59 O     0.02768    0.09439   -0.26263
 60 O    -0.00996   -0.16249   -0.13318
 61 Rh   -0.05094   -0.00707   -0.07381
 62 Rh   -0.01470   -0.23045   -0.14197
 63 O     0.00542    0.06067   -0.00878
 64 O    -0.04019   -0.07900   -0.00632
 65 O     0.00543   -0.06120    0.04502
 66 O    -0.03323   -0.12383   -0.10961
 67 Rh   -0.12218    0.04634   -0.02989
 68 Rh   -0.13586    0.11143    0.14469
 69 O     0.05742    0.11236   -0.04524
 70 O     0.03265   -0.12697    0.08869
 71 O    -0.01359   -0.03493    0.19214
 72 N    -0.23901   -1.03478   -0.52043
 73 O     0.06707    0.07155    0.01221
 74 N     0.15996    0.94900    0.80629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.914462    3.639185   25.414493    ( 0.0000,  0.0000,  0.0000)
  73 O      3.293415    4.781943   23.008047    ( 0.0000,  0.0000,  0.0000)
  74 N      3.076687    4.493290   26.088975    ( 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  02:17:24  -4.03   +inf  -460.873290    3      1      
iter:   2  02:21:07  -3.49  -2.91  -461.828488    3      1      
iter:   3  02:24:49  -3.58  -2.04  -460.887100    3      1      
iter:   4  02:28:19  -4.39  -2.79  -460.849802    3      1      
iter:   5  02:32:00  -5.21  -3.56  -460.847137    3      1      
iter:   6  02:35:42  -5.63  -3.85  -460.846553    2      1      
iter:   7  02:39:25  -5.84  -4.10  -460.845583    3      1      
iter:   8  02:42:58  -5.97  -3.78  -460.845184    3      1      
iter:   9  02:46:26  -5.78  -3.72  -460.844886    3      1      
iter:  10  02:49:56  -5.46  -3.77  -460.844871    3      1      
iter:  11  02:53:34  -6.00  -4.25  -460.845053    2      1      
iter:  12  02:57:17  -6.84  -4.47  -460.845081    2      1      
iter:  13  03:00:59  -7.24  -4.59  -460.844971    2      1      
iter:  14  03:04:31  -7.05  -4.42  -460.845196    2      1      
iter:  15  03:08:07  -7.56  -4.62  -460.845103    2      1      

Converged after 15 iterations.

Dipole moment: (-93.876568, -51.905212, -0.355594) |e|*Ang

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

Kinetic:        +98.070459
Potential:     -257.065457
External:        +0.000000
XC:            -324.225961
Entropy (-ST):   -1.853215
Local:          +23.302464
--------------------------
Free energy:   -461.771710
Extrapolated:  -460.845103

Fermi level: -6.67752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74245    0.14597
  0   331     -6.71533    0.13187
  0   332     -6.66982    0.10684
  0   333     -6.63070    0.08557

  1   330     -6.74817    0.29762
  1   331     -6.74168    0.29116
  1   332     -6.72289    0.27179
  1   333     -6.57967    0.12142



Forces in eV/Ang:
  0 O    -0.00201   -0.02448    1.18894
  1 Rh    0.00921    0.01042   -0.96192
  2 Rh   -0.00593    0.00057    1.10023
  3 O    -1.20667    0.00087   -0.62668
  4 O     1.20375    0.00071   -0.62824
  5 O    -0.02085   -0.02085   -0.70887
  6 O     0.00562   -0.00985    0.66666
  7 Rh    0.01491   -0.02983   -0.04957
  8 Rh    0.06128    0.01430    0.17031
  9 O    -1.00696    0.00333    0.00634
 10 O     1.02454    0.00472    0.07201
 11 O     0.02614   -0.04987   -0.30408
 12 O    -0.03982   -0.07905    0.26369
 13 Rh    0.08148   -0.31048    0.04882
 14 Rh   -0.04153    0.26645   -0.03042
 15 O    -0.09833   -0.04866   -0.04535
 16 O     0.01479   -0.07605   -0.05922
 17 O     0.00222    0.15502   -0.03372
 18 O    -0.01461    0.01974   -0.01535
 19 Rh    0.22176   -0.13930    0.05955
 20 Rh   -0.17769   -0.12314   -0.08049
 21 O     0.10016    0.12832    0.05174
 22 O     0.05643   -0.17793   -0.03434
 23 O    -0.06168    0.12660   -0.06872
 24 O    -0.00174   -0.00290    1.21207
 25 Rh    0.00953   -0.01684   -0.94780
 26 Rh   -0.00653   -0.00082    1.08282
 27 O    -1.23513    0.01512   -0.63182
 28 O     1.23214    0.01531   -0.63330
 29 O    -0.01630    0.00122   -0.64238
 30 O     0.00717   -0.00128    0.74466
 31 Rh    0.02103    0.02353   -0.02759
 32 Rh    0.05056   -0.00517    0.18213
 33 O    -1.03120    0.02454   -0.02168
 34 O     1.05106    0.01629    0.03753
 35 O     0.00608    0.02058   -0.29030
 36 O     0.05154    0.14723    0.07925
 37 Rh    0.03145    0.11494    0.09020
 38 Rh    0.01697   -0.04681   -0.14455
 39 O    -0.03830    0.07838    0.05923
 40 O    -0.02412    0.26899   -0.11056
 41 O    -0.01556   -0.04165    0.03940
 42 O     0.00794    0.14421   -0.08647
 43 Rh    0.03408   -0.01919    0.05565
 44 Rh   -0.09737    0.21389   -0.59959
 45 O     0.07906   -0.18993    0.19152
 46 O    -0.02332    0.05461    0.23450
 47 O     0.04502   -0.11428    0.08996
 48 O    -0.00153    0.01917    1.18996
 49 Rh    0.00952    0.02140   -0.94597
 50 Rh   -0.00563   -0.00107    1.09964
 51 O    -1.23497   -0.01488   -0.63126
 52 O     1.23217   -0.01492   -0.63278
 53 O    -0.01962   -0.01935   -0.71022
 54 O     0.00570    0.02043    0.66656
 55 Rh    0.01542   -0.01941   -0.01116
 56 Rh    0.06354    0.09278    0.38116
 57 O    -1.04220   -0.00318    0.00840
 58 O     1.05951    0.00031    0.06510
 59 O     0.02792    0.09433   -0.26214
 60 O    -0.01006   -0.16314   -0.13351
 61 Rh   -0.05045   -0.00653   -0.07252
 62 Rh   -0.01471   -0.23048   -0.14058
 63 O     0.00531    0.06064   -0.00789
 64 O    -0.04015   -0.07891   -0.00582
 65 O     0.00505   -0.06114    0.04437
 66 O    -0.03325   -0.12356   -0.10957
 67 Rh   -0.12302    0.04577   -0.03388
 68 Rh   -0.13538    0.11020    0.13778
 69 O     0.06126    0.11489   -0.05871
 70 O     0.03088   -0.12830    0.07829
 71 O    -0.01356   -0.03485    0.19527
 72 N    -0.17168   -0.66223   -0.19968
 73 O     0.06075    0.06247    0.02533
 74 N     0.06957    0.52469    0.50588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.911375    3.639054   25.409299    ( 0.0000,  0.0000,  0.0000)
  73 O      3.298403    4.787669   23.008712    ( 0.0000,  0.0000,  0.0000)
  74 N      3.078879    4.494927   26.096689    ( 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  04:07:21  -3.11   +inf  -461.409895    3      1      
iter:   2  04:10:48  -2.16  -2.22  -482.210437    4      1      
iter:   3  04:14:20  -2.34  -1.45  -461.326686    2      1      
iter:   4  04:18:00  -3.34  -2.24  -460.916205    3      1      
iter:   5  04:21:38  -3.77  -2.78  -460.875212    3      1      
iter:   6  04:25:18  -4.22  -2.98  -460.857622    3      1      
iter:   7  04:28:55  -4.56  -3.26  -460.851251    3      1      
iter:   8  04:32:34  -4.89  -3.32  -460.848995    3      1      
iter:   9  04:36:15  -5.06  -3.62  -460.847664    3      1      
iter:  10  04:39:54  -5.09  -3.30  -460.846430    3      1      
iter:  11  04:43:21  -5.24  -3.44  -460.844867    3      1      
iter:  12  04:46:48  -4.88  -3.70  -460.844806    3      1      
iter:  13  04:50:14  -5.36  -3.91  -460.844768    2      1      
iter:  14  04:53:51  -5.66  -3.54  -460.844820    3      1      
iter:  15  04:57:28  -5.79  -3.97  -460.844781    2      1      
iter:  16  05:00:59  -6.19  -4.11  -460.844221    3      1      
iter:  17  05:04:23  -6.12  -4.00  -460.844613    2      1      
iter:  18  05:07:50  -6.57  -4.24  -460.844415    2      1      
iter:  19  05:11:24  -6.40  -4.17  -460.844421    3      1      
iter:  20  05:14:58  -6.39  -4.29  -460.844493    2      1      
iter:  21  05:18:25  -6.81  -4.28  -460.844492    2      1      
iter:  22  05:21:46  -7.35  -4.74  -460.844377    2      1      
iter:  23  05:25:16  -7.68  -4.63  -460.844434    2      1      

Converged after 23 iterations.

Dipole moment: (-93.877053, -51.904379, -0.363517) |e|*Ang

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

Kinetic:        +96.654636
Potential:     -255.968694
External:        +0.000000
XC:            -323.907564
Entropy (-ST):   -1.853263
Local:          +23.303820
--------------------------
Free energy:   -461.771065
Extrapolated:  -460.844434

Fermi level: -6.68425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74920    0.14597
  0   331     -6.72247    0.13209
  0   332     -6.67664    0.10688
  0   333     -6.63741    0.08555

  1   330     -6.75488    0.29759
  1   331     -6.74847    0.29122
  1   332     -6.72959    0.27175
  1   333     -6.58641    0.12142



Forces in eV/Ang:
  0 O    -0.00204   -0.02454    1.19148
  1 Rh    0.00927    0.01046   -0.96124
  2 Rh   -0.00593    0.00049    1.10172
  3 O    -1.20769    0.00088   -0.62503
  4 O     1.20477    0.00071   -0.62657
  5 O    -0.02078   -0.02086   -0.70879
  6 O     0.00535   -0.00978    0.66242
  7 Rh    0.01479   -0.02986   -0.05077
  8 Rh    0.06111    0.01406    0.16943
  9 O    -1.00747    0.00335    0.00601
 10 O     1.02511    0.00474    0.07174
 11 O     0.02632   -0.05000   -0.30436
 12 O    -0.03955   -0.07932    0.26386
 13 Rh    0.08127   -0.31057    0.04909
 14 Rh   -0.04152    0.26611   -0.03045
 15 O    -0.09851   -0.04866   -0.04551
 16 O     0.01490   -0.07605   -0.05936
 17 O     0.00232    0.15615   -0.03311
 18 O    -0.01429    0.02042   -0.01548
 19 Rh    0.22258   -0.13943    0.05139
 20 Rh   -0.17722   -0.12596   -0.08881
 21 O     0.10083    0.12843    0.04837
 22 O     0.05558   -0.17767   -0.03862
 23 O    -0.06183    0.12505   -0.07987
 24 O    -0.00175   -0.00286    1.21455
 25 Rh    0.00954   -0.01694   -0.94705
 26 Rh   -0.00652   -0.00084    1.08426
 27 O    -1.23611    0.01509   -0.63022
 28 O     1.23314    0.01529   -0.63168
 29 O    -0.01626    0.00118   -0.64212
 30 O     0.00685   -0.00129    0.74049
 31 Rh    0.02102    0.02326   -0.02895
 32 Rh    0.05061   -0.00501    0.18076
 33 O    -1.03174    0.02448   -0.02210
 34 O     1.05157    0.01622    0.03716
 35 O     0.00626    0.02060   -0.29075
 36 O     0.05157    0.14757    0.07987
 37 Rh    0.03250    0.11450    0.09119
 38 Rh    0.01681   -0.04692   -0.14431
 39 O    -0.03816    0.07857    0.05958
 40 O    -0.02442    0.26896   -0.11044
 41 O    -0.01879   -0.04295    0.03972
 42 O     0.00804    0.14423   -0.08687
 43 Rh    0.03196   -0.01976    0.04487
 44 Rh   -0.09324    0.22138   -0.59389
 45 O     0.07972   -0.18972    0.18685
 46 O    -0.02047    0.06217    0.23581
 47 O     0.04510   -0.11338    0.07686
 48 O    -0.00156    0.01919    1.19251
 49 Rh    0.00952    0.02147   -0.94524
 50 Rh   -0.00563   -0.00098    1.10117
 51 O    -1.23598   -0.01486   -0.62967
 52 O     1.23319   -0.01490   -0.63118
 53 O    -0.01954   -0.01932   -0.70997
 54 O     0.00543    0.02037    0.66230
 55 Rh    0.01542   -0.01914   -0.01250
 56 Rh    0.06339    0.09289    0.37994
 57 O    -1.04276   -0.00313    0.00793
 58 O     1.06004    0.00035    0.06468
 59 O     0.02812    0.09448   -0.26250
 60 O    -0.00979   -0.16351   -0.13302
 61 Rh   -0.04953   -0.00591   -0.07139
 62 Rh   -0.01472   -0.23016   -0.14055
 63 O     0.00523    0.06058   -0.00796
 64 O    -0.04018   -0.07874   -0.00605
 65 O     0.00525   -0.06159    0.04571
 66 O    -0.03296   -0.12366   -0.10968
 67 Rh   -0.12550    0.04589   -0.04164
 68 Rh   -0.13473    0.10746    0.12882
 69 O     0.06881    0.12310   -0.07129
 70 O     0.02764   -0.12825    0.07118
 71 O    -0.01378   -0.03447    0.18450
 72 N     0.05867    0.47640    0.72758
 73 O     0.03223    0.01711   -0.01446
 74 N    -0.16204   -0.58150   -0.39625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.907519    3.640603   25.412095    ( 0.0000,  0.0000,  0.0000)
  73 O      3.304987    4.794973   23.009590    ( 0.0000,  0.0000,  0.0000)
  74 N      3.079624    4.492730   26.103555    ( 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  05:42:33  -3.50   +inf  -460.858071    2      1      
iter:   2  05:46:08  -3.68  -3.04  -461.361980    2      1      
iter:   3  05:49:45  -3.93  -2.18  -460.849951    2      1      
iter:   4  05:53:18  -4.84  -3.43  -460.845874    2      1      
iter:   5  05:56:53  -5.31  -4.20  -460.845866    2      1      
iter:   6  06:00:31  -5.64  -4.11  -460.845596    2      1      
iter:   7  06:04:06  -6.03  -4.16  -460.845395    2      1      
iter:   8  06:07:38  -5.95  -4.18  -460.845118    2      1      
iter:   9  06:11:14  -6.05  -4.28  -460.845215    2      1      
iter:  10  06:14:51  -6.40  -4.36  -460.845526    2      1      
iter:  11  06:18:23  -7.03  -4.42  -460.845265    2      1      
iter:  12  06:21:54  -7.17  -4.69  -460.845503    2      1      
iter:  13  06:25:29  -7.45  -4.68  -460.845478    2      1      

Converged after 13 iterations.

Dipole moment: (-93.877680, -51.904817, -0.364986) |e|*Ang

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

Kinetic:        +96.328429
Potential:     -255.683596
External:        +0.000000
XC:            -323.868038
Entropy (-ST):   -1.853293
Local:          +23.304373
--------------------------
Free energy:   -461.772125
Extrapolated:  -460.845478

Fermi level: -6.68573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75063    0.14595
  0   331     -6.72409    0.13217
  0   332     -6.67834    0.10701
  0   333     -6.63882    0.08552

  1   330     -6.75616    0.29740
  1   331     -6.74998    0.29125
  1   332     -6.73101    0.27169
  1   333     -6.58796    0.12149



Forces in eV/Ang:
  0 O    -0.00203   -0.02454    1.18997
  1 Rh    0.00933    0.01053   -0.96290
  2 Rh   -0.00594    0.00050    1.09978
  3 O    -1.20645    0.00089   -0.62649
  4 O     1.20351    0.00072   -0.62805
  5 O    -0.02076   -0.02085   -0.70852
  6 O     0.00582   -0.00986    0.66465
  7 Rh    0.01470   -0.02989   -0.05111
  8 Rh    0.06082    0.01401    0.16930
  9 O    -1.00661    0.00335    0.00594
 10 O     1.02433    0.00475    0.07158
 11 O     0.02605   -0.04994   -0.30478
 12 O    -0.03935   -0.07973    0.26302
 13 Rh    0.08108   -0.31067    0.04763
 14 Rh   -0.04164    0.26610   -0.03193
 15 O    -0.09857   -0.04868   -0.04596
 16 O     0.01485   -0.07607   -0.05993
 17 O     0.00217    0.15558   -0.03652
 18 O    -0.01440    0.02050   -0.01484
 19 Rh    0.22321   -0.13929    0.05291
 20 Rh   -0.17576   -0.12693   -0.08337
 21 O     0.10088    0.12905    0.04976
 22 O     0.05520   -0.17711   -0.03793
 23 O    -0.06175    0.12574   -0.07475
 24 O    -0.00173   -0.00281    1.21303
 25 Rh    0.00954   -0.01698   -0.94873
 26 Rh   -0.00652   -0.00086    1.08230
 27 O    -1.23485    0.01510   -0.63165
 28 O     1.23189    0.01529   -0.63315
 29 O    -0.01624    0.00111   -0.64180
 30 O     0.00734   -0.00131    0.74268
 31 Rh    0.02106    0.02337   -0.02921
 32 Rh    0.05060   -0.00480    0.18059
 33 O    -1.03091    0.02450   -0.02202
 34 O     1.05069    0.01622    0.03710
 35 O     0.00594    0.02065   -0.29115
 36 O     0.05159    0.14804    0.07914
 37 Rh    0.03418    0.11463    0.08870
 38 Rh    0.01662   -0.04693   -0.14601
 39 O    -0.03849    0.07878    0.05937
 40 O    -0.02428    0.26878   -0.11118
 41 O    -0.02154   -0.04363    0.03994
 42 O     0.00866    0.14473   -0.08587
 43 Rh    0.03035   -0.02049    0.04896
 44 Rh   -0.09462    0.22474   -0.56746
 45 O     0.07524   -0.19292    0.19816
 46 O    -0.01252    0.07061    0.25881
 47 O     0.04925   -0.11407    0.08254
 48 O    -0.00155    0.01915    1.19099
 49 Rh    0.00953    0.02145   -0.94695
 50 Rh   -0.00563   -0.00097    1.09922
 51 O    -1.23473   -0.01487   -0.63112
 52 O     1.23196   -0.01492   -0.63267
 53 O    -0.01953   -0.01930   -0.70948
 54 O     0.00591    0.02047    0.66453
 55 Rh    0.01547   -0.01925   -0.01271
 56 Rh    0.06312    0.09278    0.37948
 57 O    -1.04199   -0.00316    0.00795
 58 O     1.05921    0.00033    0.06457
 59 O     0.02785    0.09444   -0.26293
 60 O    -0.00957   -0.16418   -0.13353
 61 Rh   -0.04805   -0.00601   -0.07234
 62 Rh   -0.01486   -0.23030   -0.14179
 63 O     0.00477    0.06055   -0.00849
 64 O    -0.03994   -0.07837   -0.00698
 65 O     0.00527   -0.06062    0.04416
 66 O    -0.03300   -0.12334   -0.10905
 67 Rh   -0.12720    0.04590   -0.03682
 68 Rh   -0.13361    0.10332    0.13191
 69 O     0.07498    0.13625   -0.07871
 70 O     0.02596   -0.12776    0.07585
 71 O    -0.01333   -0.03493    0.18916
 72 N     0.09491    0.48242    0.69045
 73 O     0.03774   -0.00072   -0.04596
 74 N    -0.16682   -0.56447   -0.43818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.905711    3.642965   25.423400    ( 0.0000,  0.0000,  0.0000)
  73 O      3.309740    4.799589   23.009669    ( 0.0000,  0.0000,  0.0000)
  74 N      3.077771    4.487529   26.104394    ( 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  07:17:05  -3.03   +inf  -461.545682    36     1      
iter:   2  07:20:39  -1.93  -2.13  -487.294981    33     1      
iter:   3  07:24:11  -2.23  -1.43  -462.581338    3      1      
iter:   4  07:27:44  -2.81  -1.97  -460.916141    4      1      
iter:   5  07:31:19  -3.51  -2.79  -460.900593    3      1      
iter:   6  07:34:54  -3.70  -2.82  -460.863456    3      1      
iter:   7  07:38:29  -4.13  -3.28  -460.859080    3      1      
iter:   8  07:42:02  -4.74  -3.22  -460.858296    3      1      
iter:   9  07:45:38  -4.57  -3.26  -460.860133    3      1      
iter:  10  07:49:12  -4.90  -2.98  -460.849892    2      1      
iter:  11  07:52:48  -5.11  -3.81  -460.848918    3      1      
iter:  12  07:56:16  -4.73  -3.72  -460.846857    3      1      
iter:  13  07:59:42  -5.51  -3.95  -460.846609    2      1      
iter:  14  08:03:18  -5.38  -3.90  -460.846767    3      1      
iter:  15  08:06:54  -5.84  -4.03  -460.846616    2      1      
iter:  16  08:10:32  -6.07  -3.95  -460.846513    2      1      
iter:  17  08:13:55  -6.26  -4.02  -460.846786    3      1      
iter:  18  08:17:26  -6.52  -4.08  -460.846767    2      1      
iter:  19  08:20:58  -6.39  -4.20  -460.846348    3      1      
iter:  20  08:24:30  -6.16  -4.02  -460.846458    3      1      
iter:  21  08:28:01  -6.35  -4.26  -460.846400    2      1      
iter:  22  08:31:32  -7.08  -4.24  -460.846274    2      1      
iter:  23  08:35:04  -7.24  -4.24  -460.846401    2      1      
iter:  24  08:38:35  -7.23  -4.18  -460.846496    2      1      
iter:  25  08:41:57  -7.41  -4.51  -460.846405    2      1      

Converged after 25 iterations.

Dipole moment: (-93.878013, -51.905835, -0.362445) |e|*Ang

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

Kinetic:        +98.225717
Potential:     -257.190504
External:        +0.000000
XC:            -324.263520
Entropy (-ST):   -1.853861
Local:          +23.308832
--------------------------
Free energy:   -461.773336
Extrapolated:  -460.846405

Fermi level: -6.68269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74780    0.14606
  0   331     -6.71960    0.13138
  0   332     -6.67499    0.10683
  0   333     -6.63599    0.08563

  1   330     -6.75332    0.29759
  1   331     -6.74705    0.29136
  1   332     -6.72812    0.27185
  1   333     -6.58451    0.12112



Forces in eV/Ang:
  0 O    -0.00205   -0.02456    1.18758
  1 Rh    0.00933    0.01055   -0.96573
  2 Rh   -0.00595    0.00052    1.09707
  3 O    -1.20625    0.00089   -0.63012
  4 O     1.20333    0.00072   -0.63168
  5 O    -0.02088   -0.02088   -0.70853
  6 O     0.00564   -0.00986    0.66787
  7 Rh    0.01474   -0.02993   -0.04913
  8 Rh    0.06075    0.01409    0.17069
  9 O    -1.00717    0.00336    0.00677
 10 O     1.02490    0.00477    0.07249
 11 O     0.02642   -0.04993   -0.30436
 12 O    -0.03952   -0.07993    0.26306
 13 Rh    0.08081   -0.31079    0.04758
 14 Rh   -0.04163    0.26629   -0.03063
 15 O    -0.09873   -0.04868   -0.04604
 16 O     0.01495   -0.07606   -0.05991
 17 O     0.00209    0.15513   -0.03836
 18 O    -0.01417    0.02022   -0.01497
 19 Rh    0.22337   -0.13858    0.06752
 20 Rh   -0.17517   -0.12865   -0.08171
 21 O     0.09894    0.12920    0.06058
 22 O     0.05725   -0.17687   -0.02712
 23 O    -0.06204    0.12532   -0.06937
 24 O    -0.00173   -0.00279    1.21068
 25 Rh    0.00950   -0.01695   -0.95152
 26 Rh   -0.00653   -0.00086    1.07967
 27 O    -1.23464    0.01510   -0.63527
 28 O     1.23170    0.01530   -0.63677
 29 O    -0.01640    0.00107   -0.64175
 30 O     0.00710   -0.00130    0.74588
 31 Rh    0.02117    0.02343   -0.02726
 32 Rh    0.05074   -0.00466    0.18187
 33 O    -1.03155    0.02448   -0.02124
 34 O     1.05127    0.01620    0.03794
 35 O     0.00623    0.02067   -0.29076
 36 O     0.05158    0.14825    0.07936
 37 Rh    0.03493    0.11556    0.08932
 38 Rh    0.01656   -0.04695   -0.14419
 39 O    -0.03845    0.07903    0.05941
 40 O    -0.02450    0.26881   -0.11108
 41 O    -0.02480   -0.04523    0.04048
 42 O     0.00858    0.14501   -0.08634
 43 Rh    0.02752   -0.01982    0.05726
 44 Rh   -0.08502    0.23736   -0.53628
 45 O     0.07269   -0.19191    0.20253
 46 O    -0.00655    0.07812    0.26693
 47 O     0.04738   -0.11312    0.08822
 48 O    -0.00157    0.01915    1.18861
 49 Rh    0.00948    0.02140   -0.94980
 50 Rh   -0.00564   -0.00101    1.09653
 51 O    -1.23453   -0.01487   -0.63473
 52 O     1.23178   -0.01492   -0.63629
 53 O    -0.01965   -0.01930   -0.70944
 54 O     0.00571    0.02044    0.66776
 55 Rh    0.01558   -0.01929   -0.01073
 56 Rh    0.06307    0.09260    0.38057
 57 O    -1.04261   -0.00316    0.00869
 58 O     1.05978    0.00033    0.06537
 59 O     0.02822    0.09444   -0.26261
 60 O    -0.00966   -0.16433   -0.13345
 61 Rh   -0.04739   -0.00662   -0.07206
 62 Rh   -0.01481   -0.23054   -0.14049
 63 O     0.00448    0.06039   -0.00864
 64 O    -0.03978   -0.07831   -0.00726
 65 O     0.00546   -0.05949    0.04372
 66 O    -0.03273   -0.12309   -0.10899
 67 Rh   -0.12988    0.04369   -0.02422
 68 Rh   -0.13337    0.09924    0.13687
 69 O     0.07766    0.14250   -0.07877
 70 O     0.02725   -0.12879    0.07982
 71 O    -0.01345   -0.03544    0.19626
 72 N    -0.15657   -0.85190   -0.46531
 73 O     0.00388   -0.02932   -0.07506
 74 N     0.11405    0.83371    0.67724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.902429    3.645849   25.426196    ( 0.0000,  0.0000,  0.0000)
  73 O      3.316684    4.806317   23.008766    ( 0.0000,  0.0000,  0.0000)
  74 N      3.078396    4.485425   26.110974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:49:45  -3.41   +inf  -461.089753    3      1      
iter:   2  08:53:20  -2.47  -2.37  -472.380650    2      1      
iter:   3  08:56:57  -2.72  -1.55  -460.898590    3      1      
iter:   4  09:00:34  -3.72  -2.84  -460.858036    2      1      
iter:   5  09:04:10  -4.02  -3.21  -460.849145    3      1      
iter:   6  09:07:45  -4.74  -3.60  -460.848652    3      1      
iter:   7  09:11:21  -5.17  -3.64  -460.847374    2      1      
iter:   8  09:14:57  -5.61  -4.00  -460.846404    2      1      
iter:   9  09:18:22  -5.90  -3.89  -460.846955    2      1      
iter:  10  09:22:09  -6.26  -4.06  -460.846257    2      1      
iter:  11  09:25:57  -6.02  -4.12  -460.846176    2      1      
iter:  12  09:29:47  -6.39  -4.06  -460.846133    2      1      
iter:  13  09:33:36  -6.42  -4.09  -460.845794    2      1      
iter:  14  09:37:25  -6.37  -4.34  -460.846040    2      1      
iter:  15  09:41:12  -6.75  -4.45  -460.845834    2      1      
iter:  16  09:44:58  -7.19  -4.69  -460.845849    2      1      
iter:  17  09:48:33  -7.67  -4.80  -460.845874    2      1      

Converged after 17 iterations.

Dipole moment: (-93.879049, -51.906055, -0.364833) |e|*Ang

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

Kinetic:        +98.521538
Potential:     -257.446835
External:        +0.000000
XC:            -324.303081
Entropy (-ST):   -1.853661
Local:          +23.309334
--------------------------
Free energy:   -461.772705
Extrapolated:  -460.845874

Fermi level: -6.68538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75037    0.14600
  0   331     -6.72289    0.13171
  0   332     -6.67799    0.10700
  0   333     -6.63855    0.08556

  1   330     -6.75579    0.29737
  1   331     -6.74983    0.29145
  1   332     -6.73068    0.27171
  1   333     -6.58746    0.12136



Forces in eV/Ang:
  0 O    -0.00204   -0.02452    1.19059
  1 Rh    0.00942    0.01061   -0.96251
  2 Rh   -0.00592    0.00060    1.09796
  3 O    -1.20625    0.00090   -0.62659
  4 O     1.20332    0.00073   -0.62819
  5 O    -0.02079   -0.02082   -0.70928
  6 O     0.00590   -0.00980    0.66449
  7 Rh    0.01460   -0.02995   -0.05249
  8 Rh    0.06047    0.01413    0.16926
  9 O    -1.00657    0.00336    0.00604
 10 O     1.02439    0.00478    0.07165
 11 O     0.02620   -0.04986   -0.30518
 12 O    -0.03922   -0.08018    0.26279
 13 Rh    0.08062   -0.31092    0.04889
 14 Rh   -0.04172    0.26623   -0.03134
 15 O    -0.09880   -0.04869   -0.04546
 16 O     0.01490   -0.07609   -0.05956
 17 O     0.00214    0.15543   -0.03700
 18 O    -0.01422    0.02050   -0.01435
 19 Rh    0.22421   -0.13901    0.05364
 20 Rh   -0.17406   -0.13146   -0.08499
 21 O     0.09987    0.12964    0.04986
 22 O     0.05597   -0.17649   -0.03874
 23 O    -0.06180    0.12520   -0.07576
 24 O    -0.00170   -0.00273    1.21375
 25 Rh    0.00953   -0.01682   -0.94832
 26 Rh   -0.00649   -0.00087    1.08060
 27 O    -1.23462    0.01510   -0.63169
 28 O     1.23169    0.01531   -0.63325
 29 O    -0.01633    0.00101   -0.64242
 30 O     0.00738   -0.00132    0.74240
 31 Rh    0.02116    0.02352   -0.03068
 32 Rh    0.05075   -0.00447    0.18027
 33 O    -1.03099    0.02448   -0.02179
 34 O     1.05066    0.01618    0.03724
 35 O     0.00597    0.02070   -0.29168
 36 O     0.05169    0.14874    0.07926
 37 Rh    0.03667    0.11459    0.08884
 38 Rh    0.01634   -0.04700   -0.14527
 39 O    -0.03874    0.07918    0.06049
 40 O    -0.02440    0.26857   -0.11080
 41 O    -0.02770   -0.04578    0.04225
 42 O     0.00919    0.14529   -0.08508
 43 Rh    0.02613   -0.02049    0.04439
 44 Rh   -0.08564    0.23869   -0.58109
 45 O     0.07039   -0.19437    0.19760
 46 O    -0.00075    0.08693    0.27407
 47 O     0.05145   -0.11344    0.08087
 48 O    -0.00156    0.01907    1.19162
 49 Rh    0.00951    0.02123   -0.94661
 50 Rh   -0.00562   -0.00108    1.09744
 51 O    -1.23454   -0.01487   -0.63117
 52 O     1.23179   -0.01493   -0.63279
 53 O    -0.01958   -0.01933   -0.70993
 54 O     0.00598    0.02042    0.66438
 55 Rh    0.01559   -0.01938   -0.01411
 56 Rh    0.06281    0.09243    0.37886
 57 O    -1.04211   -0.00316    0.00808
 58 O     1.05922    0.00033    0.06461
 59 O     0.02801    0.09439   -0.26344
 60 O    -0.00935   -0.16509   -0.13323
 61 Rh   -0.04590   -0.00553   -0.07114
 62 Rh   -0.01496   -0.23062   -0.14099
 63 O     0.00406    0.06040   -0.00787
 64 O    -0.03960   -0.07789   -0.00697
 65 O     0.00548   -0.05935    0.04612
 66 O    -0.03268   -0.12284   -0.10864
 67 Rh   -0.13194    0.04424   -0.03681
 68 Rh   -0.13206    0.09713    0.12835
 69 O     0.08498    0.15475   -0.10007
 70 O     0.02520   -0.13001    0.07132
 71 O    -0.01318   -0.03547    0.18888
 72 N    -0.17042   -0.90454   -0.50915
 73 O    -0.02907   -0.05377   -0.03572
 74 N     0.10930    0.87255    0.72034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.898462    3.649945   25.426311    ( 0.0000,  0.0000,  0.0000)
  73 O      3.324243    4.813319   23.007396    ( 0.0000,  0.0000,  0.0000)
  74 N      3.079824    4.483683   26.119596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:36  -3.30   +inf  -460.852576    3      1      
iter:   2  10:34:19  -3.99  -3.29  -460.856422    3      1      
iter:   3  10:38:05  -4.41  -2.97  -460.847562    3      1      
iter:   4  10:41:51  -4.84  -3.86  -460.847458    2      1      
iter:   5  10:45:37  -5.20  -3.45  -460.847208    2      1      
iter:   6  10:49:20  -5.24  -4.26  -460.846342    3      1      
iter:   7  10:52:55  -5.43  -3.72  -460.846655    2      1      
iter:   8  10:56:31  -5.85  -4.07  -460.846618    2      1      
iter:   9  11:00:17  -6.11  -3.84  -460.846817    2      1      
iter:  10  11:04:05  -6.42  -4.43  -460.847056    2      1      
iter:  11  11:07:53  -6.54  -4.49  -460.846902    2      1      
iter:  12  11:11:30  -7.05  -4.72  -460.846893    2      1      
iter:  13  11:15:19  -7.17  -4.81  -460.846818    2      1      
iter:  14  11:19:07  -7.30  -4.81  -460.847084    2      1      
iter:  15  11:22:47  -7.31  -4.29  -460.846813    2      1      
iter:  16  11:26:21  -7.48  -4.77  -460.846860    2      1      

Converged after 16 iterations.

Dipole moment: (-93.880175, -51.906916, -0.362588) |e|*Ang

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

Kinetic:        +98.296966
Potential:     -257.268098
External:        +0.000000
XC:            -324.257347
Entropy (-ST):   -1.853818
Local:          +23.308528
--------------------------
Free energy:   -461.773769
Extrapolated:  -460.846860

Fermi level: -6.68285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74795    0.14605
  0   331     -6.72011    0.13157
  0   332     -6.67551    0.10703
  0   333     -6.63612    0.08561

  1   330     -6.75340    0.29751
  1   331     -6.74713    0.29128
  1   332     -6.72810    0.27166
  1   333     -6.58492    0.12135



Forces in eV/Ang:
  0 O    -0.00206   -0.02464    1.19005
  1 Rh    0.00945    0.01059   -0.96013
  2 Rh   -0.00595    0.00037    1.10204
  3 O    -1.20676    0.00089   -0.62636
  4 O     1.20383    0.00073   -0.62794
  5 O    -0.02080   -0.02094   -0.70941
  6 O     0.00567   -0.00984    0.66695
  7 Rh    0.01444   -0.03009   -0.04893
  8 Rh    0.06026    0.01371    0.17179
  9 O    -1.00684    0.00337    0.00677
 10 O     1.02476    0.00478    0.07243
 11 O     0.02627   -0.05004   -0.30365
 12 O    -0.03889   -0.08105    0.26263
 13 Rh    0.08024   -0.31112    0.04949
 14 Rh   -0.04170    0.26571   -0.03043
 15 O    -0.09862   -0.04871   -0.04502
 16 O     0.01463   -0.07610   -0.05879
 17 O     0.00196    0.15614   -0.03647
 18 O    -0.01383    0.02082   -0.01566
 19 Rh    0.22495   -0.13907    0.05731
 20 Rh   -0.17307   -0.13650   -0.08241
 21 O     0.09973    0.12997    0.05235
 22 O     0.05604   -0.17592   -0.03678
 23 O    -0.06190    0.12476   -0.07312
 24 O    -0.00169   -0.00266    1.21310
 25 Rh    0.00949   -0.01709   -0.94587
 26 Rh   -0.00651   -0.00081    1.08462
 27 O    -1.23510    0.01506   -0.63153
 28 O     1.23219    0.01527   -0.63309
 29 O    -0.01640    0.00098   -0.64238
 30 O     0.00709   -0.00127    0.74503
 31 Rh    0.02116    0.02325   -0.02716
 32 Rh    0.05084   -0.00414    0.18253
 33 O    -1.03130    0.02445   -0.02118
 34 O     1.05093    0.01613    0.03790
 35 O     0.00607    0.02079   -0.29014
 36 O     0.05190    0.14923    0.07937
 37 Rh    0.03819    0.11457    0.08942
 38 Rh    0.01618   -0.04694   -0.14438
 39 O    -0.03819    0.07937    0.06061
 40 O    -0.02520    0.26839   -0.11028
 41 O    -0.03211   -0.04752    0.04192
 42 O     0.00923    0.14544   -0.08687
 43 Rh    0.02266   -0.02115    0.04640
 44 Rh   -0.07658    0.24742   -0.61739
 45 O     0.07182   -0.19612    0.19787
 46 O     0.00287    0.09539    0.28220
 47 O     0.05065   -0.11297    0.08380
 48 O    -0.00158    0.01911    1.19112
 49 Rh    0.00948    0.02154   -0.94422
 50 Rh   -0.00565   -0.00093    1.10157
 51 O    -1.23504   -0.01483   -0.63099
 52 O     1.23232   -0.01489   -0.63261
 53 O    -0.01958   -0.01925   -0.70989
 54 O     0.00577    0.02041    0.66676
 55 Rh    0.01560   -0.01901   -0.01059
 56 Rh    0.06259    0.09258    0.38093
 57 O    -1.04244   -0.00315    0.00866
 58 O     1.05951    0.00035    0.06521
 59 O     0.02809    0.09455   -0.26205
 60 O    -0.00898   -0.16514   -0.13303
 61 Rh   -0.04463   -0.00515   -0.07053
 62 Rh   -0.01493   -0.23030   -0.14003
 63 O     0.00429    0.06037   -0.00806
 64 O    -0.03999   -0.07757   -0.00731
 65 O     0.00542   -0.05907    0.04813
 66 O    -0.03221   -0.12273   -0.10984
 67 Rh   -0.13604    0.04424   -0.03257
 68 Rh   -0.13113    0.09514    0.12968
 69 O     0.09510    0.16732   -0.11046
 70 O     0.02176   -0.12963    0.06968
 71 O    -0.01346   -0.03554    0.19023
 72 N    -0.14828   -0.72544   -0.30570
 73 O    -0.02562   -0.03877    0.02455
 74 N     0.06015    0.68111    0.54340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.894433    3.654419   25.427228    ( 0.0000,  0.0000,  0.0000)
  73 O      3.331701    4.820074   23.006327    ( 0.0000,  0.0000,  0.0000)
  74 N      3.081070    4.481572   26.127762    ( 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  12:01:29  -3.30   +inf  -460.969563    3      1      
iter:   2  12:05:16  -2.75  -2.52  -466.614527    3      1      
iter:   3  12:09:03  -3.07  -1.68  -460.895405    3      1      
iter:   4  12:12:52  -3.62  -2.79  -460.850255    3      1      
iter:   5  12:16:39  -4.44  -3.57  -460.848886    3      1      
iter:   6  12:20:28  -4.73  -3.49  -460.848258    2      1      
iter:   7  12:24:16  -5.16  -3.96  -460.847250    2      1      
iter:   8  12:28:04  -5.52  -4.15  -460.846918    2      1      
iter:   9  12:31:51  -6.00  -4.17  -460.846987    2      1      
iter:  10  12:35:37  -6.04  -4.27  -460.846765    2      1      
iter:  11  12:39:25  -6.32  -4.37  -460.846698    2      1      
iter:  12  12:43:11  -6.55  -4.64  -460.847140    2      1      
iter:  13  12:46:59  -7.09  -4.10  -460.846807    2      1      
iter:  14  12:50:47  -7.30  -4.77  -460.846732    2      1      
iter:  15  12:54:32  -7.19  -4.61  -460.846852    2      1      
iter:  16  12:58:17  -7.63  -4.64  -460.846855    2      1      

Converged after 16 iterations.

Dipole moment: (-93.880400, -51.907659, -0.360905) |e|*Ang

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

Kinetic:        +98.184662
Potential:     -257.169456
External:        +0.000000
XC:            -324.242679
Entropy (-ST):   -1.853783
Local:          +23.307509
--------------------------
Free energy:   -461.773746
Extrapolated:  -460.846855

Fermi level: -6.68278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74771    0.14597
  0   331     -6.72045    0.13179
  0   332     -6.67581    0.10724
  0   333     -6.63585    0.08551

  1   330     -6.75300    0.29719
  1   331     -6.74734    0.29156
  1   332     -6.72790    0.27153
  1   333     -6.58531    0.12175



Forces in eV/Ang:
  0 O    -0.00205   -0.02470    1.18873
  1 Rh    0.00956    0.01069   -0.96391
  2 Rh   -0.00596    0.00041    1.09864
  3 O    -1.20585    0.00090   -0.62709
  4 O     1.20290    0.00074   -0.62865
  5 O    -0.02076   -0.02088   -0.70936
  6 O     0.00622   -0.00992    0.66587
  7 Rh    0.01435   -0.03009   -0.05239
  8 Rh    0.05993    0.01369    0.16883
  9 O    -1.00634    0.00338    0.00572
 10 O     1.02433    0.00480    0.07132
 11 O     0.02607   -0.04995   -0.30479
 12 O    -0.03859   -0.08089    0.26221
 13 Rh    0.08002   -0.31119    0.04788
 14 Rh   -0.04183    0.26585   -0.03244
 15 O    -0.09887   -0.04872   -0.04574
 16 O     0.01476   -0.07613   -0.06005
 17 O     0.00207    0.15652   -0.03998
 18 O    -0.01396    0.02130   -0.01414
 19 Rh    0.22595   -0.13912    0.05269
 20 Rh   -0.17169   -0.13902   -0.08027
 21 O     0.10048    0.13049    0.05104
 22 O     0.05483   -0.17539   -0.03946
 23 O    -0.06163    0.12540   -0.06890
 24 O    -0.00167   -0.00262    1.21175
 25 Rh    0.00952   -0.01709   -0.94972
 26 Rh   -0.00651   -0.00087    1.08117
 27 O    -1.23416    0.01506   -0.63225
 28 O     1.23126    0.01528   -0.63380
 29 O    -0.01635    0.00092   -0.64229
 30 O     0.00766   -0.00130    0.74390
 31 Rh    0.02122    0.02329   -0.03066
 32 Rh    0.05083   -0.00400    0.17948
 33 O    -1.03083    0.02444   -0.02202
 34 O     1.05040    0.01611    0.03694
 35 O     0.00576    0.02081   -0.29137
 36 O     0.05172    0.14954    0.07879
 37 Rh    0.04001    0.11425    0.08708
 38 Rh    0.01595   -0.04700   -0.14628
 39 O    -0.03868    0.07970    0.06102
 40 O    -0.02491    0.26834   -0.11124
 41 O    -0.03623   -0.04826    0.04315
 42 O     0.00994    0.14582   -0.08482
 43 Rh    0.02136   -0.02173    0.04411
 44 Rh   -0.07678    0.24997   -0.64888
 45 O     0.06831   -0.19927    0.20327
 46 O     0.00993    0.10510    0.29937
 47 O     0.05636   -0.11359    0.08837
 48 O    -0.00157    0.01914    1.18980
 49 Rh    0.00951    0.02146   -0.94807
 50 Rh   -0.00566   -0.00092    1.09818
 51 O    -1.23411   -0.01483   -0.63172
 52 O     1.23141   -0.01490   -0.63334
 53 O    -0.01956   -0.01926   -0.70962
 54 O     0.00630    0.02052    0.66568
 55 Rh    0.01569   -0.01908   -0.01403
 56 Rh    0.06228    0.09247    0.37762
 57 O    -1.04205   -0.00315    0.00775
 58 O     1.05904    0.00036    0.06419
 59 O     0.02788    0.09449   -0.26317
 60 O    -0.00860   -0.16609   -0.13313
 61 Rh   -0.04314   -0.00482   -0.07169
 62 Rh   -0.01512   -0.23053   -0.14182
 63 O     0.00365    0.06023   -0.00816
 64 O    -0.03957   -0.07729   -0.00804
 65 O     0.00568   -0.05908    0.04611
 66 O    -0.03236   -0.12270   -0.10843
 67 Rh   -0.13801    0.04433   -0.03482
 68 Rh   -0.12984    0.09295    0.12848
 69 O     0.10290    0.18192   -0.12201
 70 O     0.01978   -0.13090    0.07166
 71 O    -0.01288   -0.03612    0.19390
 72 N    -0.11970   -0.66996   -0.29478
 73 O    -0.05079   -0.03516    0.07699
 74 N     0.11592    0.64322    0.51436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.890560    3.659314   25.427538    ( 0.0000,  0.0000,  0.0000)
  73 O      3.338884    4.826531   23.005388    ( 0.0000,  0.0000,  0.0000)
  74 N      3.082968    4.479520   26.136142    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:35  -3.27   +inf  -461.029946    2      1      
iter:   2  13:41:24  -2.49  -2.40  -470.759156    3      1      
iter:   3  13:45:13  -2.81  -1.58  -460.969418    3      1      
iter:   4  13:49:03  -3.49  -2.55  -460.856999    3      1      
iter:   5  13:52:53  -4.17  -3.29  -460.851675    2      1      
iter:   6  13:56:42  -4.64  -3.48  -460.850010    3      1      
iter:   7  14:00:28  -4.82  -3.68  -460.847288    3      1      
iter:   8  14:04:14  -5.54  -3.83  -460.848066    2      1      
iter:   9  14:08:02  -5.99  -3.79  -460.847555    2      1      
iter:  10  14:11:48  -5.99  -4.12  -460.847235    2      1      
iter:  11  14:15:35  -5.99  -4.25  -460.847346    2      1      
iter:  12  14:19:23  -6.32  -4.22  -460.847282    2      1      
iter:  13  14:23:10  -6.57  -4.17  -460.846647    2      1      
iter:  14  14:26:59  -6.67  -4.17  -460.847158    2      1      
iter:  15  14:30:47  -7.19  -4.50  -460.847023    2      1      
iter:  16  14:34:35  -7.48  -4.56  -460.847027    2      1      

Converged after 16 iterations.

Dipole moment: (-93.881654, -51.908340, -0.360178) |e|*Ang

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

Kinetic:        +98.067364
Potential:     -257.077352
External:        +0.000000
XC:            -324.215495
Entropy (-ST):   -1.853849
Local:          +23.305379
--------------------------
Free energy:   -461.773952
Extrapolated:  -460.847027

Fermi level: -6.68163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74660    0.14599
  0   331     -6.71878    0.13151
  0   332     -6.67463    0.10722
  0   333     -6.63477    0.08555

  1   330     -6.75192    0.29726
  1   331     -6.74613    0.29150
  1   332     -6.72672    0.27149
  1   333     -6.58422    0.12181



Forces in eV/Ang:
  0 O    -0.00205   -0.02464    1.18755
  1 Rh    0.00961    0.01079   -0.96128
  2 Rh   -0.00597    0.00050    1.10083
  3 O    -1.20734    0.00092   -0.62579
  4 O     1.20439    0.00076   -0.62740
  5 O    -0.02078   -0.02089   -0.70985
  6 O     0.00588   -0.00989    0.66691
  7 Rh    0.01423   -0.03002   -0.04979
  8 Rh    0.05973    0.01382    0.17159
  9 O    -1.00637    0.00341    0.00632
 10 O     1.02444    0.00484    0.07189
 11 O     0.02633   -0.04987   -0.30358
 12 O    -0.03849   -0.08139    0.26255
 13 Rh    0.07971   -0.31119    0.04936
 14 Rh   -0.04186    0.26599   -0.03210
 15 O    -0.09890   -0.04869   -0.04571
 16 O     0.01472   -0.07611   -0.06003
 17 O     0.00178    0.15732   -0.04079
 18 O    -0.01374    0.02146   -0.01430
 19 Rh    0.22664   -0.13900    0.05375
 20 Rh   -0.17067   -0.14195   -0.07723
 21 O     0.09928    0.13091    0.05365
 22 O     0.05580   -0.17481   -0.03695
 23 O    -0.06181    0.12530   -0.06824
 24 O    -0.00165   -0.00259    1.21067
 25 Rh    0.00950   -0.01704   -0.94707
 26 Rh   -0.00650   -0.00092    1.08338
 27 O    -1.23565    0.01503   -0.63089
 28 O     1.23277    0.01526   -0.63250
 29 O    -0.01644    0.00085   -0.64264
 30 O     0.00724   -0.00132    0.74490
 31 Rh    0.02121    0.02342   -0.02788
 32 Rh    0.05091   -0.00389    0.18203
 33 O    -1.03096    0.02442   -0.02147
 34 O     1.05048    0.01607    0.03745
 35 O     0.00596    0.02077   -0.29010
 36 O     0.05213    0.14998    0.07937
 37 Rh    0.04166    0.11423    0.08810
 38 Rh    0.01572   -0.04713   -0.14619
 39 O    -0.03858    0.07997    0.06097
 40 O    -0.02535    0.26826   -0.11132
 41 O    -0.03949   -0.04935    0.04480
 42 O     0.01023    0.14619   -0.08509
 43 Rh    0.01876   -0.02155    0.04351
 44 Rh   -0.07105    0.25617   -0.66077
 45 O     0.06779   -0.20065    0.20165
 46 O     0.01452    0.11373    0.30679
 47 O     0.05665   -0.11331    0.08796
 48 O    -0.00158    0.01907    1.18859
 49 Rh    0.00950    0.02132   -0.94545
 50 Rh   -0.00567   -0.00096    1.10036
 51 O    -1.23562   -0.01482   -0.63039
 52 O     1.23293   -0.01490   -0.63207
 53 O    -0.01959   -0.01926   -0.70993
 54 O     0.00597    0.02051    0.66673
 55 Rh    0.01571   -0.01931   -0.01127
 56 Rh    0.06208    0.09232    0.38002
 57 O    -1.04219   -0.00317    0.00822
 58 O     1.05913    0.00033    0.06462
 59 O     0.02817    0.09450   -0.26213
 60 O    -0.00846   -0.16646   -0.13251
 61 Rh   -0.04179   -0.00469   -0.07000
 62 Rh   -0.01516   -0.23070   -0.14115
 63 O     0.00358    0.06005   -0.00829
 64 O    -0.03977   -0.07710   -0.00858
 65 O     0.00546   -0.05903    0.04701
 66 O    -0.03199   -0.12266   -0.10868
 67 Rh   -0.14131    0.04334   -0.03316
 68 Rh   -0.12881    0.08971    0.13049
 69 O     0.11101    0.19295   -0.13644
 70 O     0.01789   -0.13248    0.06819
 71 O    -0.01285   -0.03644    0.19505
 72 N    -0.12105   -0.57033   -0.20936
 73 O    -0.07182   -0.04106    0.11656
 74 N     0.11749    0.47757    0.46827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.886696    3.664545   25.427436    ( 0.0000,  0.0000,  0.0000)
  73 O      3.346492    4.833350   23.004319    ( 0.0000,  0.0000,  0.0000)
  74 N      3.084930    4.478011   26.144530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:07:03  -3.27   +inf  -460.856856    3      1      
iter:   2  15:10:50  -3.47  -2.95  -461.613128    3      1      
iter:   3  15:14:36  -3.76  -2.13  -460.853415    3      1      
iter:   4  15:18:24  -4.43  -3.26  -460.848713    3      1      
iter:   5  15:22:10  -4.85  -3.67  -460.846950    2      1      
iter:   6  15:25:56  -5.20  -3.98  -460.846794    2      1      
iter:   7  15:29:43  -5.40  -4.11  -460.846488    2      1      
iter:   8  15:33:29  -6.04  -3.82  -460.846791    2      1      
iter:   9  15:37:17  -5.85  -4.28  -460.847153    2      1      
iter:  10  15:41:04  -5.96  -3.96  -460.846786    2      1      
iter:  11  15:44:33  -6.31  -4.18  -460.846658    2      1      
iter:  12  15:48:00  -6.47  -4.21  -460.846899    2      1      
iter:  13  15:51:28  -6.82  -4.58  -460.846808    2      1      
iter:  14  15:54:54  -6.75  -4.70  -460.846774    2      1      
iter:  15  15:58:21  -7.13  -4.68  -460.846984    2      1      
iter:  16  16:01:46  -7.24  -4.42  -460.846866    2      1      
iter:  17  16:05:12  -7.33  -4.30  -460.846785    2      1      
iter:  18  16:08:37  -7.70  -4.73  -460.846797    2      1      

Converged after 18 iterations.

Dipole moment: (-93.882891, -51.908991, -0.359786) |e|*Ang

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

Kinetic:        +97.909241
Potential:     -256.956308
External:        +0.000000
XC:            -324.177448
Entropy (-ST):   -1.854031
Local:          +23.304733
--------------------------
Free energy:   -461.773812
Extrapolated:  -460.846797

Fermi level: -6.68144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74643    0.14600
  0   331     -6.71857    0.13151
  0   332     -6.67456    0.10729
  0   333     -6.63455    0.08553

  1   330     -6.75179    0.29732
  1   331     -6.74599    0.29155
  1   332     -6.72645    0.27141
  1   333     -6.58426    0.12201



Forces in eV/Ang:
  0 O    -0.00208   -0.02467    1.18925
  1 Rh    0.00966    0.01065   -0.96231
  2 Rh   -0.00596    0.00043    1.09945
  3 O    -1.20654    0.00086   -0.62635
  4 O     1.20359    0.00070   -0.62794
  5 O    -0.02072   -0.02094   -0.70901
  6 O     0.00586   -0.00982    0.66511
  7 Rh    0.01414   -0.03035   -0.05062
  8 Rh    0.05950    0.01360    0.17075
  9 O    -1.00648    0.00332    0.00632
 10 O     1.02464    0.00475    0.07194
 11 O     0.02641   -0.05002   -0.30393
 12 O    -0.03839   -0.08194    0.26245
 13 Rh    0.07940   -0.31163    0.04993
 14 Rh   -0.04190    0.26554   -0.03126
 15 O    -0.09898   -0.04883   -0.04548
 16 O     0.01466   -0.07622   -0.05961
 17 O     0.00211    0.15704   -0.03965
 18 O    -0.01348    0.02149   -0.01449
 19 Rh    0.22740   -0.13919    0.05545
 20 Rh   -0.16969   -0.14570   -0.07707
 21 O     0.09965    0.13116    0.05388
 22 O     0.05521   -0.17448   -0.03785
 23 O    -0.06191    0.12457   -0.07021
 24 O    -0.00166   -0.00246    1.21243
 25 Rh    0.00948   -0.01697   -0.94810
 26 Rh   -0.00649   -0.00078    1.08208
 27 O    -1.23481    0.01509   -0.63148
 28 O     1.23196    0.01532   -0.63308
 29 O    -0.01641    0.00089   -0.64171
 30 O     0.00721   -0.00122    0.74301
 31 Rh    0.02127    0.02347   -0.02890
 32 Rh    0.05100   -0.00339    0.18094
 33 O    -1.03111    0.02447   -0.02150
 34 O     1.05058    0.01610    0.03743
 35 O     0.00600    0.02101   -0.29063
 36 O     0.05205    0.15062    0.07952
 37 Rh    0.04330    0.11410    0.08824
 38 Rh    0.01556   -0.04685   -0.14522
 39 O    -0.03849    0.08024    0.06148
 40 O    -0.02564    0.26812   -0.11107
 41 O    -0.04386   -0.05058    0.04442
 42 O     0.01050    0.14651   -0.08545
 43 Rh    0.01598   -0.02231    0.04312
 44 Rh   -0.06533    0.26273   -0.68505
 45 O     0.06742   -0.20296    0.20409
 46 O     0.01939    0.12216    0.31772
 47 O     0.05744   -0.11284    0.08654
 48 O    -0.00161    0.01899    1.19041
 49 Rh    0.00948    0.02140   -0.94652
 50 Rh   -0.00567   -0.00105    1.09910
 51 O    -1.23480   -0.01481   -0.63092
 52 O     1.23214   -0.01490   -0.63259
 53 O    -0.01952   -0.01929   -0.70885
 54 O     0.00596    0.02037    0.66488
 55 Rh    0.01578   -0.01905   -0.01222
 56 Rh    0.06185    0.09207    0.37883
 57 O    -1.04236   -0.00314    0.00820
 58 O     1.05924    0.00037    0.06460
 59 O     0.02823    0.09448   -0.26249
 60 O    -0.00825   -0.16694   -0.13215
 61 Rh   -0.04048   -0.00413   -0.06947
 62 Rh   -0.01521   -0.23067   -0.14037
 63 O     0.00334    0.06006   -0.00824
 64 O    -0.03968   -0.07669   -0.00863
 65 O     0.00582   -0.05815    0.04947
 66 O    -0.03162   -0.12231   -0.10870
 67 Rh   -0.14503    0.04356   -0.03124
 68 Rh   -0.12776    0.08692    0.12897
 69 O     0.12024    0.20679   -0.14705
 70 O     0.01564   -0.13269    0.06848
 71 O    -0.01300   -0.03633    0.19221
 72 N    -0.08729   -0.39967   -0.04905
 73 O    -0.10303   -0.08758    0.15277
 74 N     0.06254    0.28159    0.29343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887123    3.662710   25.425855    ( 0.0000,  0.0000,  0.0000)
  73 O      3.340176    4.826712   23.005340    ( 0.0000,  0.0000,  0.0000)
  74 N      3.085228    4.475072   26.143560    ( 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  16:49:43  -3.77   +inf  -460.869891    3      1      
iter:   2  16:52:51  -3.30  -2.82  -462.255321    3      1      
iter:   3  16:55:59  -3.55  -2.00  -460.871280    3      1      
iter:   4  16:59:08  -4.31  -2.92  -460.849241    3      1      
iter:   5  17:02:17  -5.06  -3.83  -460.848228    2      1      
iter:   6  17:05:26  -5.56  -4.11  -460.848109    2      1      
iter:   7  17:08:35  -5.72  -4.21  -460.847235    2      1      
iter:   8  17:11:44  -6.69  -4.20  -460.847564    2      1      
iter:   9  17:14:53  -6.69  -4.55  -460.847383    2      1      
iter:  10  17:18:02  -6.75  -4.31  -460.847394    2      1      
iter:  11  17:21:10  -7.04  -4.49  -460.847278    2      1      
iter:  12  17:24:19  -7.06  -4.34  -460.847496    2      1      
iter:  13  17:27:27  -7.32  -4.62  -460.847389    2      1      
iter:  14  17:30:35  -7.23  -4.81  -460.847417    2      1      
iter:  15  17:33:44  -7.64  -4.85  -460.847489    2      1      

Converged after 15 iterations.

Dipole moment: (-93.882343, -51.908321, -0.361363) |e|*Ang

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

Kinetic:        +97.971494
Potential:     -257.008762
External:        +0.000000
XC:            -324.189437
Entropy (-ST):   -1.853846
Local:          +23.306139
--------------------------
Free energy:   -461.774412
Extrapolated:  -460.847489

Fermi level: -6.68223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74718    0.14598
  0   331     -6.71914    0.13139
  0   332     -6.67517    0.10719
  0   333     -6.63541    0.08556

  1   330     -6.75252    0.29726
  1   331     -6.74676    0.29153
  1   332     -6.72729    0.27146
  1   333     -6.58482    0.12181



Forces in eV/Ang:
  0 O    -0.00207   -0.02462    1.18981
  1 Rh    0.00960    0.01073   -0.96172
  2 Rh   -0.00596    0.00055    1.10089
  3 O    -1.20661    0.00091   -0.62646
  4 O     1.20366    0.00074   -0.62804
  5 O    -0.02070   -0.02086   -0.70905
  6 O     0.00586   -0.00981    0.66558
  7 Rh    0.01422   -0.03013   -0.05075
  8 Rh    0.05973    0.01393    0.17064
  9 O    -1.00648    0.00339    0.00619
 10 O     1.02455    0.00482    0.07178
 11 O     0.02634   -0.04980   -0.30423
 12 O    -0.03893   -0.08144    0.26217
 13 Rh    0.07967   -0.31129    0.04888
 14 Rh   -0.04188    0.26606   -0.03197
 15 O    -0.09894   -0.04873   -0.04593
 16 O     0.01470   -0.07613   -0.06011
 17 O     0.00210    0.15728   -0.03995
 18 O    -0.01342    0.02160   -0.01447
 19 Rh    0.22666   -0.13909    0.05206
 20 Rh   -0.17087   -0.14352   -0.08486
 21 O     0.10013    0.13063    0.05218
 22 O     0.05512   -0.17508   -0.03792
 23 O    -0.06243    0.12456   -0.07407
 24 O    -0.00167   -0.00257    1.21298
 25 Rh    0.00949   -0.01692   -0.94747
 26 Rh   -0.00650   -0.00087    1.08352
 27 O    -1.23491    0.01509   -0.63153
 28 O     1.23204    0.01532   -0.63311
 29 O    -0.01639    0.00087   -0.64185
 30 O     0.00721   -0.00129    0.74353
 31 Rh    0.02124    0.02359   -0.02889
 32 Rh    0.05093   -0.00382    0.18105
 33 O    -1.03106    0.02447   -0.02160
 34 O     1.05058    0.01613    0.03736
 35 O     0.00603    0.02083   -0.29087
 36 O     0.05202    0.15018    0.07918
 37 Rh    0.04158    0.11496    0.08828
 38 Rh    0.01564   -0.04702   -0.14570
 39 O    -0.03850    0.08005    0.06094
 40 O    -0.02542    0.26831   -0.11128
 41 O    -0.04021   -0.05043    0.04351
 42 O     0.00976    0.14605   -0.08528
 43 Rh    0.01574   -0.02129    0.04037
 44 Rh   -0.05507    0.26918   -0.65376
 45 O     0.06979   -0.19970    0.20035
 46 O     0.01440    0.11367    0.30205
 47 O     0.04890   -0.11175    0.08255
 48 O    -0.00160    0.01904    1.19089
 49 Rh    0.00949    0.02126   -0.94589
 50 Rh   -0.00566   -0.00108    1.10046
 51 O    -1.23489   -0.01486   -0.63101
 52 O     1.23221   -0.01495   -0.63266
 53 O    -0.01950   -0.01932   -0.70913
 54 O     0.00596    0.02042    0.66539
 55 Rh    0.01573   -0.01937   -0.01229
 56 Rh    0.06207    0.09211    0.37891
 57 O    -1.04228   -0.00321    0.00810
 58 O     1.05921    0.00030    0.06454
 59 O     0.02816    0.09438   -0.26273
 60 O    -0.00889   -0.16636   -0.13266
 61 Rh   -0.04192   -0.00501   -0.07106
 62 Rh   -0.01516   -0.23085   -0.14120
 63 O     0.00335    0.06000   -0.00841
 64 O    -0.03951   -0.07714   -0.00858
 65 O     0.00565   -0.05854    0.04804
 66 O    -0.03165   -0.12281   -0.10875
 67 Rh   -0.14448    0.04246   -0.03298
 68 Rh   -0.12909    0.08767    0.12908
 69 O     0.10988    0.19073   -0.13133
 70 O     0.02032   -0.13259    0.07058
 71 O    -0.01370   -0.03664    0.18993
 72 N    -0.11813   -0.44964   -0.08970
 73 O    -0.06748   -0.04403    0.10219
 74 N     0.05904    0.34239    0.37208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884408    3.671255   25.421691    ( 0.0000,  0.0000,  0.0000)
  73 O      3.350468    4.834490   23.002538    ( 0.0000,  0.0000,  0.0000)
  74 N      3.086076    4.479967   26.149856    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:38:42  -3.14   +inf  -460.853245    3      1      
iter:   2  18:41:52  -3.88  -3.32  -460.881556    3      1      
iter:   3  18:44:59  -4.24  -2.74  -460.866475    3      1      
iter:   4  18:48:07  -4.69  -2.92  -460.847430    3      1      
iter:   5  18:51:14  -4.98  -3.75  -460.845844    3      1      
iter:   6  18:54:22  -5.17  -3.60  -460.845370    3      1      
iter:   7  18:57:29  -5.04  -3.80  -460.844482    3      1      
iter:   8  19:00:38  -5.17  -3.49  -460.845077    2      1      
iter:   9  19:03:47  -5.54  -3.83  -460.844700    3      1      
iter:  10  19:06:55  -5.80  -3.84  -460.844648    2      1      
iter:  11  19:10:04  -6.37  -4.16  -460.844507    2      1      
iter:  12  19:13:12  -6.25  -4.14  -460.844974    3      1      
iter:  13  19:16:21  -6.81  -4.14  -460.844724    2      1      
iter:  14  19:19:29  -6.36  -4.34  -460.844667    2      1      
iter:  15  19:22:37  -6.68  -4.42  -460.844840    2      1      
iter:  16  19:25:45  -6.96  -4.14  -460.844815    2      1      
iter:  17  19:28:53  -6.93  -4.34  -460.844526    2      1      
iter:  18  19:32:01  -7.07  -4.75  -460.844601    2      1      
iter:  19  19:35:10  -6.80  -4.88  -460.844579    2      1      
iter:  20  19:38:17  -7.75  -4.90  -460.844532    2      1      

Converged after 20 iterations.

Dipole moment: (-93.883375, -51.909265, -0.356450) |e|*Ang

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

Kinetic:        +97.448199
Potential:     -256.599363
External:        +0.000000
XC:            -324.067961
Entropy (-ST):   -1.854171
Local:          +23.301679
--------------------------
Free energy:   -461.771617
Extrapolated:  -460.844532

Fermi level: -6.67777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74284    0.14604
  0   331     -6.71403    0.13103
  0   332     -6.67069    0.10718
  0   333     -6.63101    0.08559

  1   330     -6.74825    0.29744
  1   331     -6.74240    0.29163
  1   332     -6.72285    0.27147
  1   333     -6.58056    0.12198



Forces in eV/Ang:
  0 O    -0.00210   -0.02471    1.19062
  1 Rh    0.00967    0.01077   -0.96072
  2 Rh   -0.00597    0.00045    1.10215
  3 O    -1.20655    0.00090   -0.62586
  4 O     1.20360    0.00074   -0.62745
  5 O    -0.02073   -0.02095   -0.70966
  6 O     0.00567   -0.00982    0.66593
  7 Rh    0.01413   -0.03019   -0.04993
  8 Rh    0.05942    0.01367    0.17126
  9 O    -1.00684    0.00338    0.00635
 10 O     1.02503    0.00482    0.07199
 11 O     0.02664   -0.04995   -0.30386
 12 O    -0.03883   -0.08220    0.26243
 13 Rh    0.07920   -0.31149    0.05079
 14 Rh   -0.04188    0.26572   -0.02992
 15 O    -0.09888   -0.04875   -0.04480
 16 O     0.01451   -0.07614   -0.05895
 17 O     0.00207    0.15721   -0.03826
 18 O    -0.01314    0.02152   -0.01476
 19 Rh    0.22760   -0.13897    0.05327
 20 Rh   -0.16928   -0.14792   -0.08624
 21 O     0.09976    0.13107    0.05197
 22 O     0.05524   -0.17446   -0.03908
 23 O    -0.06214    0.12393   -0.07471
 24 O    -0.00166   -0.00250    1.21374
 25 Rh    0.00946   -0.01706   -0.94649
 26 Rh   -0.00649   -0.00087    1.08475
 27 O    -1.23482    0.01506   -0.63097
 28 O     1.23198    0.01529   -0.63257
 29 O    -0.01649    0.00081   -0.64228
 30 O     0.00695   -0.00128    0.74390
 31 Rh    0.02132    0.02340   -0.02818
 32 Rh    0.05109   -0.00354    0.18149
 33 O    -1.03150    0.02443   -0.02146
 34 O     1.05094    0.01606    0.03751
 35 O     0.00624    0.02090   -0.29054
 36 O     0.05209    0.15078    0.07976
 37 Rh    0.04414    0.11470    0.08909
 38 Rh    0.01541   -0.04710   -0.14376
 39 O    -0.03840    0.08033    0.06232
 40 O    -0.02586    0.26801   -0.11042
 41 O    -0.04513   -0.05103    0.04412
 42 O     0.01019    0.14630   -0.08564
 43 Rh    0.01289   -0.02128    0.03790
 44 Rh   -0.05739    0.26562   -0.72099
 45 O     0.06929   -0.20278    0.19597
 46 O     0.02073    0.12594    0.31242
 47 O     0.05236   -0.11173    0.08214
 48 O    -0.00162    0.01906    1.19172
 49 Rh    0.00947    0.02136   -0.94492
 50 Rh   -0.00568   -0.00099    1.10174
 51 O    -1.23482   -0.01482   -0.63046
 52 O     1.23217   -0.01491   -0.63213
 53 O    -0.01954   -0.01926   -0.70946
 54 O     0.00575    0.02041    0.66573
 55 Rh    0.01585   -0.01916   -0.01151
 56 Rh    0.06178    0.09221    0.37926
 57 O    -1.04274   -0.00317    0.00820
 58 O     1.05958    0.00035    0.06464
 59 O     0.02848    0.09453   -0.26244
 60 O    -0.00865   -0.16678   -0.13199
 61 Rh   -0.03981   -0.00481   -0.06894
 62 Rh   -0.01517   -0.23062   -0.13911
 63 O     0.00329    0.05990   -0.00754
 64 O    -0.03974   -0.07664   -0.00819
 65 O     0.00568   -0.05769    0.05111
 66 O    -0.03120   -0.12224   -0.10895
 67 Rh   -0.14854    0.04196   -0.03340
 68 Rh   -0.12724    0.08612    0.12281
 69 O     0.12200    0.20796   -0.15440
 70 O     0.01775   -0.13574    0.06520
 71 O    -0.01359   -0.03656    0.18816
 72 N     0.01786    0.02773    0.36507
 73 O    -0.07999   -0.09349    0.18064
 74 N    -0.06507   -0.18818   -0.12459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884582    3.675006   25.422020    ( 0.0000,  0.0000,  0.0000)
  73 O      3.353054    4.835558   23.002985    ( 0.0000,  0.0000,  0.0000)
  74 N      3.085562    4.482034   26.149768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:23:34  -4.17   +inf  -460.892346    3      1      
iter:   2  20:26:42  -3.19  -2.73  -463.109493    2      1      
iter:   3  20:29:50  -3.48  -1.87  -460.851854    2      1      
iter:   4  20:32:57  -4.22  -3.27  -460.844997    3      1      
iter:   5  20:36:04  -4.88  -3.77  -460.845303    3      1      
iter:   6  20:39:11  -5.13  -3.70  -460.845157    2      1      
iter:   7  20:42:19  -5.71  -4.04  -460.844902    2      1      
iter:   8  20:45:27  -5.93  -4.17  -460.844605    2      1      
iter:   9  20:48:35  -5.89  -4.14  -460.844398    2      1      
iter:  10  20:51:43  -6.19  -4.30  -460.844228    2      1      
iter:  11  20:54:51  -6.59  -4.38  -460.843874    2      1      
iter:  12  20:57:59  -6.78  -3.94  -460.844233    2      1      
iter:  13  21:01:07  -7.38  -4.52  -460.844158    2      1      
iter:  14  21:04:15  -7.18  -4.77  -460.844012    2      1      
iter:  15  21:07:23  -7.55  -4.62  -460.844058    2      1      

Converged after 15 iterations.

Dipole moment: (-93.884020, -51.908735, -0.362489) |e|*Ang

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

Kinetic:        +97.687874
Potential:     -256.794244
External:        +0.000000
XC:            -324.116498
Entropy (-ST):   -1.854111
Local:          +23.305866
--------------------------
Free energy:   -461.771113
Extrapolated:  -460.844058

Fermi level: -6.68260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74766    0.14603
  0   331     -6.71872    0.13096
  0   332     -6.67550    0.10717
  0   333     -6.63585    0.08560

  1   330     -6.75309    0.29745
  1   331     -6.74720    0.29160
  1   332     -6.72767    0.27147
  1   333     -6.58541    0.12200



Forces in eV/Ang:
  0 O    -0.00210   -0.02464    1.19114
  1 Rh    0.00970    0.01079   -0.96118
  2 Rh   -0.00597    0.00055    1.10030
  3 O    -1.20672    0.00091   -0.62647
  4 O     1.20377    0.00075   -0.62808
  5 O    -0.02071   -0.02093   -0.71004
  6 O     0.00559   -0.00978    0.66506
  7 Rh    0.01409   -0.03018   -0.05039
  8 Rh    0.05937    0.01380    0.17140
  9 O    -1.00677    0.00339    0.00648
 10 O     1.02498    0.00483    0.07209
 11 O     0.02671   -0.04991   -0.30493
 12 O    -0.03875   -0.08244    0.26178
 13 Rh    0.07913   -0.31153    0.04954
 14 Rh   -0.04190    0.26585   -0.03075
 15 O    -0.09904   -0.04875   -0.04517
 16 O     0.01461   -0.07615   -0.05926
 17 O     0.00208    0.15715   -0.03924
 18 O    -0.01316    0.02147   -0.01530
 19 Rh    0.22782   -0.13877    0.05482
 20 Rh   -0.16885   -0.14724   -0.08486
 21 O     0.09902    0.13110    0.05461
 22 O     0.05579   -0.17442   -0.03682
 23 O    -0.06217    0.12383   -0.07682
 24 O    -0.00165   -0.00250    1.21432
 25 Rh    0.00946   -0.01694   -0.94696
 26 Rh   -0.00648   -0.00088    1.08296
 27 O    -1.23499    0.01505   -0.63153
 28 O     1.23215    0.01529   -0.63316
 29 O    -0.01648    0.00079   -0.64264
 30 O     0.00686   -0.00131    0.74293
 31 Rh    0.02132    0.02358   -0.02867
 32 Rh    0.05113   -0.00353    0.18154
 33 O    -1.03143    0.02441   -0.02133
 34 O     1.05086    0.01603    0.03758
 35 O     0.00626    0.02089   -0.29162
 36 O     0.05220    0.15082    0.07943
 37 Rh    0.04477    0.11503    0.08801
 38 Rh    0.01534   -0.04711   -0.14461
 39 O    -0.03860    0.08042    0.06197
 40 O    -0.02579    0.26795   -0.11072
 41 O    -0.04636   -0.05105    0.04459
 42 O     0.01051    0.14653   -0.08618
 43 Rh    0.01247   -0.02141    0.03831
 44 Rh   -0.05605    0.26832   -0.70090
 45 O     0.06821   -0.20490    0.19670
 46 O     0.02281    0.12835    0.31737
 47 O     0.05422   -0.11176    0.07937
 48 O    -0.00163    0.01899    1.19222
 49 Rh    0.00947    0.02122   -0.94541
 50 Rh   -0.00567   -0.00108    1.09990
 51 O    -1.23498   -0.01483   -0.63102
 52 O     1.23234   -0.01492   -0.63273
 53 O    -0.01952   -0.01928   -0.70984
 54 O     0.00568    0.02039    0.66487
 55 Rh    0.01585   -0.01935   -0.01200
 56 Rh    0.06172    0.09209    0.37931
 57 O    -1.04269   -0.00316    0.00832
 58 O     1.05951    0.00036    0.06470
 59 O     0.02855    0.09450   -0.26354
 60 O    -0.00855   -0.16664   -0.13265
 61 Rh   -0.03927   -0.00510   -0.06970
 62 Rh   -0.01522   -0.23076   -0.13979
 63 O     0.00306    0.05983   -0.00776
 64 O    -0.03966   -0.07656   -0.00842
 65 O     0.00577   -0.05766    0.05064
 66 O    -0.03113   -0.12228   -0.10952
 67 Rh   -0.14905    0.04170   -0.03242
 68 Rh   -0.12689    0.08472    0.12458
 69 O     0.12304    0.21205   -0.15698
 70 O     0.01845   -0.13729    0.06783
 71 O    -0.01332   -0.03647    0.18707
 72 N    -0.01625   -0.12088    0.19736
 73 O    -0.08182   -0.10783    0.14788
 74 N    -0.01190   -0.02257    0.02716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.883912    3.678538   25.420641    ( 0.0000,  0.0000,  0.0000)
  73 O      3.355674    4.836581   23.003656    ( 0.0000,  0.0000,  0.0000)
  74 N      3.085941    4.483597   26.151830    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:51:49  -3.99   +inf  -461.009559    3      1      
iter:   2  21:54:57  -2.66  -2.46  -468.692364    3      1      
iter:   3  21:58:04  -2.87  -1.62  -460.891319    3      1      
iter:   4  22:01:12  -3.92  -2.82  -460.853396    3      1      
iter:   5  22:04:20  -4.20  -3.25  -460.847985    3      1      
iter:   6  22:07:28  -4.83  -3.35  -460.845428    3      1      
iter:   7  22:10:36  -5.49  -3.85  -460.844115    2      1      
iter:   8  22:13:44  -5.80  -4.07  -460.843228    2      1      
iter:   9  22:16:52  -6.41  -3.98  -460.843568    2      1      
iter:  10  22:20:00  -6.79  -4.23  -460.843394    2      1      
iter:  11  22:23:07  -6.23  -4.12  -460.843949    3      1      
iter:  12  22:26:15  -6.37  -3.77  -460.842993    2      1      
iter:  13  22:29:23  -6.60  -4.38  -460.843176    2      1      
iter:  14  22:32:31  -7.03  -4.63  -460.843042    2      1      
iter:  15  22:35:39  -7.28  -4.74  -460.843122    2      1      
iter:  16  22:38:47  -7.41  -4.73  -460.843079    2      1      

Converged after 16 iterations.

Dipole moment: (-93.884138, -51.909825, -0.356871) |e|*Ang

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

Kinetic:        +97.352176
Potential:     -256.509752
External:        +0.000000
XC:            -324.061346
Entropy (-ST):   -1.854155
Local:          +23.302921
--------------------------
Free energy:   -461.770156
Extrapolated:  -460.843079

Fermi level: -6.67885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74383    0.14600
  0   331     -6.71548    0.13124
  0   332     -6.67200    0.10731
  0   333     -6.63198    0.08554

  1   330     -6.74921    0.29733
  1   331     -6.74345    0.29161
  1   332     -6.72384    0.27138
  1   333     -6.58191    0.12222



Forces in eV/Ang:
  0 O    -0.00210   -0.02476    1.18952
  1 Rh    0.00973    0.01077   -0.96252
  2 Rh   -0.00597    0.00032    1.09852
  3 O    -1.20653    0.00091   -0.62665
  4 O     1.20357    0.00075   -0.62824
  5 O    -0.02068   -0.02098   -0.70919
  6 O     0.00596   -0.00992    0.66525
  7 Rh    0.01403   -0.03024   -0.05118
  8 Rh    0.05924    0.01345    0.17082
  9 O    -1.00644    0.00338    0.00623
 10 O     1.02468    0.00482    0.07181
 11 O     0.02644   -0.05005   -0.30440
 12 O    -0.03872   -0.08218    0.26184
 13 Rh    0.07906   -0.31158    0.04936
 14 Rh   -0.04196    0.26566   -0.03156
 15 O    -0.09898   -0.04875   -0.04535
 16 O     0.01453   -0.07615   -0.05960
 17 O     0.00201    0.15699   -0.04055
 18 O    -0.01320    0.02143   -0.01486
 19 Rh    0.22809   -0.13897    0.05456
 20 Rh   -0.16833   -0.14706   -0.08017
 21 O     0.09934    0.13125    0.05345
 22 O     0.05539   -0.17428   -0.03826
 23 O    -0.06194    0.12457   -0.06908
 24 O    -0.00164   -0.00248    1.21257
 25 Rh    0.00947   -0.01723   -0.94830
 26 Rh   -0.00648   -0.00085    1.08105
 27 O    -1.23478    0.01500   -0.63182
 28 O     1.23195    0.01524   -0.63343
 29 O    -0.01647    0.00079   -0.64183
 30 O     0.00725   -0.00128    0.74331
 31 Rh    0.02133    0.02324   -0.02940
 32 Rh    0.05111   -0.00345    0.18111
 33 O    -1.03114    0.02442   -0.02148
 34 O     1.05054    0.01603    0.03740
 35 O     0.00606    0.02094   -0.29106
 36 O     0.05214    0.15088    0.07913
 37 Rh    0.04538    0.11418    0.08756
 38 Rh    0.01525   -0.04703   -0.14524
 39 O    -0.03855    0.08047    0.06215
 40 O    -0.02587    0.26786   -0.11104
 41 O    -0.04743   -0.05122    0.04470
 42 O     0.01062    0.14660   -0.08540
 43 Rh    0.01159   -0.02193    0.04039
 44 Rh   -0.05453    0.26931   -0.68900
 45 O     0.06796   -0.20712    0.20007
 46 O     0.02442    0.12990    0.32410
 47 O     0.05503   -0.11225    0.08781
 48 O    -0.00162    0.01910    1.19062
 49 Rh    0.00948    0.02154   -0.94676
 50 Rh   -0.00567   -0.00087    1.09812
 51 O    -1.23479   -0.01477   -0.63130
 52 O     1.23215   -0.01486   -0.63299
 53 O    -0.01949   -0.01921   -0.70894
 54 O     0.00605    0.02052    0.66503
 55 Rh    0.01587   -0.01894   -0.01271
 56 Rh    0.06158    0.09235    0.37868
 57 O    -1.04242   -0.00315    0.00816
 58 O     1.05921    0.00037    0.06452
 59 O     0.02827    0.09461   -0.26298
 60 O    -0.00848   -0.16707   -0.13247
 61 Rh   -0.03878   -0.00415   -0.07005
 62 Rh   -0.01528   -0.23069   -0.14069
 63 O     0.00307    0.05980   -0.00776
 64 O    -0.03970   -0.07644   -0.00869
 65 O     0.00568   -0.05745    0.04955
 66 O    -0.03118   -0.12216   -0.10911
 67 Rh   -0.15016    0.04233   -0.03133
 68 Rh   -0.12648    0.08389    0.12821
 69 O     0.12424    0.21558   -0.15699
 70 O     0.01914   -0.13818    0.07235
 71 O    -0.01316   -0.03674    0.19341
 72 N     0.00943   -0.02162    0.27850
 73 O    -0.08099   -0.12015    0.14120
 74 N    -0.03427   -0.11967   -0.05990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.883783    3.679603   25.422780    ( 0.0000,  0.0000,  0.0000)
  73 O      3.355212    4.834946   23.005700    ( 0.0000,  0.0000,  0.0000)
  74 N      3.085705    4.482462   26.151825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:07:34  -4.24   +inf  -460.863097    3      1      
iter:   2  23:10:42  -3.37  -2.83  -462.159854    3      1      
iter:   3  23:13:52  -3.60  -2.01  -460.861085    3      1      
iter:   4  23:17:00  -4.29  -3.02  -460.847767    3      1      
iter:   5  23:20:08  -4.97  -3.45  -460.844919    2      1      
iter:   6  23:23:17  -5.61  -3.95  -460.845207    2      1      
iter:   7  23:26:24  -5.55  -3.83  -460.843539    3      1      
iter:   8  23:29:32  -5.66  -4.29  -460.843932    3      1      
iter:   9  23:32:40  -5.77  -3.99  -460.843871    3      1      
iter:  10  23:35:47  -5.95  -4.14  -460.843723    2      1      
iter:  11  23:38:55  -6.47  -4.10  -460.843533    2      1      
iter:  12  23:42:03  -7.05  -4.36  -460.843528    1      1      
iter:  13  23:45:09  -7.24  -4.52  -460.843547    2      1      
iter:  14  23:48:14  -7.30  -4.62  -460.843498    2      1      
iter:  15  23:51:20  -7.27  -4.79  -460.843524    2      1      
iter:  16  23:54:27  -7.58  -4.71  -460.843569    2      1      

Converged after 16 iterations.

Dipole moment: (-93.883672, -51.908440, -0.366774) |e|*Ang

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

Kinetic:        +97.791621
Potential:     -256.871925
External:        +0.000000
XC:            -324.146507
Entropy (-ST):   -1.854241
Local:          +23.310363
--------------------------
Free energy:   -461.770690
Extrapolated:  -460.843569

Fermi level: -6.68769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75262    0.14597
  0   331     -6.72504    0.13162
  0   332     -6.68096    0.10737
  0   333     -6.64070    0.08548

  1   330     -6.75799    0.29727
  1   331     -6.75237    0.29168
  1   332     -6.73266    0.27137
  1   333     -6.59083    0.12230



Forces in eV/Ang:
  0 O    -0.00210   -0.02460    1.18983
  1 Rh    0.00975    0.01087   -0.96490
  2 Rh   -0.00598    0.00057    1.09833
  3 O    -1.20615    0.00093   -0.62704
  4 O     1.20318    0.00077   -0.62861
  5 O    -0.02063   -0.02090   -0.70869
  6 O     0.00593   -0.00975    0.66361
  7 Rh    0.01404   -0.03008   -0.05229
  8 Rh    0.05921    0.01378    0.16900
  9 O    -1.00651    0.00341    0.00557
 10 O     1.02475    0.00485    0.07117
 11 O     0.02653   -0.04991   -0.30479
 12 O    -0.03870   -0.08141    0.26247
 13 Rh    0.07911   -0.31136    0.04943
 14 Rh   -0.04199    0.26572   -0.03184
 15 O    -0.09916   -0.04874   -0.04593
 16 O     0.01472   -0.07613   -0.06037
 17 O     0.00221    0.15707   -0.04141
 18 O    -0.01312    0.02180   -0.01380
 19 Rh    0.22823   -0.13888    0.05168
 20 Rh   -0.16845   -0.14609   -0.08490
 21 O     0.10028    0.13115    0.05284
 22 O     0.05443   -0.17437   -0.03904
 23 O    -0.06221    0.12385   -0.07693
 24 O    -0.00166   -0.00254    1.21296
 25 Rh    0.00949   -0.01705   -0.95073
 26 Rh   -0.00649   -0.00094    1.08092
 27 O    -1.23439    0.01506   -0.63208
 28 O     1.23155    0.01530   -0.63368
 29 O    -0.01641    0.00077   -0.64143
 30 O     0.00723   -0.00134    0.74146
 31 Rh    0.02134    0.02333   -0.03059
 32 Rh    0.05105   -0.00366    0.17911
 33 O    -1.03121    0.02443   -0.02221
 34 O     1.05062    0.01605    0.03669
 35 O     0.00613    0.02085   -0.29156
 36 O     0.05203    0.15065    0.07960
 37 Rh    0.04518    0.11366    0.08806
 38 Rh    0.01523   -0.04716   -0.14569
 39 O    -0.03872    0.08040    0.06171
 40 O    -0.02564    0.26785   -0.11181
 41 O    -0.04780   -0.05140    0.04525
 42 O     0.01054    0.14635   -0.08478
 43 Rh    0.01129   -0.02311    0.03865
 44 Rh   -0.05123    0.27282   -0.64444
 45 O     0.07078   -0.20879    0.20058
 46 O     0.02152    0.12729    0.32288
 47 O     0.05409   -0.11190    0.07963
 48 O    -0.00163    0.01899    1.19088
 49 Rh    0.00950    0.02127   -0.94916
 50 Rh   -0.00568   -0.00102    1.09787
 51 O    -1.23439   -0.01486   -0.63162
 52 O     1.23175   -0.01495   -0.63329
 53 O    -0.01945   -0.01924   -0.70849
 54 O     0.00601    0.02040    0.66346
 55 Rh    0.01589   -0.01918   -0.01393
 56 Rh    0.06156    0.09217    0.37691
 57 O    -1.04247   -0.00319    0.00745
 58 O     1.05927    0.00033    0.06382
 59 O     0.02837    0.09453   -0.26331
 60 O    -0.00847   -0.16752   -0.13186
 61 Rh   -0.03899   -0.00379   -0.06999
 62 Rh   -0.01531   -0.23055   -0.14096
 63 O     0.00296    0.05982   -0.00824
 64 O    -0.03953   -0.07648   -0.00922
 65 O     0.00585   -0.05770    0.04815
 66 O    -0.03114   -0.12237   -0.10800
 67 Rh   -0.15044    0.04347   -0.03302
 68 Rh   -0.12660    0.08419    0.12573
 69 O     0.12410    0.21414   -0.15156
 70 O     0.01860   -0.13778    0.07553
 71 O    -0.01339   -0.03635    0.18670
 72 N    -0.06205   -0.32292    0.00443
 73 O    -0.09028   -0.11466    0.07478
 74 N     0.03928    0.18911    0.20044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882944    3.682899   25.423685    ( 0.0000,  0.0000,  0.0000)
  73 O      3.354736    4.831965   23.008561    ( 0.0000,  0.0000,  0.0000)
  74 N      3.087162    4.481330   26.152666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:26  -3.82   +inf  -461.098218    2      1      
iter:   2  00:13:34  -2.37  -2.33  -474.491105    3      1      
iter:   3  00:16:41  -2.68  -1.53  -461.052097    3      1      
iter:   4  00:19:49  -3.25  -2.44  -460.857984    3      1      
iter:   5  00:22:57  -3.97  -3.19  -460.850097    3      1      
iter:   6  00:26:05  -4.51  -3.33  -460.848894    2      1      
iter:   7  00:29:13  -4.58  -3.38  -460.842698    3      1      
iter:   8  00:32:20  -5.42  -3.95  -460.843955    2      1      
iter:   9  00:35:28  -5.97  -3.71  -460.843570    2      1      
iter:  10  00:38:36  -5.95  -3.96  -460.843160    3      1      
iter:  11  00:41:44  -5.82  -3.94  -460.842724    3      1      
iter:  12  00:44:52  -6.02  -4.01  -460.842311    2      1      
iter:  13  00:47:59  -6.49  -4.40  -460.842733    2      1      
iter:  14  00:51:05  -6.52  -4.11  -460.842262    2      1      
iter:  15  00:54:11  -6.68  -4.49  -460.842264    2      1      
iter:  16  00:57:17  -7.40  -4.63  -460.842241    2      1      

Converged after 16 iterations.

Dipole moment: (-93.883874, -51.908543, -0.369623) |e|*Ang

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

Kinetic:        +98.139854
Potential:     -257.157439
External:        +0.000000
XC:            -324.211303
Entropy (-ST):   -1.854402
Local:          +23.313848
--------------------------
Free energy:   -461.769442
Extrapolated:  -460.842241

Fermi level: -6.68905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75404    0.14600
  0   331     -6.72614    0.13148
  0   332     -6.68210    0.10725
  0   333     -6.64216    0.08552

  1   330     -6.75949    0.29740
  1   331     -6.75364    0.29159
  1   332     -6.73410    0.27144
  1   333     -6.59197    0.12209



Forces in eV/Ang:
  0 O    -0.00208   -0.02472    1.19219
  1 Rh    0.00974    0.01080   -0.96072
  2 Rh   -0.00597    0.00037    1.10175
  3 O    -1.20714    0.00091   -0.62521
  4 O     1.20418    0.00075   -0.62681
  5 O    -0.02068   -0.02096   -0.71008
  6 O     0.00578   -0.00990    0.66415
  7 Rh    0.01406   -0.03011   -0.05168
  8 Rh    0.05927    0.01353    0.17047
  9 O    -1.00675    0.00340    0.00576
 10 O     1.02498    0.00483    0.07135
 11 O     0.02659   -0.05000   -0.30391
 12 O    -0.03866   -0.08153    0.26328
 13 Rh    0.07912   -0.31131    0.05248
 14 Rh   -0.04194    0.26556   -0.03034
 15 O    -0.09921   -0.04874   -0.04506
 16 O     0.01479   -0.07614   -0.05959
 17 O     0.00223    0.15693   -0.03798
 18 O    -0.01310    0.02135   -0.01380
 19 Rh    0.22804   -0.13875    0.05064
 20 Rh   -0.16856   -0.14235   -0.08758
 21 O     0.10000    0.13071    0.05014
 22 O     0.05491   -0.17478   -0.04151
 23 O    -0.06240    0.12306   -0.07943
 24 O    -0.00163   -0.00253    1.21523
 25 Rh    0.00948   -0.01716   -0.94650
 26 Rh   -0.00648   -0.00089    1.08426
 27 O    -1.23541    0.01498   -0.63037
 28 O     1.23257    0.01522   -0.63199
 29 O    -0.01647    0.00082   -0.64284
 30 O     0.00705   -0.00130    0.74220
 31 Rh    0.02135    0.02316   -0.02987
 32 Rh    0.05110   -0.00367    0.18070
 33 O    -1.03146    0.02436   -0.02201
 34 O     1.05087    0.01598    0.03689
 35 O     0.00617    0.02086   -0.29067
 36 O     0.05215    0.15050    0.08118
 37 Rh    0.04502    0.11283    0.09112
 38 Rh    0.01523   -0.04712   -0.14434
 39 O    -0.03872    0.08033    0.06236
 40 O    -0.02564    0.26782   -0.11124
 41 O    -0.04760   -0.05110    0.04636
 42 O     0.01047    0.14632   -0.08488
 43 Rh    0.01125   -0.02245    0.03683
 44 Rh   -0.04975    0.27633   -0.56278
 45 O     0.07152   -0.20865    0.19487
 46 O     0.02064    0.12641    0.31640
 47 O     0.05336   -0.11126    0.07598
 48 O    -0.00161    0.01911    1.19328
 49 Rh    0.00950    0.02144   -0.94493
 50 Rh   -0.00567   -0.00088    1.10134
 51 O    -1.23540   -0.01476   -0.62987
 52 O     1.23276   -0.01485   -0.63156
 53 O    -0.01950   -0.01922   -0.70999
 54 O     0.00587    0.02051    0.66396
 55 Rh    0.01589   -0.01899   -0.01322
 56 Rh    0.06161    0.09242    0.37854
 57 O    -1.04270   -0.00311    0.00766
 58 O     1.05950    0.00041    0.06404
 59 O     0.02842    0.09459   -0.26242
 60 O    -0.00844   -0.16692   -0.13128
 61 Rh   -0.03906   -0.00286   -0.06744
 62 Rh   -0.01526   -0.23043   -0.13945
 63 O     0.00302    0.05983   -0.00748
 64 O    -0.03962   -0.07652   -0.00854
 65 O     0.00583   -0.05783    0.05077
 66 O    -0.03113   -0.12231   -0.10812
 67 Rh   -0.15017    0.04278   -0.03409
 68 Rh   -0.12673    0.08251    0.12550
 69 O     0.11959    0.20894   -0.14901
 70 O     0.02212   -0.14119    0.07654
 71 O    -0.01351   -0.03605    0.18547
 72 N    -0.14340   -0.64359   -0.29229
 73 O    -0.08474   -0.10024   -0.02163
 74 N     0.10810    0.49211    0.46838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.879727    3.690495   25.422769    ( 0.0000,  0.0000,  0.0000)
  73 O      3.353884    4.825448   23.012676    ( 0.0000,  0.0000,  0.0000)
  74 N      3.091593    4.477983   26.155794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:18:37  -3.29   +inf  -460.859789    3      1      
iter:   2  01:21:45  -3.26  -2.81  -462.335949    2      1      
iter:   3  01:24:53  -3.58  -1.97  -460.850095    2      1      
iter:   4  01:28:02  -4.13  -3.13  -460.838122    2      1      
iter:   5  01:31:11  -4.68  -3.86  -460.839078    3      1      
iter:   6  01:34:18  -5.18  -3.80  -460.838923    2      1      
iter:   7  01:37:26  -5.07  -3.75  -460.837540    3      1      
iter:   8  01:40:33  -5.19  -4.04  -460.837959    3      1      
iter:   9  01:43:41  -5.47  -3.90  -460.837346    2      1      
iter:  10  01:46:49  -5.64  -4.00  -460.836538    3      1      
iter:  11  01:49:58  -5.77  -3.78  -460.837378    2      1      
iter:  12  01:53:06  -6.43  -4.09  -460.837278    2      1      
iter:  13  01:56:16  -6.46  -4.15  -460.836981    2      1      
iter:  14  01:59:24  -6.73  -4.38  -460.837159    2      1      
iter:  15  02:02:33  -6.92  -4.52  -460.836954    2      1      
iter:  16  02:05:41  -6.83  -4.24  -460.837199    2      1      
iter:  17  02:08:47  -6.66  -4.66  -460.837197    2      1      
iter:  18  02:11:53  -7.37  -4.77  -460.837269    2      1      
iter:  19  02:14:59  -7.67  -4.59  -460.837248    2      1      

Converged after 19 iterations.

Dipole moment: (-93.884290, -51.908604, -0.371496) |e|*Ang

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

Kinetic:        +98.390775
Potential:     -257.337324
External:        +0.000000
XC:            -324.281078
Entropy (-ST):   -1.854503
Local:          +23.317630
--------------------------
Free energy:   -461.764499
Extrapolated:  -460.837248

Fermi level: -6.69085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75591    0.14603
  0   331     -6.72803    0.13153
  0   332     -6.68383    0.10721
  0   333     -6.64403    0.08556

  1   330     -6.76136    0.29747
  1   331     -6.75514    0.29129
  1   332     -6.73596    0.27151
  1   333     -6.59359    0.12194



Forces in eV/Ang:
  0 O    -0.00211   -0.02461    1.18956
  1 Rh    0.00970    0.01073   -0.96250
  2 Rh   -0.00598    0.00048    1.09950
  3 O    -1.20661    0.00090   -0.62752
  4 O     1.20366    0.00074   -0.62910
  5 O    -0.02071   -0.02098   -0.70890
  6 O     0.00579   -0.00985    0.66661
  7 Rh    0.01403   -0.03012   -0.04936
  8 Rh    0.05932    0.01382    0.17152
  9 O    -1.00664    0.00337    0.00668
 10 O     1.02487    0.00481    0.07229
 11 O     0.02649   -0.04994   -0.30391
 12 O    -0.03861   -0.08127    0.26223
 13 Rh    0.07914   -0.31125    0.04960
 14 Rh   -0.04194    0.26597   -0.03072
 15 O    -0.09888   -0.04873   -0.04571
 16 O     0.01444   -0.07613   -0.05983
 17 O     0.00202    0.15622   -0.03988
 18 O    -0.01312    0.02127   -0.01517
 19 Rh    0.22792   -0.13876    0.05865
 20 Rh   -0.16874   -0.13556   -0.08012
 21 O     0.09999    0.13042    0.05556
 22 O     0.05495   -0.17500   -0.03615
 23 O    -0.06210    0.12441   -0.07478
 24 O    -0.00166   -0.00258    1.21267
 25 Rh    0.00945   -0.01703   -0.94831
 26 Rh   -0.00650   -0.00087    1.08211
 27 O    -1.23489    0.01503   -0.63262
 28 O     1.23205    0.01527   -0.63422
 29 O    -0.01647    0.00088   -0.64173
 30 O     0.00708   -0.00130    0.74461
 31 Rh    0.02130    0.02341   -0.02756
 32 Rh    0.05107   -0.00387    0.18186
 33 O    -1.03137    0.02445   -0.02112
 34 O     1.05080    0.01608    0.03780
 35 O     0.00610    0.02083   -0.29048
 36 O     0.05221    0.14993    0.08006
 37 Rh    0.04482    0.11362    0.08994
 38 Rh    0.01532   -0.04700   -0.14425
 39 O    -0.03855    0.08030    0.06118
 40 O    -0.02582    0.26779   -0.11148
 41 O    -0.04706   -0.04970    0.04409
 42 O     0.01050    0.14605   -0.08607
 43 Rh    0.01176   -0.02258    0.04749
 44 Rh   -0.04983    0.27157   -0.46083
 45 O     0.07483   -0.21354    0.19459
 46 O     0.01713    0.12125    0.31526
 47 O     0.05403   -0.11231    0.08101
 48 O    -0.00163    0.01903    1.19063
 49 Rh    0.00947    0.02136   -0.94672
 50 Rh   -0.00568   -0.00099    1.09906
 51 O    -1.23486   -0.01480   -0.63210
 52 O     1.23222   -0.01490   -0.63378
 53 O    -0.01952   -0.01920   -0.70904
 54 O     0.00589    0.02046    0.66644
 55 Rh    0.01583   -0.01919   -0.01093
 56 Rh    0.06163    0.09227    0.37991
 57 O    -1.04258   -0.00317    0.00861
 58 O     1.05940    0.00035    0.06500
 59 O     0.02833    0.09451   -0.26242
 60 O    -0.00840   -0.16630   -0.13284
 61 Rh   -0.03915   -0.00378   -0.06893
 62 Rh   -0.01522   -0.23077   -0.13994
 63 O     0.00343    0.05971   -0.00798
 64 O    -0.04003   -0.07664   -0.00869
 65 O     0.00566   -0.05815    0.04768
 66 O    -0.03116   -0.12253   -0.10943
 67 Rh   -0.14921    0.04375   -0.02757
 68 Rh   -0.12711    0.08327    0.13212
 69 O     0.11448    0.20335   -0.13855
 70 O     0.02514   -0.14397    0.08544
 71 O    -0.01333   -0.03605    0.18906
 72 N    -0.26853   -1.08919   -0.69577
 73 O    -0.06668   -0.09434   -0.12201
 74 N     0.18365    0.89151    0.83905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.871518    3.707596   25.417897    ( 0.0000,  0.0000,  0.0000)
  73 O      3.352433    4.811438   23.020276    ( 0.0000,  0.0000,  0.0000)
  74 N      3.102010    4.470046   26.163926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:34  -2.58   +inf  -460.846728    3      1      
iter:   2  02:33:42  -3.08  -2.86  -461.624526    3      1      
iter:   3  02:36:50  -3.36  -2.10  -460.914858    3      1      
iter:   4  02:40:01  -3.81  -2.63  -460.835319    3      1      
iter:   5  02:43:08  -4.22  -3.09  -460.826292    3      1      
iter:   6  02:46:17  -4.59  -3.64  -460.826358    2      1      
iter:   7  02:49:25  -4.87  -3.62  -460.825968    2      1      
iter:   8  02:52:34  -4.57  -3.74  -460.825537    3      1      
iter:   9  02:55:43  -4.68  -3.53  -460.822988    3      1      
iter:  10  02:58:52  -5.49  -3.71  -460.824244    2      1      
iter:  11  03:02:02  -5.56  -3.83  -460.824055    2      1      
iter:  12  03:05:11  -5.88  -3.93  -460.823576    2      1      
iter:  13  03:08:21  -6.21  -4.26  -460.823453    2      1      
iter:  14  03:11:30  -6.44  -4.07  -460.823452    2      1      
iter:  15  03:14:39  -6.47  -4.19  -460.823470    2      1      
iter:  16  03:17:48  -6.31  -4.29  -460.823588    2      1      
iter:  17  03:20:57  -6.98  -4.52  -460.823655    2      1      
iter:  18  03:24:05  -7.38  -4.54  -460.823625    2      1      
iter:  19  03:27:13  -7.52  -4.93  -460.823520    2      1      

Converged after 19 iterations.

Dipole moment: (-93.884990, -51.908895, -0.373127) |e|*Ang

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

Kinetic:        +98.730749
Potential:     -257.581281
External:        +0.000000
XC:            -324.368240
Entropy (-ST):   -1.855041
Local:          +23.322773
--------------------------
Free energy:   -461.751040
Extrapolated:  -460.823520

Fermi level: -6.69246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75763    0.14609
  0   331     -6.72987    0.13165
  0   332     -6.68518    0.10707
  0   333     -6.64567    0.08558

  1   330     -6.76309    0.29760
  1   331     -6.75670    0.29124
  1   332     -6.73776    0.27171
  1   333     -6.59491    0.12168



Forces in eV/Ang:
  0 O    -0.00209   -0.02456    1.18935
  1 Rh    0.00969    0.01066   -0.96373
  2 Rh   -0.00598    0.00048    1.09883
  3 O    -1.20667    0.00090   -0.62779
  4 O     1.20371    0.00074   -0.62937
  5 O    -0.02075   -0.02098   -0.70935
  6 O     0.00568   -0.00983    0.66612
  7 Rh    0.01410   -0.03000   -0.05037
  8 Rh    0.05942    0.01400    0.17033
  9 O    -1.00695    0.00335    0.00619
 10 O     1.02516    0.00478    0.07183
 11 O     0.02669   -0.04996   -0.30423
 12 O    -0.03885   -0.07995    0.26277
 13 Rh    0.07918   -0.31090    0.05072
 14 Rh   -0.04192    0.26606   -0.02960
 15 O    -0.09905   -0.04871   -0.04536
 16 O     0.01464   -0.07613   -0.05964
 17 O     0.00219    0.15499   -0.03808
 18 O    -0.01309    0.02037   -0.01542
 19 Rh    0.22754   -0.13843    0.06477
 20 Rh   -0.16891   -0.12458   -0.07889
 21 O     0.09960    0.12962    0.05663
 22 O     0.05560   -0.17570   -0.03475
 23 O    -0.06214    0.12432   -0.07277
 24 O    -0.00164   -0.00270    1.21244
 25 Rh    0.00944   -0.01699   -0.94957
 26 Rh   -0.00650   -0.00088    1.08138
 27 O    -1.23496    0.01504   -0.63290
 28 O     1.23212    0.01528   -0.63450
 29 O    -0.01653    0.00098   -0.64254
 30 O     0.00695   -0.00131    0.74418
 31 Rh    0.02136    0.02330   -0.02857
 32 Rh    0.05111   -0.00433    0.18100
 33 O    -1.03173    0.02448   -0.02167
 34 O     1.05115    0.01612    0.03727
 35 O     0.00627    0.02074   -0.29076
 36 O     0.05216    0.14915    0.08056
 37 Rh    0.04452    0.11191    0.09175
 38 Rh    0.01536   -0.04694   -0.14303
 39 O    -0.03885    0.08006    0.06130
 40 O    -0.02542    0.26759   -0.11165
 41 O    -0.04624   -0.04675    0.04271
 42 O     0.01042    0.14569   -0.08646
 43 Rh    0.01194   -0.02254    0.05549
 44 Rh   -0.04881    0.26203   -0.26165
 45 O     0.08200   -0.22158    0.18572
 46 O     0.00990    0.11212    0.30484
 47 O     0.05367   -0.11261    0.08145
 48 O    -0.00161    0.01908    1.19039
 49 Rh    0.00947    0.02137   -0.94790
 50 Rh   -0.00568   -0.00097    1.09832
 51 O    -1.23488   -0.01481   -0.63237
 52 O     1.23224   -0.01491   -0.63405
 53 O    -0.01957   -0.01922   -0.70988
 54 O     0.00576    0.02044    0.66599
 55 Rh    0.01587   -0.01914   -0.01199
 56 Rh    0.06171    0.09250    0.37955
 57 O    -1.04287   -0.00316    0.00816
 58 O     1.05969    0.00036    0.06459
 59 O     0.02852    0.09450   -0.26252
 60 O    -0.00857   -0.16599   -0.13298
 61 Rh   -0.03929   -0.00257   -0.06794
 62 Rh   -0.01519   -0.23063   -0.13904
 63 O     0.00365    0.05963   -0.00710
 64 O    -0.04027   -0.07678   -0.00782
 65 O     0.00573   -0.05865    0.04680
 66 O    -0.03121   -0.12276   -0.10975
 67 Rh   -0.14789    0.04477   -0.02389
 68 Rh   -0.12765    0.08530    0.13684
 69 O     0.10172    0.18809   -0.12276
 70 O     0.03418   -0.15354    0.09853
 71 O    -0.01334   -0.03506    0.19216
 72 N    -0.45043   -1.60513   -1.21398
 73 O    -0.03568   -0.06316   -0.35369
 74 N     0.37133    1.44772    1.42120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.862349    3.726437   25.412011    ( 0.0000,  0.0000,  0.0000)
  73 O      3.350182    4.796681   23.027125    ( 0.0000,  0.0000,  0.0000)
  74 N      3.114270    4.461078   26.173759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:38  -2.48   +inf  -460.958259    3      1      
iter:   2  04:00:47  -2.56  -2.49  -467.586194    3      1      
iter:   3  04:03:56  -2.81  -1.65  -460.911846    3      1      
iter:   4  04:07:04  -3.59  -2.59  -460.828445    3      1      
iter:   5  04:10:11  -3.99  -3.00  -460.813207    3      1      
iter:   6  04:13:19  -4.35  -3.35  -460.811790    3      1      
iter:   7  04:16:26  -4.73  -3.63  -460.810987    2      1      
iter:   8  04:19:33  -4.81  -3.78  -460.809212    3      1      
iter:   9  04:22:41  -4.94  -3.82  -460.808197    2      1      
iter:  10  04:25:49  -5.38  -3.76  -460.810218    2      1      
iter:  11  04:28:56  -5.47  -3.57  -460.809443    3      1      
iter:  12  04:32:04  -5.49  -3.91  -460.808162    2      1      
iter:  13  04:35:12  -5.78  -4.02  -460.808465    3      1      
iter:  14  04:38:20  -6.33  -3.86  -460.808698    2      1      
iter:  15  04:41:28  -6.65  -4.23  -460.808468    2      1      
iter:  16  04:44:36  -6.53  -4.27  -460.808323    2      1      
iter:  17  04:47:44  -6.74  -4.14  -460.808666    2      1      
iter:  18  04:50:52  -6.88  -4.43  -460.808438    2      1      
iter:  19  04:53:57  -6.71  -4.33  -460.808478    2      1      
iter:  20  04:57:03  -6.67  -4.36  -460.809079    2      1      
iter:  21  05:00:09  -6.73  -3.87  -460.808548    2      1      
iter:  22  05:03:14  -7.32  -4.74  -460.808506    2      1      
iter:  23  05:06:20  -7.36  -4.81  -460.808654    2      1      
iter:  24  05:09:26  -8.06  -4.83  -460.808609    2      1      

Converged after 24 iterations.

Dipole moment: (-93.885612, -51.908495, -0.377288) |e|*Ang

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

Kinetic:        +98.965314
Potential:     -257.755102
External:        +0.000000
XC:            -324.416950
Entropy (-ST):   -1.854970
Local:          +23.325613
--------------------------
Free energy:   -461.736094
Extrapolated:  -460.808609

Fermi level: -6.69673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76181    0.14604
  0   331     -6.73529    0.13227
  0   332     -6.68950    0.10709
  0   333     -6.64983    0.08552

  1   330     -6.76722    0.29745
  1   331     -6.76078    0.29104
  1   332     -6.74203    0.27171
  1   333     -6.59927    0.12176



Forces in eV/Ang:
  0 O    -0.00210   -0.02455    1.18931
  1 Rh    0.00970    0.01054   -0.96424
  2 Rh   -0.00598    0.00046    1.09803
  3 O    -1.20655    0.00089   -0.62730
  4 O     1.20359    0.00073   -0.62885
  5 O    -0.02067   -0.02095   -0.70825
  6 O     0.00589   -0.00989    0.66500
  7 Rh    0.01407   -0.02991   -0.05141
  8 Rh    0.05943    0.01412    0.16913
  9 O    -1.00652    0.00334    0.00602
 10 O     1.02472    0.00476    0.07166
 11 O     0.02647   -0.04992   -0.30457
 12 O    -0.03882   -0.07884    0.26254
 13 Rh    0.07929   -0.31062    0.04943
 14 Rh   -0.04195    0.26617   -0.03129
 15 O    -0.09910   -0.04866   -0.04580
 16 O     0.01470   -0.07611   -0.06014
 17 O     0.00231    0.15427   -0.03805
 18 O    -0.01322    0.02024   -0.01537
 19 Rh    0.22752   -0.13866    0.06042
 20 Rh   -0.16926   -0.11306   -0.07869
 21 O     0.10062    0.12876    0.05304
 22 O     0.05452   -0.17646   -0.03856
 23 O    -0.06196    0.12537   -0.07380
 24 O    -0.00166   -0.00279    1.21240
 25 Rh    0.00946   -0.01694   -0.95007
 26 Rh   -0.00650   -0.00085    1.08057
 27 O    -1.23487    0.01505   -0.63241
 28 O     1.23202    0.01529   -0.63399
 29 O    -0.01642    0.00110   -0.64164
 30 O     0.00720   -0.00129    0.74310
 31 Rh    0.02131    0.02330   -0.02955
 32 Rh    0.05101   -0.00474    0.18000
 33 O    -1.03129    0.02454   -0.02183
 34 O     1.05074    0.01619    0.03711
 35 O     0.00608    0.02066   -0.29105
 36 O     0.05208    0.14815    0.08052
 37 Rh    0.04422    0.11121    0.09204
 38 Rh    0.01536   -0.04692   -0.14450
 39 O    -0.03905    0.07994    0.06068
 40 O    -0.02509    0.26757   -0.11232
 41 O    -0.04504   -0.04363    0.04149
 42 O     0.01032    0.14496   -0.08583
 43 Rh    0.01280   -0.02210    0.05854
 44 Rh   -0.05066    0.24287   -0.12202
 45 O     0.08957   -0.22979    0.17746
 46 O     0.00185    0.10184    0.29391
 47 O     0.05381   -0.11358    0.07970
 48 O    -0.00162    0.01914    1.19034
 49 Rh    0.00950    0.02141   -0.94832
 50 Rh   -0.00568   -0.00095    1.09751
 51 O    -1.23475   -0.01482   -0.63187
 52 O     1.23210   -0.01491   -0.63352
 53 O    -0.01948   -0.01922   -0.70917
 54 O     0.00599    0.02050    0.66486
 55 Rh    0.01581   -0.01918   -0.01305
 56 Rh    0.06168    0.09266    0.37908
 57 O    -1.04239   -0.00319    0.00812
 58 O     1.05924    0.00034    0.06455
 59 O     0.02828    0.09444   -0.26274
 60 O    -0.00855   -0.16527   -0.13391
 61 Rh   -0.03951   -0.00247   -0.06862
 62 Rh   -0.01521   -0.23046   -0.14091
 63 O     0.00404    0.05941   -0.00717
 64 O    -0.04062   -0.07709   -0.00778
 65 O     0.00570   -0.05962    0.04342
 66 O    -0.03146   -0.12310   -0.10984
 67 Rh   -0.14626    0.04631   -0.02750
 68 Rh   -0.12821    0.08869    0.13778
 69 O     0.09040    0.17424   -0.10562
 70 O     0.04148   -0.16073    0.11197
 71 O    -0.01339   -0.03477    0.19073
 72 N    -0.62927   -1.94091   -1.57443
 73 O    -0.05480   -0.00190   -0.51920
 74 N     0.57434    1.76727    1.81300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.852418    3.746106   25.405580    ( 0.0000,  0.0000,  0.0000)
  73 O      3.346557    4.782242   23.033724    ( 0.0000,  0.0000,  0.0000)
  74 N      3.128094    4.450925   26.184380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:19:24  -2.42   +inf  -460.800116    3      1      
iter:   2  05:22:32  -3.05  -2.97  -460.998881    3      1      
iter:   3  05:25:39  -3.39  -2.40  -460.858618    3      1      
iter:   4  05:28:47  -3.76  -2.63  -460.798547    3      1      
iter:   5  05:31:55  -4.16  -3.33  -460.793307    3      1      
iter:   6  05:35:04  -4.39  -3.80  -460.793676    2      1      
iter:   7  05:38:12  -4.52  -3.88  -460.793312    2      1      
iter:   8  05:41:19  -4.84  -3.94  -460.793536    2      1      
iter:   9  05:44:27  -5.44  -3.89  -460.792892    2      1      
iter:  10  05:47:35  -5.69  -3.78  -460.793272    2      1      
iter:  11  05:50:43  -5.88  -4.28  -460.793801    2      1      
iter:  12  05:53:51  -5.94  -3.92  -460.793208    2      1      
iter:  13  05:56:59  -6.37  -4.42  -460.793523    2      1      
iter:  14  06:00:08  -6.73  -4.34  -460.793241    2      1      
iter:  15  06:03:16  -6.85  -4.49  -460.793349    2      1      
iter:  16  06:06:25  -6.91  -4.68  -460.793209    2      1      
iter:  17  06:09:33  -7.34  -4.40  -460.793288    2      1      
iter:  18  06:12:42  -7.60  -4.82  -460.793271    2      1      

Converged after 18 iterations.

Dipole moment: (-93.886205, -51.907971, -0.382271) |e|*Ang

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

Kinetic:        +98.984182
Potential:     -257.758071
External:        +0.000000
XC:            -324.421422
Entropy (-ST):   -1.855386
Local:          +23.329733
--------------------------
Free energy:   -461.720964
Extrapolated:  -460.793271

Fermi level: -6.70042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76560    0.14609
  0   331     -6.73917    0.13237
  0   332     -6.69291    0.10694
  0   333     -6.65356    0.08555

  1   330     -6.77103    0.29757
  1   331     -6.76431    0.29089
  1   332     -6.74586    0.27185
  1   333     -6.60273    0.12156



Forces in eV/Ang:
  0 O    -0.00209   -0.02440    1.19040
  1 Rh    0.00965    0.01048   -0.96298
  2 Rh   -0.00597    0.00061    1.10008
  3 O    -1.20654    0.00088   -0.62674
  4 O     1.20359    0.00072   -0.62832
  5 O    -0.02070   -0.02095   -0.70848
  6 O     0.00575   -0.00981    0.66533
  7 Rh    0.01414   -0.02980   -0.05119
  8 Rh    0.05957    0.01443    0.16898
  9 O    -1.00667    0.00333    0.00591
 10 O     1.02484    0.00473    0.07153
 11 O     0.02654   -0.04992   -0.30501
 12 O    -0.03901   -0.07784    0.26244
 13 Rh    0.07941   -0.31035    0.05005
 14 Rh   -0.04192    0.26628   -0.03016
 15 O    -0.09908   -0.04860   -0.04545
 16 O     0.01472   -0.07607   -0.05978
 17 O     0.00231    0.15302   -0.03617
 18 O    -0.01319    0.01945   -0.01569
 19 Rh    0.22694   -0.13847    0.06202
 20 Rh   -0.16964   -0.10366   -0.08372
 21 O     0.10088    0.12783    0.05169
 22 O     0.05460   -0.17736   -0.03925
 23 O    -0.06232    0.12394   -0.07826
 24 O    -0.00165   -0.00290    1.21353
 25 Rh    0.00943   -0.01678   -0.94889
 26 Rh   -0.00650   -0.00086    1.08261
 27 O    -1.23489    0.01507   -0.63181
 28 O     1.23204    0.01530   -0.63341
 29 O    -0.01645    0.00119   -0.64215
 30 O     0.00706   -0.00132    0.74337
 31 Rh    0.02131    0.02336   -0.02938
 32 Rh    0.05099   -0.00522    0.18008
 33 O    -1.03148    0.02456   -0.02202
 34 O     1.05094    0.01622    0.03691
 35 O     0.00618    0.02055   -0.29149
 36 O     0.05214    0.14748    0.08071
 37 Rh    0.04358    0.11025    0.09329
 38 Rh    0.01545   -0.04688   -0.14365
 39 O    -0.03919    0.07949    0.06032
 40 O    -0.02481    0.26726   -0.11253
 41 O    -0.04336   -0.04130    0.03730
 42 O     0.01010    0.14437   -0.08668
 43 Rh    0.01303   -0.02218    0.06102
 44 Rh   -0.05087    0.23218    0.05442
 45 O     0.09836   -0.23661    0.16668
 46 O    -0.00821    0.08964    0.27752
 47 O     0.05074   -0.11230    0.07300
 48 O    -0.00161    0.01909    1.19140
 49 Rh    0.00949    0.02128   -0.94708
 50 Rh   -0.00567   -0.00108    1.09949
 51 O    -1.23474   -0.01483   -0.63126
 52 O     1.23209   -0.01492   -0.63293
 53 O    -0.01952   -0.01924   -0.70976
 54 O     0.00585    0.02044    0.66524
 55 Rh    0.01580   -0.01928   -0.01296
 56 Rh    0.06180    0.09277    0.37967
 57 O    -1.04249   -0.00319    0.00802
 58 O     1.05937    0.00036    0.06445
 59 O     0.02834    0.09443   -0.26307
 60 O    -0.00875   -0.16462   -0.13447
 61 Rh   -0.04000   -0.00190   -0.06891
 62 Rh   -0.01515   -0.23032   -0.14004
 63 O     0.00418    0.05950   -0.00676
 64 O    -0.04073   -0.07715   -0.00722
 65 O     0.00564   -0.05945    0.04272
 66 O    -0.03143   -0.12331   -0.11027
 67 Rh   -0.14466    0.04737   -0.02595
 68 Rh   -0.12910    0.08952    0.14089
 69 O     0.07728    0.15778   -0.08627
 70 O     0.04994   -0.16779    0.12488
 71 O    -0.01359   -0.03354    0.18823
 72 N    -0.72141   -2.06355   -1.74411
 73 O    -0.03489    0.08018   -0.78868
 74 N     0.65010    1.93391    2.08007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.842052    3.767841   25.399006    ( 0.0000,  0.0000,  0.0000)
  73 O      3.341042    4.767902   23.038069    ( 0.0000,  0.0000,  0.0000)
  74 N      3.143042    4.438864   26.196553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:34:49  -2.34   +inf  -460.837962    3      1      
iter:   2  06:37:57  -2.77  -2.71  -463.091161    3      1      
iter:   3  06:41:05  -3.04  -1.86  -460.884513    3      1      
iter:   4  06:44:12  -3.59  -2.57  -460.790794    3      1      
iter:   5  06:47:20  -4.02  -3.18  -460.782773    3      1      
iter:   6  06:50:28  -4.33  -3.56  -460.782995    3      1      
iter:   7  06:53:37  -4.63  -3.65  -460.781982    2      1      
iter:   8  06:56:47  -4.76  -3.95  -460.780329    3      1      
iter:   9  06:59:56  -5.14  -3.81  -460.780854    2      1      
iter:  10  07:03:05  -5.23  -4.00  -460.780224    2      1      
iter:  11  07:06:14  -5.42  -3.63  -460.781405    2      1      
iter:  12  07:09:23  -5.77  -3.73  -460.780956    2      1      
iter:  13  07:12:32  -6.17  -4.38  -460.781241    2      1      
iter:  14  07:15:41  -6.43  -4.16  -460.780491    2      1      
iter:  15  07:18:50  -6.52  -4.28  -460.780803    2      1      
iter:  16  07:21:58  -7.17  -4.68  -460.780782    2      1      
iter:  17  07:25:07  -7.48  -4.76  -460.780820    2      1      

Converged after 17 iterations.

Dipole moment: (-93.886418, -51.907205, -0.384990) |e|*Ang

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

Kinetic:        +98.993163
Potential:     -257.755955
External:        +0.000000
XC:            -324.421316
Entropy (-ST):   -1.855385
Local:          +23.330980
--------------------------
Free energy:   -461.708513
Extrapolated:  -460.780820

Fermi level: -6.70369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76885    0.14608
  0   331     -6.74345    0.13292
  0   332     -6.69624    0.10698
  0   333     -6.65667    0.08546

  1   330     -6.77414    0.29741
  1   331     -6.76753    0.29084
  1   332     -6.74917    0.27190
  1   333     -6.60621    0.12175



Forces in eV/Ang:
  0 O    -0.00209   -0.02441    1.19018
  1 Rh    0.00965    0.01036   -0.96468
  2 Rh   -0.00597    0.00050    1.09813
  3 O    -1.20614    0.00086   -0.62637
  4 O     1.20319    0.00070   -0.62795
  5 O    -0.02065   -0.02100   -0.70751
  6 O     0.00597   -0.00990    0.66414
  7 Rh    0.01418   -0.02975   -0.05196
  8 Rh    0.05968    0.01433    0.16793
  9 O    -1.00634    0.00331    0.00572
 10 O     1.02447    0.00471    0.07130
 11 O     0.02633   -0.05000   -0.30532
 12 O    -0.03915   -0.07675    0.26280
 13 Rh    0.07959   -0.31016    0.04917
 14 Rh   -0.04191    0.26614   -0.03114
 15 O    -0.09920   -0.04857   -0.04568
 16 O     0.01491   -0.07606   -0.06012
 17 O     0.00238    0.15225   -0.03611
 18 O    -0.01336    0.01906   -0.01534
 19 Rh    0.22643   -0.13862    0.05893
 20 Rh   -0.17034   -0.09500   -0.08424
 21 O     0.10154    0.12693    0.04893
 22 O     0.05412   -0.17823   -0.04169
 23 O    -0.06246    0.12425   -0.07751
 24 O    -0.00166   -0.00299    1.21323
 25 Rh    0.00946   -0.01685   -0.95063
 26 Rh   -0.00650   -0.00083    1.08056
 27 O    -1.23452    0.01503   -0.63151
 28 O     1.23165    0.01525   -0.63309
 29 O    -0.01637    0.00130   -0.64143
 30 O     0.00733   -0.00130    0.74222
 31 Rh    0.02128    0.02317   -0.03008
 32 Rh    0.05088   -0.00558    0.17928
 33 O    -1.03110    0.02454   -0.02225
 34 O     1.05061    0.01621    0.03666
 35 O     0.00607    0.02050   -0.29176
 36 O     0.05199    0.14662    0.08099
 37 Rh    0.04269    0.10953    0.09362
 38 Rh    0.01555   -0.04683   -0.14492
 39 O    -0.03944    0.07922    0.05993
 40 O    -0.02431    0.26723   -0.11313
 41 O    -0.04090   -0.03871    0.03568
 42 O     0.00984    0.14371   -0.08602
 43 Rh    0.01455   -0.02217    0.06313
 44 Rh   -0.05594    0.21313    0.12986
 45 O     0.10467   -0.24178    0.16140
 46 O    -0.01689    0.07690    0.26396
 47 O     0.04844   -0.11232    0.07259
 48 O    -0.00159    0.01917    1.19118
 49 Rh    0.00953    0.02145   -0.94875
 50 Rh   -0.00567   -0.00098    1.09751
 51 O    -1.23433   -0.01478   -0.63094
 52 O     1.23166   -0.01487   -0.63259
 53 O    -0.01947   -0.01920   -0.70917
 54 O     0.00608    0.02052    0.66407
 55 Rh    0.01577   -0.01910   -0.01372
 56 Rh    0.06186    0.09311    0.37926
 57 O    -1.04208   -0.00313    0.00789
 58 O     1.05899    0.00041    0.06431
 59 O     0.02810    0.09446   -0.26328
 60 O    -0.00888   -0.16390   -0.13474
 61 Rh   -0.04083   -0.00169   -0.07018
 62 Rh   -0.01514   -0.22997   -0.14124
 63 O     0.00429    0.05949   -0.00676
 64 O    -0.04069   -0.07740   -0.00710
 65 O     0.00563   -0.05991    0.03971
 66 O    -0.03171   -0.12341   -0.11018
 67 Rh   -0.14218    0.04904   -0.02819
 68 Rh   -0.13017    0.09343    0.14382
 69 O     0.06528    0.14309   -0.06390
 70 O     0.05652   -0.17123    0.13860
 71 O    -0.01380   -0.03332    0.18968
 72 N    -0.90101   -2.06053   -1.93333
 73 O    -0.00937    0.12298   -0.87151
 74 N     0.82612    1.88543    2.25168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.830447    3.790382   25.391446    ( 0.0000,  0.0000,  0.0000)
  73 O      3.334137    4.753696   23.042205    ( 0.0000,  0.0000,  0.0000)
  74 N      3.159627    4.424764   26.209808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:52:56  -2.26   +inf  -460.824881    3      1      
iter:   2  07:56:04  -2.75  -2.68  -462.476628    3      1      
iter:   3  07:59:12  -3.15  -1.92  -460.809861    3      1      
iter:   4  08:02:20  -3.45  -2.77  -460.783266    3      1      
iter:   5  08:05:29  -3.90  -3.23  -460.775467    3      1      
iter:   6  08:08:38  -4.16  -3.45  -460.775266    3      1      
iter:   7  08:11:47  -4.44  -3.58  -460.774426    3      1      
iter:   8  08:14:56  -4.49  -3.65  -460.774444    3      1      
iter:   9  08:18:05  -4.72  -3.72  -460.775120    2      1      
iter:  10  08:21:14  -5.26  -4.15  -460.774830    2      1      
iter:  11  08:24:23  -5.57  -4.15  -460.776326    2      1      
iter:  12  08:27:32  -5.81  -3.68  -460.774874    2      1      
iter:  13  08:30:41  -5.90  -3.77  -460.775146    2      1      
iter:  14  08:33:50  -6.44  -4.03  -460.774983    2      1      
iter:  15  08:36:59  -6.60  -4.25  -460.774584    2      1      
iter:  16  08:40:08  -6.70  -4.58  -460.774692    2      1      
iter:  17  08:43:17  -7.02  -4.62  -460.774726    2      1      
iter:  18  08:46:24  -7.58  -4.88  -460.774811    2      1      

Converged after 18 iterations.

Dipole moment: (-93.886562, -51.906240, -0.386892) |e|*Ang

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

Kinetic:        +98.600089
Potential:     -257.443358
External:        +0.000000
XC:            -324.332721
Entropy (-ST):   -1.855388
Local:          +23.328873
--------------------------
Free energy:   -461.702505
Extrapolated:  -460.774811

Fermi level: -6.70553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.77068    0.14608
  0   331     -6.74561    0.13308
  0   332     -6.69785    0.10684
  0   333     -6.65847    0.08544

  1   330     -6.77596    0.29740
  1   331     -6.76935    0.29081
  1   332     -6.75105    0.27194
  1   333     -6.60815    0.12183



Forces in eV/Ang:
  0 O    -0.00208   -0.02434    1.19048
  1 Rh    0.00961    0.01031   -0.96462
  2 Rh   -0.00596    0.00059    1.09821
  3 O    -1.20631    0.00087   -0.62611
  4 O     1.20335    0.00071   -0.62768
  5 O    -0.02066   -0.02087   -0.70725
  6 O     0.00589   -0.00980    0.66332
  7 Rh    0.01428   -0.02962   -0.05239
  8 Rh    0.05986    0.01464    0.16711
  9 O    -1.00649    0.00331    0.00511
 10 O     1.02457    0.00469    0.07072
 11 O     0.02642   -0.04984   -0.30546
 12 O    -0.03919   -0.07588    0.26362
 13 Rh    0.07982   -0.30972    0.04947
 14 Rh   -0.04188    0.26645   -0.03083
 15 O    -0.09919   -0.04856   -0.04590
 16 O     0.01498   -0.07605   -0.06042
 17 O     0.00267    0.15188   -0.03482
 18 O    -0.01368    0.01903   -0.01528
 19 Rh    0.22604   -0.13856    0.05575
 20 Rh   -0.17130   -0.08424   -0.08511
 21 O     0.10204    0.12616    0.04720
 22 O     0.05355   -0.17879   -0.04324
 23 O    -0.06194    0.12525   -0.08077
 24 O    -0.00167   -0.00310    1.21360
 25 Rh    0.00946   -0.01668   -0.95051
 26 Rh   -0.00650   -0.00084    1.08074
 27 O    -1.23471    0.01510   -0.63120
 28 O     1.23181    0.01532   -0.63277
 29 O    -0.01633    0.00139   -0.64132
 30 O     0.00726   -0.00132    0.74142
 31 Rh    0.02126    0.02330   -0.03042
 32 Rh    0.05080   -0.00597    0.17873
 33 O    -1.03124    0.02463   -0.02290
 34 O     1.05079    0.01632    0.03604
 35 O     0.00609    0.02040   -0.29181
 36 O     0.05189    0.14565    0.08185
 37 Rh    0.04177    0.10917    0.09543
 38 Rh    0.01570   -0.04688   -0.14418
 39 O    -0.03954    0.07920    0.05948
 40 O    -0.02403    0.26748   -0.11340
 41 O    -0.03792   -0.03507    0.03493
 42 O     0.00977    0.14313   -0.08557
 43 Rh    0.01821   -0.02061    0.06599
 44 Rh   -0.06934    0.18332    0.20416
 45 O     0.10937   -0.24477    0.15277
 46 O    -0.02497    0.06632    0.24715
 47 O     0.05046   -0.11387    0.06816
 48 O    -0.00159    0.01918    1.19146
 49 Rh    0.00954    0.02132   -0.94857
 50 Rh   -0.00566   -0.00102    1.09754
 51 O    -1.23448   -0.01487   -0.63063
 52 O     1.23179   -0.01495   -0.63227
 53 O    -0.01947   -0.01932   -0.70930
 54 O     0.00599    0.02043    0.66326
 55 Rh    0.01574   -0.01931   -0.01412
 56 Rh    0.06201    0.09312    0.37916
 57 O    -1.04218   -0.00321    0.00735
 58 O     1.05914    0.00033    0.06380
 59 O     0.02818    0.09428   -0.26321
 60 O    -0.00889   -0.16307   -0.13493
 61 Rh   -0.04177   -0.00237   -0.06905
 62 Rh   -0.01509   -0.22994   -0.14124
 63 O     0.00490    0.05927   -0.00665
 64 O    -0.04117   -0.07793   -0.00667
 65 O     0.00579   -0.06132    0.03799
 66 O    -0.03209   -0.12388   -0.11017
 67 Rh   -0.13798    0.04959   -0.03272
 68 Rh   -0.13119    0.09825    0.14075
 69 O     0.05567    0.12846   -0.05190
 70 O     0.06001   -0.17479    0.14268
 71 O    -0.01367   -0.03298    0.18614
 72 N    -0.92443   -1.80877   -1.79737
 73 O     0.00839    0.12232   -0.96489
 74 N     0.85460    1.64532    2.13742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.817548    3.814565   25.383594    ( 0.0000,  0.0000,  0.0000)
  73 O      3.323963    4.737877   23.044082    ( 0.0000,  0.0000,  0.0000)
  74 N      3.178604    4.406896   26.224538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:04:54  -2.15   +inf  -460.853127    3      1      
iter:   2  09:08:03  -2.64  -2.61  -462.859189    4      1      
iter:   3  09:11:11  -3.01  -1.88  -460.840241    3      1      
iter:   4  09:14:20  -3.34  -2.64  -460.788925    3      1      
iter:   5  09:17:28  -3.78  -3.10  -460.776871    3      1      
iter:   6  09:20:51  -4.04  -3.34  -460.775266    3      1      
iter:   7  09:24:24  -4.28  -3.50  -460.773791    3      1      
iter:   8  09:27:56  -4.36  -3.45  -460.773954    3      1      
iter:   9  09:31:31  -4.53  -3.51  -460.773893    3      1      
iter:  10  09:35:05  -4.90  -3.68  -460.775475    3      1      
iter:  11  09:38:37  -5.48  -3.59  -460.773903    2      1      
iter:  12  09:42:11  -5.60  -4.03  -460.775161    2      1      
iter:  13  09:45:45  -5.84  -3.78  -460.773827    2      1      
iter:  14  09:49:18  -5.87  -3.91  -460.774816    2      1      
iter:  15  09:52:52  -6.14  -3.82  -460.774082    2      1      
iter:  16  09:56:26  -6.12  -4.14  -460.774165    2      1      
iter:  17  09:59:59  -6.12  -4.02  -460.773677    2      1      
iter:  18  10:03:32  -6.70  -4.68  -460.773640    2      1      
iter:  19  10:07:01  -7.06  -4.73  -460.773755    2      1      
iter:  20  10:10:30  -7.22  -4.92  -460.773709    2      1      
iter:  21  10:14:00  -7.75  -4.88  -460.773744    2      1      

Converged after 21 iterations.

Dipole moment: (-93.886476, -51.904936, -0.387669) |e|*Ang

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

Kinetic:        +97.899584
Potential:     -256.874932
External:        +0.000000
XC:            -324.196979
Entropy (-ST):   -1.855435
Local:          +23.326301
--------------------------
Free energy:   -461.701462
Extrapolated:  -460.773744

Fermi level: -6.70550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.77076    0.14613
  0   331     -6.74556    0.13307
  0   332     -6.69749    0.10666
  0   333     -6.65850    0.08547

  1   330     -6.77610    0.29756
  1   331     -6.76908    0.29058
  1   332     -6.75108    0.27201
  1   333     -6.60809    0.12180



Forces in eV/Ang:
  0 O    -0.00207   -0.02421    1.19087
  1 Rh    0.00951    0.01028   -0.96213
  2 Rh   -0.00595    0.00081    1.10025
  3 O    -1.20669    0.00086   -0.62614
  4 O     1.20376    0.00071   -0.62772
  5 O    -0.02074   -0.02085   -0.70742
  6 O     0.00573   -0.00978    0.66542
  7 Rh    0.01440   -0.02945   -0.05026
  8 Rh    0.06020    0.01518    0.16896
  9 O    -1.00673    0.00329    0.00615
 10 O     1.02472    0.00467    0.07180
 11 O     0.02636   -0.04970   -0.30430
 12 O    -0.03930   -0.07519    0.26380
 13 Rh    0.08004   -0.30942    0.05029
 14 Rh   -0.04177    0.26700   -0.02972
 15 O    -0.09886   -0.04849   -0.04541
 16 O     0.01482   -0.07600   -0.05965
 17 O     0.00254    0.15096   -0.03249
 18 O    -0.01396    0.01846   -0.01591
 19 Rh    0.22499   -0.13845    0.05823
 20 Rh   -0.17274   -0.07575   -0.08555
 21 O     0.10176    0.12527    0.04866
 22 O     0.05418   -0.17954   -0.04096
 23 O    -0.06194    0.12545   -0.08003
 24 O    -0.00168   -0.00322    1.21408
 25 Rh    0.00943   -0.01647   -0.94810
 26 Rh   -0.00651   -0.00086    1.08284
 27 O    -1.23517    0.01511   -0.63116
 28 O     1.23226    0.01532   -0.63272
 29 O    -0.01634    0.00149   -0.64180
 30 O     0.00714   -0.00133    0.74341
 31 Rh    0.02116    0.02359   -0.02824
 32 Rh    0.05073   -0.00646    0.18104
 33 O    -1.03146    0.02464   -0.02188
 34 O     1.05109    0.01635    0.03713
 35 O     0.00606    0.02029   -0.29054
 36 O     0.05194    0.14469    0.08200
 37 Rh    0.04009    0.10940    0.09668
 38 Rh    0.01601   -0.04690   -0.14345
 39 O    -0.03947    0.07873    0.05894
 40 O    -0.02380    0.26743   -0.11280
 41 O    -0.03356   -0.03202    0.03118
 42 O     0.00926    0.14236   -0.08622
 43 Rh    0.02197   -0.01890    0.07087
 44 Rh   -0.08292    0.15811    0.24962
 45 O     0.11566   -0.24664    0.14621
 46 O    -0.03651    0.05009    0.22547
 47 O     0.04804   -0.11387    0.06801
 48 O    -0.00158    0.01915    1.19180
 49 Rh    0.00953    0.02113   -0.94607
 50 Rh   -0.00565   -0.00121    1.09951
 51 O    -1.23489   -0.01488   -0.63059
 52 O     1.23219   -0.01495   -0.63222
 53 O    -0.01955   -0.01936   -0.70991
 54 O     0.00584    0.02040    0.66543
 55 Rh    0.01564   -0.01970   -0.01201
 56 Rh    0.06230    0.09302    0.38177
 57 O    -1.04232   -0.00319    0.00847
 58 O     1.05936    0.00034    0.06499
 59 O     0.02814    0.09414   -0.26195
 60 O    -0.00902   -0.16185   -0.13548
 61 Rh   -0.04337   -0.00329   -0.06927
 62 Rh   -0.01494   -0.23018   -0.14039
 63 O     0.00542    0.05939   -0.00642
 64 O    -0.04146   -0.07826   -0.00581
 65 O     0.00559   -0.06171    0.03716
 66 O    -0.03236   -0.12397   -0.11088
 67 Rh   -0.13346    0.04968   -0.03193
 68 Rh   -0.13290    0.10342    0.14346
 69 O     0.04291    0.10988   -0.03007
 70 O     0.06522   -0.17658    0.15101
 71 O    -0.01384   -0.03264    0.18762
 72 N    -0.83024   -1.42446   -1.36064
 73 O     0.04532    0.21145   -1.03439
 74 N     0.75190    1.20628    1.77382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.806190    3.834744   25.377664    ( 0.0000,  0.0000,  0.0000)
  73 O      3.313888    4.727378   23.038553    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195341    4.388793   26.238530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:55  -2.26   +inf  -460.815949    3      1      
iter:   2  10:27:27  -2.83  -2.87  -461.595161    3      1      
iter:   3  10:31:00  -3.19  -2.08  -460.802149    3      1      
iter:   4  10:34:34  -3.60  -2.94  -460.787455    3      1      
iter:   5  10:38:08  -3.93  -3.24  -460.784271    3      1      
iter:   6  10:41:44  -4.19  -3.68  -460.783081    3      1      
iter:   7  10:45:19  -4.35  -3.37  -460.784114    3      1      
iter:   8  10:48:52  -4.81  -3.10  -460.782125    3      1      
iter:   9  10:52:27  -4.52  -3.37  -460.780312    3      1      
iter:  10  10:56:01  -4.69  -3.64  -460.780438    3      1      
iter:  11  10:59:36  -4.94  -3.59  -460.781544    3      1      
iter:  12  11:03:10  -5.60  -3.69  -460.781068    3      1      
iter:  13  11:06:43  -5.94  -4.07  -460.780598    2      1      
iter:  14  11:10:15  -5.86  -4.10  -460.781538    2      1      
iter:  15  11:13:47  -5.86  -3.93  -460.781090    2      1      
iter:  16  11:17:19  -6.30  -4.25  -460.780771    2      1      
iter:  17  11:20:49  -6.83  -4.23  -460.781006    2      1      
iter:  18  11:24:20  -6.88  -4.19  -460.781186    2      1      
iter:  19  11:27:49  -6.51  -4.38  -460.780665    3      1      
iter:  20  11:31:17  -6.44  -4.32  -460.780854    2      1      
iter:  21  11:34:46  -7.24  -4.66  -460.780850    2      1      
iter:  22  11:38:14  -7.63  -4.90  -460.780858    2      1      

Converged after 22 iterations.

Dipole moment: (-93.885766, -51.903289, -0.385734) |e|*Ang

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

Kinetic:        +97.495835
Potential:     -256.570865
External:        +0.000000
XC:            -324.102047
Entropy (-ST):   -1.855012
Local:          +23.323726
--------------------------
Free energy:   -461.708364
Extrapolated:  -460.780858

Fermi level: -6.70356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76881    0.14613
  0   331     -6.74346    0.13299
  0   332     -6.69534    0.10655
  0   333     -6.65657    0.08548

  1   330     -6.77420    0.29760
  1   331     -6.76724    0.29067
  1   332     -6.74914    0.27200
  1   333     -6.60625    0.12189



Forces in eV/Ang:
  0 O    -0.00207   -0.02430    1.19151
  1 Rh    0.00944    0.01015   -0.96201
  2 Rh   -0.00594    0.00052    1.10142
  3 O    -1.20643    0.00085   -0.62577
  4 O     1.20350    0.00069   -0.62734
  5 O    -0.02074   -0.02089   -0.70767
  6 O     0.00564   -0.00982    0.66494
  7 Rh    0.01452   -0.02946   -0.05054
  8 Rh    0.06050    0.01475    0.16832
  9 O    -1.00692    0.00327    0.00633
 10 O     1.02483    0.00464    0.07198
 11 O     0.02633   -0.04988   -0.30478
 12 O    -0.03960   -0.07520    0.26392
 13 Rh    0.08037   -0.30933    0.04990
 14 Rh   -0.04170    0.26661   -0.02928
 15 O    -0.09874   -0.04849   -0.04492
 16 O     0.01485   -0.07600   -0.05907
 17 O     0.00264    0.15081   -0.03073
 18 O    -0.01423    0.01824   -0.01566
 19 Rh    0.22412   -0.13859    0.05508
 20 Rh   -0.17420   -0.07491   -0.09019
 21 O     0.10202    0.12475    0.04794
 22 O     0.05406   -0.18004   -0.04055
 23 O    -0.06169    0.12574   -0.08196
 24 O    -0.00169   -0.00328    1.21461
 25 Rh    0.00942   -0.01674   -0.94794
 26 Rh   -0.00651   -0.00081    1.08384
 27 O    -1.23490    0.01510   -0.63091
 28 O     1.23197    0.01530   -0.63245
 29 O    -0.01633    0.00158   -0.64204
 30 O     0.00707   -0.00131    0.74318
 31 Rh    0.02111    0.02319   -0.02846
 32 Rh    0.05068   -0.00668    0.18066
 33 O    -1.03156    0.02461   -0.02185
 34 O     1.05126    0.01634    0.03721
 35 O     0.00614    0.02027   -0.29090
 36 O     0.05182    0.14415    0.08146
 37 Rh    0.03842    0.11034    0.09647
 38 Rh    0.01626   -0.04680   -0.14309
 39 O    -0.03944    0.07837    0.05889
 40 O    -0.02358    0.26753   -0.11256
 41 O    -0.02856   -0.02989    0.02956
 42 O     0.00889    0.14187   -0.08608
 43 Rh    0.02619   -0.01705    0.06965
 44 Rh   -0.09552    0.14229    0.12940
 45 O     0.11935   -0.24479    0.14055
 46 O    -0.04634    0.03680    0.20584
 47 O     0.04600   -0.11406    0.06625
 48 O    -0.00157    0.01929    1.19245
 49 Rh    0.00953    0.02151   -0.94588
 50 Rh   -0.00565   -0.00096    1.10068
 51 O    -1.23460   -0.01486   -0.63031
 52 O     1.23188   -0.01492   -0.63192
 53 O    -0.01954   -0.01934   -0.71043
 54 O     0.00574    0.02043    0.66493
 55 Rh    0.01559   -0.01925   -0.01227
 56 Rh    0.06256    0.09362    0.38171
 57 O    -1.04238   -0.00314    0.00859
 58 O     1.05949    0.00040    0.06516
 59 O     0.02807    0.09427   -0.26233
 60 O    -0.00931   -0.16072   -0.13578
 61 Rh   -0.04507   -0.00462   -0.07035
 62 Rh   -0.01485   -0.22968   -0.14014
 63 O     0.00584    0.05954   -0.00600
 64 O    -0.04164   -0.07860   -0.00498
 65 O     0.00550   -0.06243    0.03710
 66 O    -0.03261   -0.12434   -0.11059
 67 Rh   -0.12913    0.04933   -0.03680
 68 Rh   -0.13428    0.11165    0.14023
 69 O     0.03394    0.09398   -0.01827
 70 O     0.06728   -0.17664    0.15101
 71 O    -0.01387   -0.03238    0.18574
 72 N    -0.60824   -0.94647   -0.73318
 73 O     0.08830    0.21705   -0.91641
 74 N     0.55221    0.78567    1.16938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.799950    3.844215   25.375730    ( 0.0000,  0.0000,  0.0000)
  73 O      3.306533    4.723313   23.028539    ( 0.0000,  0.0000,  0.0000)
  74 N      3.205228    4.376563   26.246569    ( 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  12:07:44  -2.74   +inf  -460.815673    3      1      
iter:   2  12:11:16  -3.30  -3.11  -460.820989    3      1      
iter:   3  12:14:47  -3.69  -2.94  -460.861879    3      1      
iter:   4  12:18:18  -4.01  -2.58  -460.796300    2      1      
iter:   5  12:21:51  -4.41  -3.22  -460.792308    3      1      
iter:   6  12:25:23  -4.74  -3.71  -460.790541    3      1      
iter:   7  12:28:54  -4.84  -3.90  -460.789765    3      1      
iter:   8  12:32:26  -4.72  -3.59  -460.789258    3      1      
iter:   9  12:35:58  -5.20  -3.56  -460.790183    2      1      
iter:  10  12:39:38  -5.26  -4.09  -460.790818    3      1      
iter:  11  12:43:11  -5.70  -3.73  -460.789728    2      1      
iter:  12  12:46:43  -6.22  -4.06  -460.789644    2      1      
iter:  13  12:50:17  -6.37  -4.28  -460.790186    2      1      
iter:  14  12:53:50  -6.62  -4.22  -460.790070    2      1      
iter:  15  12:57:23  -6.67  -4.25  -460.790075    2      1      
iter:  16  13:00:54  -6.85  -4.29  -460.790069    2      1      
iter:  17  13:04:23  -6.75  -4.30  -460.789886    2      1      
iter:  18  13:07:52  -6.75  -4.74  -460.789728    2      1      
iter:  19  13:11:21  -7.43  -4.61  -460.790000    2      1      

Converged after 19 iterations.

Dipole moment: (-93.884963, -51.902646, -0.377830) |e|*Ang

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

Kinetic:        +97.574353
Potential:     -256.640969
External:        +0.000000
XC:            -324.114697
Entropy (-ST):   -1.853986
Local:          +23.318305
--------------------------
Free energy:   -461.716993
Extrapolated:  -460.790000

Fermi level: -6.69756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76261    0.14603
  0   331     -6.73780    0.13317
  0   332     -6.68958    0.10668
  0   333     -6.65043    0.08540

  1   330     -6.76794    0.29734
  1   331     -6.76137    0.29081
  1   332     -6.74298    0.27184
  1   333     -6.60063    0.12223



Forces in eV/Ang:
  0 O    -0.00206   -0.02430    1.19029
  1 Rh    0.00941    0.01011   -0.96348
  2 Rh   -0.00593    0.00061    1.09946
  3 O    -1.20625    0.00084   -0.62578
  4 O     1.20332    0.00069   -0.62735
  5 O    -0.02067   -0.02082   -0.70673
  6 O     0.00591   -0.00983    0.66381
  7 Rh    0.01458   -0.02943   -0.05171
  8 Rh    0.06067    0.01479    0.16715
  9 O    -1.00647    0.00326    0.00582
 10 O     1.02430    0.00462    0.07144
 11 O     0.02599   -0.04991   -0.30510
 12 O    -0.03979   -0.07542    0.26398
 13 Rh    0.08066   -0.30929    0.04763
 14 Rh   -0.04169    0.26651   -0.03155
 15 O    -0.09869   -0.04848   -0.04606
 16 O     0.01490   -0.07598   -0.06021
 17 O     0.00260    0.15151   -0.03227
 18 O    -0.01447    0.01851   -0.01522
 19 Rh    0.22350   -0.13898    0.04994
 20 Rh   -0.17518   -0.08100   -0.08950
 21 O     0.10198    0.12467    0.04808
 22 O     0.05408   -0.18023   -0.03957
 23 O    -0.06197    0.12687   -0.07559
 24 O    -0.00171   -0.00331    1.21337
 25 Rh    0.00946   -0.01667   -0.94943
 26 Rh   -0.00652   -0.00081    1.08191
 27 O    -1.23476    0.01510   -0.63091
 28 O     1.23181    0.01529   -0.63243
 29 O    -0.01620    0.00162   -0.64117
 30 O     0.00742   -0.00131    0.74182
 31 Rh    0.02103    0.02324   -0.02971
 32 Rh    0.05053   -0.00683    0.17970
 33 O    -1.03104    0.02456   -0.02234
 34 O     1.05080    0.01630    0.03672
 35 O     0.00593    0.02024   -0.29129
 36 O     0.05171    0.14386    0.08028
 37 Rh    0.03696    0.11240    0.09394
 38 Rh    0.01641   -0.04677   -0.14551
 39 O    -0.03958    0.07810    0.05762
 40 O    -0.02322    0.26766   -0.11357
 41 O    -0.02430   -0.02949    0.02975
 42 O     0.00863    0.14155   -0.08547
 43 Rh    0.02883   -0.01609    0.06713
 44 Rh   -0.09869    0.14180   -0.12704
 45 O     0.11984   -0.24242    0.14190
 46 O    -0.05186    0.02657    0.19558
 47 O     0.04293   -0.11439    0.07367
 48 O    -0.00156    0.01931    1.19123
 49 Rh    0.00957    0.02146   -0.94733
 50 Rh   -0.00564   -0.00103    1.09871
 51 O    -1.23445   -0.01485   -0.63031
 52 O     1.23170   -0.01491   -0.63189
 53 O    -0.01947   -0.01938   -0.70960
 54 O     0.00602    0.02045    0.66382
 55 Rh    0.01550   -0.01930   -0.01355
 56 Rh    0.06271    0.09362    0.38075
 57 O    -1.04184   -0.00307    0.00813
 58 O     1.05901    0.00046    0.06469
 59 O     0.02773    0.09430   -0.26261
 60 O    -0.00953   -0.15992   -0.13587
 61 Rh   -0.04653   -0.00661   -0.07362
 62 Rh   -0.01484   -0.22951   -0.14247
 63 O     0.00584    0.05970   -0.00713
 64 O    -0.04142   -0.07884   -0.00581
 65 O     0.00530   -0.06326    0.03474
 66 O    -0.03288   -0.12466   -0.11022
 67 Rh   -0.12676    0.04919   -0.04219
 68 Rh   -0.13520    0.12096    0.14203
 69 O     0.02895    0.08574   -0.00887
 70 O     0.06751   -0.17276    0.15083
 71 O    -0.01402   -0.03285    0.19197
 72 N    -0.45914   -0.70253   -0.41708
 73 O     0.11319    0.21197   -0.62138
 74 N     0.38105    0.58176    0.83621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.795856    3.849070   25.373898    ( 0.0000,  0.0000,  0.0000)
  73 O      3.301954    4.726376   23.013165    ( 0.0000,  0.0000,  0.0000)
  74 N      3.211286    4.367690   26.253906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:52  -2.89   +inf  -461.319468    3      1      
iter:   2  13:31:25  -2.08  -2.22  -481.606478    35     1      
iter:   3  13:34:57  -2.35  -1.46  -461.641589    3      1      
iter:   4  13:38:29  -2.94  -2.12  -460.826935    3      1      
iter:   5  13:42:02  -3.81  -2.99  -460.833570    3      1      
iter:   6  13:45:35  -3.97  -2.92  -460.807239    3      1      
iter:   7  13:49:08  -4.49  -3.31  -460.805339    3      1      
iter:   8  13:52:40  -4.73  -3.52  -460.802346    3      1      
iter:   9  13:56:12  -5.09  -3.64  -460.801114    3      1      
iter:  10  13:59:45  -5.11  -3.67  -460.799871    3      1      
iter:  11  14:03:16  -5.04  -3.74  -460.799933    3      1      
iter:  12  14:06:49  -5.44  -3.94  -460.800196    2      1      
iter:  13  14:10:22  -6.13  -4.05  -460.799753    2      1      
iter:  14  14:13:54  -6.13  -4.15  -460.800281    2      1      
iter:  15  14:17:27  -6.14  -3.93  -460.799700    2      1      
iter:  16  14:21:00  -6.57  -4.23  -460.800058    2      1      
iter:  17  14:24:32  -6.65  -4.08  -460.799659    2      1      
iter:  18  14:28:04  -6.65  -4.41  -460.799807    2      1      
iter:  19  14:31:33  -6.62  -4.35  -460.799568    2      1      
iter:  20  14:35:03  -7.02  -4.48  -460.799556    2      1      
iter:  21  14:38:32  -7.05  -4.63  -460.799507    2      1      
iter:  22  14:42:02  -7.37  -4.58  -460.799635    2      1      
iter:  23  14:45:30  -7.19  -4.48  -460.799447    2      1      
iter:  24  14:48:57  -7.13  -4.65  -460.799534    2      1      
iter:  25  14:52:20  -7.44  -4.71  -460.799558    2      1      

Converged after 25 iterations.

Dipole moment: (-93.883359, -51.901981, -0.367701) |e|*Ang

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

Kinetic:        +97.875104
Potential:     -256.906355
External:        +0.000000
XC:            -324.152473
Entropy (-ST):   -1.853296
Local:          +23.310815
--------------------------
Free energy:   -461.726206
Extrapolated:  -460.799558

Fermi level: -6.68802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75307    0.14603
  0   331     -6.72647    0.13221
  0   332     -6.67979    0.10654
  0   333     -6.64109    0.08551

  1   330     -6.75842    0.29736
  1   331     -6.75215    0.29113
  1   332     -6.73345    0.27185
  1   333     -6.59086    0.12203



Forces in eV/Ang:
  0 O    -0.00206   -0.02434    1.18695
  1 Rh    0.00936    0.01012   -0.96329
  2 Rh   -0.00594    0.00055    1.10320
  3 O    -1.20658    0.00084   -0.62665
  4 O     1.20364    0.00069   -0.62823
  5 O    -0.02081   -0.02080   -0.70812
  6 O     0.00567   -0.00985    0.66685
  7 Rh    0.01472   -0.02943   -0.05050
  8 Rh    0.06087    0.01461    0.16785
  9 O    -1.00689    0.00326    0.00624
 10 O     1.02463    0.00463    0.07191
 11 O     0.02624   -0.04997   -0.30410
 12 O    -0.03987   -0.07548    0.26448
 13 Rh    0.08083   -0.30938    0.04767
 14 Rh   -0.04162    0.26662   -0.03061
 15 O    -0.09834   -0.04846   -0.04568
 16 O     0.01464   -0.07596   -0.06003
 17 O     0.00200    0.15235   -0.03567
 18 O    -0.01467    0.01883   -0.01344
 19 Rh    0.22297   -0.13887    0.04606
 20 Rh   -0.17596   -0.09348   -0.09881
 21 O     0.10046    0.12472    0.05435
 22 O     0.05575   -0.18022   -0.03248
 23 O    -0.06189    0.12672   -0.07438
 24 O    -0.00172   -0.00330    1.21001
 25 Rh    0.00946   -0.01680   -0.94922
 26 Rh   -0.00653   -0.00081    1.08566
 27 O    -1.23509    0.01509   -0.63184
 28 O     1.23212    0.01529   -0.63335
 29 O    -0.01633    0.00160   -0.64240
 30 O     0.00717   -0.00130    0.74491
 31 Rh    0.02104    0.02326   -0.02843
 32 Rh    0.05055   -0.00677    0.18071
 33 O    -1.03134    0.02455   -0.02201
 34 O     1.05113    0.01629    0.03712
 35 O     0.00616    0.02024   -0.29011
 36 O     0.05171    0.14383    0.07868
 37 Rh    0.03579    0.11583    0.09234
 38 Rh    0.01664   -0.04681   -0.14508
 39 O    -0.03936    0.07800    0.05762
 40 O    -0.02335    0.26785   -0.11340
 41 O    -0.02188   -0.03049    0.03139
 42 O     0.00828    0.14152   -0.08427
 43 Rh    0.03161   -0.01300    0.06094
 44 Rh   -0.09932    0.15145   -0.48495
 45 O     0.11695   -0.23396    0.13956
 46 O    -0.05254    0.02731    0.18715
 47 O     0.04306   -0.11400    0.07716
 48 O    -0.00155    0.01935    1.18788
 49 Rh    0.00956    0.02158   -0.94714
 50 Rh   -0.00564   -0.00098    1.10245
 51 O    -1.23478   -0.01485   -0.63124
 52 O     1.23201   -0.01490   -0.63282
 53 O    -0.01961   -0.01939   -0.71098
 54 O     0.00577    0.02044    0.66686
 55 Rh    0.01551   -0.01932   -0.01224
 56 Rh    0.06291    0.09373    0.38140
 57 O    -1.04213   -0.00307    0.00844
 58 O     1.05933    0.00046    0.06508
 59 O     0.02799    0.09436   -0.26164
 60 O    -0.00962   -0.16007   -0.13541
 61 Rh   -0.04763   -0.00969   -0.07538
 62 Rh   -0.01476   -0.22963   -0.14157
 63 O     0.00601    0.05983   -0.00726
 64 O    -0.04145   -0.07900   -0.00596
 65 O     0.00491   -0.06355    0.03196
 66 O    -0.03310   -0.12490   -0.10843
 67 Rh   -0.12428    0.04585   -0.04791
 68 Rh   -0.13583    0.13114    0.13238
 69 O     0.02945    0.08192   -0.01227
 70 O     0.06434   -0.17001    0.14085
 71 O    -0.01398   -0.03331    0.19412
 72 N    -0.21165   -0.37576    0.10044
 73 O     0.10019    0.19923   -0.20320
 74 N     0.13702    0.24182    0.34188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.796842    3.846842   25.374543    ( 0.0000,  0.0000,  0.0000)
  73 O      3.305840    4.739682   22.999205    ( 0.0000,  0.0000,  0.0000)
  74 N      3.209807    4.369602   26.256221    ( 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  15:00:15  -3.18   +inf  -460.956456    3      1      
iter:   2  15:03:47  -2.68  -2.56  -465.594256    3      1      
iter:   3  15:07:19  -2.79  -1.74  -461.607784    3      1      
iter:   4  15:10:51  -3.44  -2.10  -460.821169    3      1      
iter:   5  15:14:23  -4.33  -3.17  -460.810760    2      1      
iter:   6  15:17:55  -4.62  -3.49  -460.806768    3      1      
iter:   7  15:21:27  -5.28  -3.49  -460.807767    2      1      
iter:   8  15:24:57  -5.40  -3.75  -460.805732    3      1      
iter:   9  15:28:30  -5.71  -3.79  -460.805676    2      1      
iter:  10  15:32:01  -5.84  -3.54  -460.805399    2      1      
iter:  11  15:35:33  -5.97  -3.86  -460.804819    2      1      
iter:  12  15:39:05  -5.49  -3.68  -460.805014    3      1      
iter:  13  15:42:36  -5.68  -4.08  -460.804554    2      1      
iter:  14  15:46:07  -5.76  -4.19  -460.804768    2      1      
iter:  15  15:49:39  -6.61  -4.30  -460.804842    2      1      
iter:  16  15:53:10  -6.74  -4.36  -460.804740    2      1      
iter:  17  15:56:42  -6.83  -4.48  -460.804752    2      1      
iter:  18  16:00:14  -7.10  -4.53  -460.804775    2      1      
iter:  19  16:03:46  -6.98  -4.54  -460.804563    2      1      
iter:  20  16:07:18  -7.09  -4.43  -460.804625    2      1      
iter:  21  16:10:51  -7.12  -4.78  -460.804680    2      1      
iter:  22  16:14:42  -7.18  -4.97  -460.804577    2      1      
iter:  23  16:18:35  -7.41  -4.90  -460.804606    2      1      

Converged after 23 iterations.

Dipole moment: (-93.883105, -51.902993, -0.353914) |e|*Ang

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

Kinetic:        +98.477021
Potential:     -257.404547
External:        +0.000000
XC:            -324.248152
Entropy (-ST):   -1.852353
Local:          +23.297248
--------------------------
Free energy:   -461.730782
Extrapolated:  -460.804606

Fermi level: -6.67555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74065    0.14605
  0   331     -6.71267    0.13150
  0   332     -6.66732    0.10654
  0   333     -6.62880    0.08560

  1   330     -6.74588    0.29729
  1   331     -6.73992    0.29136
  1   332     -6.72098    0.27184
  1   333     -6.57827    0.12192



Forces in eV/Ang:
  0 O    -0.00205   -0.02440    1.18915
  1 Rh    0.00938    0.01020   -0.96095
  2 Rh   -0.00594    0.00053    1.10215
  3 O    -1.20695    0.00085   -0.62648
  4 O     1.20402    0.00069   -0.62805
  5 O    -0.02081   -0.02076   -0.70846
  6 O     0.00564   -0.00980    0.66665
  7 Rh    0.01467   -0.02952   -0.04989
  8 Rh    0.06080    0.01440    0.16921
  9 O    -1.00685    0.00328    0.00650
 10 O     1.02463    0.00466    0.07218
 11 O     0.02625   -0.04997   -0.30417
 12 O    -0.03964   -0.07752    0.26530
 13 Rh    0.08063   -0.30963    0.04846
 14 Rh   -0.04157    0.26637   -0.03019
 15 O    -0.09830   -0.04849   -0.04520
 16 O     0.01456   -0.07597   -0.05923
 17 O     0.00233    0.15391   -0.03114
 18 O    -0.01450    0.01951   -0.01346
 19 Rh    0.22324   -0.13891    0.04491
 20 Rh   -0.17531   -0.11086   -0.09759
 21 O     0.09996    0.12540    0.05440
 22 O     0.05617   -0.17960   -0.03298
 23 O    -0.06216    0.12670   -0.07098
 24 O    -0.00171   -0.00320    1.21221
 25 Rh    0.00946   -0.01689   -0.94685
 26 Rh   -0.00652   -0.00082    1.08461
 27 O    -1.23544    0.01510   -0.63165
 28 O     1.23248    0.01530   -0.63316
 29 O    -0.01633    0.00151   -0.64240
 30 O     0.00712   -0.00131    0.74464
 31 Rh    0.02105    0.02324   -0.02787
 32 Rh    0.05064   -0.00638    0.18200
 33 O    -1.03129    0.02452   -0.02170
 34 O     1.05105    0.01625    0.03743
 35 O     0.00613    0.02032   -0.29018
 36 O     0.05161    0.14464    0.07867
 37 Rh    0.03618    0.11791    0.09071
 38 Rh    0.01663   -0.04689   -0.14499
 39 O    -0.03919    0.07823    0.05859
 40 O    -0.02360    0.26797   -0.11213
 41 O    -0.02402   -0.03329    0.03094
 42 O     0.00835    0.14186   -0.08486
 43 Rh    0.03002   -0.01205    0.05394
 44 Rh   -0.09044    0.16929   -0.84878
 45 O     0.11065   -0.22683    0.14328
 46 O    -0.04389    0.03934    0.19642
 47 O     0.04316   -0.11328    0.08295
 48 O    -0.00156    0.01933    1.19011
 49 Rh    0.00954    0.02161   -0.94483
 50 Rh   -0.00564   -0.00098    1.10143
 51 O    -1.23516   -0.01486   -0.63106
 52 O     1.23241   -0.01491   -0.63264
 53 O    -0.01960   -0.01943   -0.71097
 54 O     0.00574    0.02039    0.66664
 55 Rh    0.01552   -0.01927   -0.01161
 56 Rh    0.06287    0.09361    0.38213
 57 O    -1.04212   -0.00307    0.00865
 58 O     1.05930    0.00046    0.06528
 59 O     0.02800    0.09437   -0.26185
 60 O    -0.00944   -0.15964   -0.13394
 61 Rh   -0.04725   -0.01119   -0.07635
 62 Rh   -0.01473   -0.22958   -0.14102
 63 O     0.00571    0.05988   -0.00705
 64 O    -0.04117   -0.07882   -0.00562
 65 O     0.00534   -0.06356    0.03897
 66 O    -0.03290   -0.12483   -0.10838
 67 Rh   -0.12599    0.04366   -0.05054
 68 Rh   -0.13533    0.13617    0.13181
 69 O     0.03868    0.09285   -0.02961
 70 O     0.05842   -0.16497    0.12763
 71 O    -0.01411   -0.03434    0.19721
 72 N    -0.09185   -0.20965    0.32453
 73 O     0.05784    0.19875    0.20528
 74 N     0.02963    0.06280    0.07459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.800262    3.838128   25.377197    ( 0.0000,  0.0000,  0.0000)
  73 O      3.310642    4.755445   22.990170    ( 0.0000,  0.0000,  0.0000)
  74 N      3.204360    4.374457   26.254663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:48  -2.99   +inf  -460.852066    3      1      
iter:   2  16:55:41  -3.22  -2.89  -461.162719    3      1      
iter:   3  16:59:38  -3.39  -2.34  -461.253645    3      1      
iter:   4  17:03:35  -3.78  -2.21  -460.812457    3      1      
iter:   5  17:07:31  -4.34  -3.14  -460.810138    3      1      
iter:   6  17:11:27  -4.99  -3.63  -460.808977    2      1      
iter:   7  17:15:23  -5.31  -3.64  -460.807473    2      1      
iter:   8  17:19:18  -5.48  -4.06  -460.806519    2      1      
iter:   9  17:23:12  -6.00  -3.94  -460.807345    2      1      
iter:  10  17:27:05  -5.71  -4.02  -460.806835    2      1      
iter:  11  17:30:57  -5.50  -3.59  -460.806740    2      1      
iter:  12  17:34:50  -5.95  -4.51  -460.806547    2      1      
iter:  13  17:38:44  -6.46  -4.49  -460.806872    2      1      
iter:  14  17:42:38  -6.85  -4.51  -460.806725    2      1      
iter:  15  17:46:31  -6.97  -4.75  -460.806708    2      1      
iter:  16  17:50:24  -6.99  -4.82  -460.806684    2      1      
iter:  17  17:54:17  -7.11  -4.38  -460.806788    2      1      
iter:  18  17:58:06  -7.21  -4.57  -460.806644    2      1      
iter:  19  18:01:55  -7.54  -4.63  -460.806740    2      1      

Converged after 19 iterations.

Dipole moment: (-93.883022, -51.904146, -0.346383) |e|*Ang

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

Kinetic:        +99.107730
Potential:     -257.917282
External:        +0.000000
XC:            -324.361626
Entropy (-ST):   -1.851856
Local:          +23.290366
--------------------------
Free energy:   -461.732667
Extrapolated:  -460.806740

Fermi level: -6.66910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.73419    0.14605
  0   331     -6.70530    0.13100
  0   332     -6.66105    0.10664
  0   333     -6.62242    0.08564

  1   330     -6.73927    0.29714
  1   331     -6.73369    0.29159
  1   332     -6.71449    0.27180
  1   333     -6.57183    0.12193



Forces in eV/Ang:
  0 O    -0.00205   -0.02446    1.18960
  1 Rh    0.00942    0.01029   -0.96169
  2 Rh   -0.00594    0.00053    1.10047
  3 O    -1.20666    0.00086   -0.62690
  4 O     1.20373    0.00070   -0.62847
  5 O    -0.02081   -0.02074   -0.70875
  6 O     0.00570   -0.00980    0.66626
  7 Rh    0.01463   -0.02962   -0.05008
  8 Rh    0.06065    0.01421    0.16944
  9 O    -1.00688    0.00331    0.00636
 10 O     1.02469    0.00469    0.07203
 11 O     0.02624   -0.04998   -0.30440
 12 O    -0.03943   -0.07881    0.26537
 13 Rh    0.08046   -0.30989    0.04772
 14 Rh   -0.04159    0.26616   -0.03064
 15 O    -0.09846   -0.04853   -0.04538
 16 O     0.01465   -0.07600   -0.05940
 17 O     0.00220    0.15537   -0.03250
 18 O    -0.01441    0.02012   -0.01335
 19 Rh    0.22367   -0.13878    0.04484
 20 Rh   -0.17447   -0.12500   -0.09527
 21 O     0.09932    0.12626    0.05790
 22 O     0.05661   -0.17875   -0.03012
 23 O    -0.06235    0.12652   -0.06686
 24 O    -0.00171   -0.00309    1.21265
 25 Rh    0.00947   -0.01694   -0.94754
 26 Rh   -0.00652   -0.00083    1.08295
 27 O    -1.23512    0.01510   -0.63208
 28 O     1.23217    0.01530   -0.63361
 29 O    -0.01633    0.00140   -0.64242
 30 O     0.00717   -0.00130    0.74416
 31 Rh    0.02109    0.02328   -0.02810
 32 Rh    0.05069   -0.00588    0.18200
 33 O    -1.03131    0.02449   -0.02177
 34 O     1.05103    0.01620    0.03733
 35 O     0.00609    0.02043   -0.29039
 36 O     0.05162    0.14555    0.07795
 37 Rh    0.03696    0.11932    0.08888
 38 Rh    0.01652   -0.04697   -0.14564
 39 O    -0.03916    0.07857    0.05901
 40 O    -0.02380    0.26812   -0.11183
 41 O    -0.02619   -0.03596    0.03470
 42 O     0.00854    0.14249   -0.08494
 43 Rh    0.02840   -0.01231    0.04925
 44 Rh   -0.08535    0.18019   -1.12698
 45 O     0.10177   -0.21977    0.15219
 46 O    -0.03211    0.05397    0.21294
 47 O     0.04478   -0.11321    0.08895
 48 O    -0.00156    0.01929    1.19059
 49 Rh    0.00954    0.02159   -0.94561
 50 Rh   -0.00564   -0.00099    1.09980
 51 O    -1.23489   -0.01485   -0.63150
 52 O     1.23215   -0.01492   -0.63310
 53 O    -0.01959   -0.01945   -0.71083
 54 O     0.00580    0.02038    0.66621
 55 Rh    0.01556   -0.01926   -0.01176
 56 Rh    0.06276    0.09340    0.38154
 57 O    -1.04223   -0.00307    0.00846
 58 O     1.05937    0.00045    0.06507
 59 O     0.02801    0.09441   -0.26219
 60 O    -0.00926   -0.16026   -0.13327
 61 Rh   -0.04655   -0.01223   -0.07683
 62 Rh   -0.01477   -0.22961   -0.14126
 63 O     0.00525    0.05992   -0.00751
 64 O    -0.04082   -0.07858   -0.00625
 65 O     0.00551   -0.06345    0.04065
 66 O    -0.03279   -0.12448   -0.10821
 67 Rh   -0.12793    0.04244   -0.05137
 68 Rh   -0.13455    0.13697    0.12927
 69 O     0.05124    0.10955   -0.04906
 70 O     0.05025   -0.15733    0.11412
 71 O    -0.01404   -0.03506    0.20092
 72 N    -0.09859   -0.18140    0.26933
 73 O     0.05263    0.09083    0.52405
 74 N     0.05931    0.07041    0.08158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.801763    3.834023   25.378016    ( 0.0000,  0.0000,  0.0000)
  73 O      3.316044    4.766818   22.994857    ( 0.0000,  0.0000,  0.0000)
  74 N      3.201717    4.379382   26.254274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:40:24  -3.30   +inf  -460.947858    3      1      
iter:   2  18:44:19  -2.74  -2.53  -466.789334    3      1      
iter:   3  18:48:12  -2.92  -1.68  -460.938405    3      1      
iter:   4  18:52:05  -3.83  -2.54  -460.829547    3      1      
iter:   5  18:55:58  -4.35  -3.06  -460.816322    3      1      
iter:   6  18:59:51  -4.83  -3.38  -460.813742    3      1      
iter:   7  19:03:44  -5.37  -3.77  -460.812142    2      1      
iter:   8  19:07:38  -5.56  -3.87  -460.810993    3      1      
iter:   9  19:11:32  -6.17  -3.83  -460.811360    2      1      
iter:  10  19:15:28  -6.23  -4.07  -460.811104    2      1      
iter:  11  19:19:22  -5.92  -3.87  -460.810992    3      1      
iter:  12  19:23:18  -6.02  -3.94  -460.810465    2      1      
iter:  13  19:27:15  -6.21  -4.11  -460.810995    2      1      
iter:  14  19:31:11  -6.66  -4.16  -460.810801    2      1      
iter:  15  19:35:04  -6.77  -4.40  -460.810881    2      1      
iter:  16  19:38:59  -7.00  -4.30  -460.810886    2      1      
iter:  17  19:42:49  -7.41  -4.55  -460.810810    2      1      

Converged after 17 iterations.

Dipole moment: (-93.883844, -51.905525, -0.346007) |e|*Ang

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

Kinetic:        +98.323515
Potential:     -257.276045
External:        +0.000000
XC:            -324.224406
Entropy (-ST):   -1.852222
Local:          +23.292237
--------------------------
Free energy:   -461.736921
Extrapolated:  -460.810810

Fermi level: -6.67009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.73512    0.14602
  0   331     -6.70686    0.13131
  0   332     -6.66228    0.10678
  0   333     -6.62328    0.08557

  1   330     -6.74009    0.29697
  1   331     -6.73477    0.29168
  1   332     -6.71547    0.27179
  1   333     -6.57285    0.12196



Forces in eV/Ang:
  0 O    -0.00205   -0.02452    1.18902
  1 Rh    0.00949    0.01034   -0.96446
  2 Rh   -0.00595    0.00047    1.09715
  3 O    -1.20613    0.00086   -0.62695
  4 O     1.20319    0.00070   -0.62851
  5 O    -0.02072   -0.02079   -0.70819
  6 O     0.00595   -0.00986    0.66460
  7 Rh    0.01458   -0.02975   -0.05171
  8 Rh    0.06041    0.01403    0.16817
  9 O    -1.00658    0.00330    0.00579
 10 O     1.02444    0.00470    0.07142
 11 O     0.02621   -0.05001   -0.30491
 12 O    -0.03961   -0.07902    0.26487
 13 Rh    0.08035   -0.31032    0.04763
 14 Rh   -0.04170    0.26616   -0.03153
 15 O    -0.09850   -0.04857   -0.04550
 16 O     0.01461   -0.07605   -0.05980
 17 O     0.00226    0.15531   -0.03467
 18 O    -0.01437    0.02026   -0.01328
 19 Rh    0.22413   -0.13901    0.04427
 20 Rh   -0.17340   -0.12596   -0.09003
 21 O     0.09985    0.12731    0.05476
 22 O     0.05594   -0.17778   -0.03370
 23 O    -0.06208    0.12618   -0.06455
 24 O    -0.00170   -0.00298    1.21204
 25 Rh    0.00949   -0.01702   -0.95037
 26 Rh   -0.00652   -0.00081    1.07959
 27 O    -1.23456    0.01507   -0.63215
 28 O     1.23162    0.01528   -0.63367
 29 O    -0.01629    0.00131   -0.64183
 30 O     0.00741   -0.00129    0.74249
 31 Rh    0.02115    0.02323   -0.02972
 32 Rh    0.05071   -0.00549    0.18066
 33 O    -1.03099    0.02450   -0.02223
 34 O     1.05067    0.01619    0.03680
 35 O     0.00604    0.02053   -0.29117
 36 O     0.05156    0.14656    0.07808
 37 Rh    0.03837    0.11788    0.08792
 38 Rh    0.01630   -0.04680   -0.14588
 39 O    -0.03921    0.07875    0.05983
 40 O    -0.02388    0.26799   -0.11200
 41 O    -0.02779   -0.03670    0.03643
 42 O     0.00892    0.14337   -0.08465
 43 Rh    0.02661   -0.01424    0.04904
 44 Rh   -0.08781    0.18512   -0.97103
 45 O     0.09629   -0.21951    0.16473
 46 O    -0.02347    0.06368    0.23551
 47 O     0.04691   -0.11388    0.09038
 48 O    -0.00156    0.01926    1.19002
 49 Rh    0.00956    0.02164   -0.94846
 50 Rh   -0.00565   -0.00096    1.09652
 51 O    -1.23436   -0.01482   -0.63158
 52 O     1.23163   -0.01489   -0.63316
 53 O    -0.01953   -0.01940   -0.70979
 54 O     0.00604    0.02045    0.66451
 55 Rh    0.01562   -0.01913   -0.01332
 56 Rh    0.06257    0.09332    0.37980
 57 O    -1.04198   -0.00309    0.00791
 58 O     1.05908    0.00044    0.06446
 59 O     0.02796    0.09442   -0.26276
 60 O    -0.00937   -0.16189   -0.13277
 61 Rh   -0.04535   -0.01047   -0.07518
 62 Rh   -0.01492   -0.23000   -0.14171
 63 O     0.00481    0.06000   -0.00699
 64 O    -0.04055   -0.07817   -0.00617
 65 O     0.00560   -0.06273    0.04152
 66 O    -0.03277   -0.12439   -0.10806
 67 Rh   -0.12972    0.04339   -0.04920
 68 Rh   -0.13353    0.12796    0.13009
 69 O     0.06001    0.12210   -0.06595
 70 O     0.04570   -0.15469    0.10741
 71 O    -0.01384   -0.03439    0.20114
 72 N     0.00367   -0.09016    0.48752
 73 O     0.06195    0.13705    0.36852
 74 N    -0.04893   -0.05815   -0.13004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.802815    3.830726   25.382657    ( 0.0000,  0.0000,  0.0000)
  73 O      3.319983    4.773509   23.002632    ( 0.0000,  0.0000,  0.0000)
  74 N      3.199632    4.381887   26.252063    ( 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  20:17:19  -3.38   +inf  -460.909049    3      1      
iter:   2  20:21:13  -2.80  -2.54  -465.919835    3      1      
iter:   3  20:25:06  -3.17  -1.70  -460.887722    3      1      
iter:   4  20:28:59  -3.60  -2.70  -460.824111    3      1      
iter:   5  20:32:49  -4.18  -3.09  -460.818122    3      1      
iter:   6  20:36:42  -4.91  -3.66  -460.817484    2      1      
iter:   7  20:40:33  -5.12  -3.73  -460.815927    2      1      
iter:   8  20:44:26  -5.29  -4.03  -460.815579    3      1      
iter:   9  20:48:19  -5.34  -3.86  -460.815401    3      1      
iter:  10  20:52:13  -5.83  -4.11  -460.814880    2      1      
iter:  11  20:56:06  -5.89  -4.26  -460.815218    3      1      
iter:  12  20:59:59  -6.16  -4.10  -460.814930    2      1      
iter:  13  21:03:52  -6.59  -4.37  -460.814887    2      1      
iter:  14  21:07:45  -6.90  -4.16  -460.814922    2      1      
iter:  15  21:11:32  -7.12  -4.53  -460.815021    2      1      
iter:  16  21:15:21  -6.97  -4.59  -460.814782    2      1      
iter:  17  21:19:10  -7.05  -4.34  -460.814896    2      1      
iter:  18  21:22:59  -7.19  -4.57  -460.814895    2      1      
iter:  19  21:26:49  -7.09  -4.55  -460.814871    2      1      
iter:  20  21:30:30  -7.44  -4.39  -460.814886    2      1      

Converged after 20 iterations.

Dipole moment: (-93.884240, -51.905745, -0.355472) |e|*Ang

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

Kinetic:        +98.276710
Potential:     -257.224543
External:        +0.000000
XC:            -324.241833
Entropy (-ST):   -1.853087
Local:          +23.301323
--------------------------
Free energy:   -461.741430
Extrapolated:  -460.814886

Fermi level: -6.67767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74281    0.14608
  0   331     -6.71448    0.13134
  0   332     -6.66972    0.10670
  0   333     -6.63089    0.08559

  1   330     -6.74787    0.29717
  1   331     -6.74231    0.29165
  1   332     -6.72314    0.27189
  1   333     -6.58012    0.12168



Forces in eV/Ang:
  0 O    -0.00206   -0.02451    1.18851
  1 Rh    0.00950    0.01042   -0.96577
  2 Rh   -0.00595    0.00048    1.09769
  3 O    -1.20628    0.00087   -0.62813
  4 O     1.20333    0.00071   -0.62969
  5 O    -0.02078   -0.02084   -0.70867
  6 O     0.00569   -0.00983    0.66485
  7 Rh    0.01455   -0.02976   -0.05150
  8 Rh    0.06033    0.01403    0.16800
  9 O    -1.00700    0.00332    0.00523
 10 O     1.02490    0.00472    0.07088
 11 O     0.02655   -0.05003   -0.30515
 12 O    -0.03947   -0.07918    0.26466
 13 Rh    0.08019   -0.31030    0.04855
 14 Rh   -0.04169    0.26612   -0.03009
 15 O    -0.09869   -0.04859   -0.04595
 16 O     0.01473   -0.07606   -0.06037
 17 O     0.00232    0.15550   -0.03581
 18 O    -0.01413    0.02037   -0.01337
 19 Rh    0.22454   -0.13864    0.05078
 20 Rh   -0.17289   -0.12282   -0.09245
 21 O     0.09989    0.12741    0.05827
 22 O     0.05596   -0.17755   -0.03060
 23 O    -0.06244    0.12458   -0.07004
 24 O    -0.00170   -0.00294    1.21154
 25 Rh    0.00947   -0.01698   -0.95164
 26 Rh   -0.00652   -0.00084    1.08015
 27 O    -1.23469    0.01506   -0.63330
 28 O     1.23177    0.01527   -0.63484
 29 O    -0.01638    0.00126   -0.64215
 30 O     0.00710   -0.00130    0.74277
 31 Rh    0.02121    0.02323   -0.02960
 32 Rh    0.05079   -0.00533    0.17983
 33 O    -1.03151    0.02446   -0.02284
 34 O     1.05115    0.01616    0.03620
 35 O     0.00631    0.02054   -0.29140
 36 O     0.05159    0.14687    0.07912
 37 Rh    0.03911    0.11643    0.09062
 38 Rh    0.01619   -0.04695   -0.14429
 39 O    -0.03907    0.07901    0.05988
 40 O    -0.02416    0.26808   -0.11230
 41 O    -0.03111   -0.03889    0.03568
 42 O     0.00900    0.14364   -0.08524
 43 Rh    0.02438   -0.01608    0.05080
 44 Rh   -0.08433    0.20032   -0.72416
 45 O     0.09427   -0.21842    0.16786
 46 O    -0.01849    0.07091    0.24235
 47 O     0.04658   -0.11265    0.08261
 48 O    -0.00158    0.01923    1.18952
 49 Rh    0.00953    0.02154   -0.94979
 50 Rh   -0.00565   -0.00095    1.09709
 51 O    -1.23451   -0.01482   -0.63274
 52 O     1.23180   -0.01489   -0.63435
 53 O    -0.01959   -0.01936   -0.71018
 54 O     0.00576    0.02042    0.66476
 55 Rh    0.01569   -0.01915   -0.01317
 56 Rh    0.06251    0.09320    0.37915
 57 O    -1.04250   -0.00308    0.00724
 58 O     1.05955    0.00044    0.06380
 59 O     0.02831    0.09447   -0.26317
 60 O    -0.00922   -0.16229   -0.13292
 61 Rh   -0.04473   -0.00883   -0.07279
 62 Rh   -0.01489   -0.22993   -0.14012
 63 O     0.00462    0.05992   -0.00744
 64 O    -0.04045   -0.07808   -0.00690
 65 O     0.00591   -0.06214    0.04171
 66 O    -0.03249   -0.12408   -0.10809
 67 Rh   -0.13194    0.04379   -0.04217
 68 Rh   -0.13319    0.11771    0.13056
 69 O     0.06605    0.13148   -0.07032
 70 O     0.04327   -0.15221    0.10665
 71 O    -0.01396   -0.03420    0.19734
 72 N    -0.15645   -0.31394    0.04640
 73 O     0.03641    0.11442    0.07177
 74 N     0.17135    0.20054    0.30256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      2.799530    3.837267   25.384656    ( 0.0000,  0.0000,  0.0000)
  73 O      3.321210    4.775702   23.009035    ( 0.0000,  0.0000,  0.0000)
  74 N      3.205074    4.378151   26.255848    ( 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  21:39:07  -3.30   +inf  -460.875189    3      1      
iter:   2  21:43:01  -3.25  -2.76  -461.501139    3      1      
iter:   3  21:46:53  -3.28  -2.14  -461.231229    3      1      
iter:   4  21:50:46  -3.70  -2.25  -460.827034    3      1      
iter:   5  21:54:40  -4.42  -3.23  -460.817114    3      1      
iter:   6  21:58:34  -4.98  -3.71  -460.817126    2      1      
iter:   7  22:02:27  -5.28  -3.69  -460.815667    2      1      
iter:   8  22:06:22  -5.58  -4.15  -460.814851    2      1      
iter:   9  22:10:17  -6.01  -4.22  -460.814724    2      1      
iter:  10  22:14:11  -5.75  -4.07  -460.814928    2      1      
iter:  11  22:18:06  -6.11  -4.39  -460.814780    2      1      
