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

User:   hao@node035.cluster
Date:   Fri Dec  3 20:20:23 2021
Arch:   x86_64
Pid:    34526
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: 91.90 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               
          ORh   O   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh        O             
            O   ORh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.022029    3.645784   26.033520    ( 0.0000,  0.0000,  0.0000)
  73 O      3.284593    4.770919   23.014842    ( 0.0000,  0.0000,  0.0000)
  74 N      3.227911    4.537252   26.654851    ( 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  20:25:30  +0.78   +inf  -584.814258    3      1      
iter:   2  20:29:22  -0.13  -1.03  -539.591789    35     1      
iter:   3  20:33:17  +0.69  -1.09  -1177.435292    38     1      
iter:   4  20:37:11  -0.22  -0.79  -627.860732    38     1      
iter:   5  20:41:04  -0.30  -1.11  -474.947469    36     1      
iter:   6  20:44:58  -1.04  -1.40  -465.490391    3      1      
iter:   7  20:48:50  -0.93  -1.47  -476.411246    36     1      
iter:   8  20:52:33  -1.48  -1.36  -468.453088    3      1      
iter:   9  20:56:28  -1.84  -1.45  -465.384286    36     1      
iter:  10  21:00:22  -1.75  -1.46  -469.318841    3      1      
iter:  11  21:04:15  -1.82  -1.42  -462.299875    33     1      
iter:  12  21:08:01  -2.26  -1.57  -461.395076    3      1      
iter:  13  21:11:56  -2.21  -1.61  -461.122603    3      1      
iter:  14  21:15:48  -2.31  -1.69  -461.341020    2      1      
iter:  15  21:19:39  -2.07  -1.73  -462.052527    3      1      
iter:  16  21:23:25  -2.05  -1.86  -462.702968    3      1      
iter:  17  21:27:19  -2.11  -1.82  -462.885268    3      1      
iter:  18  21:31:12  -2.49  -1.86  -461.070202    3      1      
iter:  19  21:34:51  -2.68  -2.28  -461.231431    3      1      
iter:  20  21:38:34  -2.81  -2.21  -461.054604    3      1      
iter:  21  21:42:28  -3.04  -2.35  -460.995804    3      1      
iter:  22  21:46:21  -2.93  -2.43  -460.931276    3      1      
iter:  23  21:50:14  -2.92  -2.65  -461.199153    2      1      
iter:  24  21:54:07  -3.50  -2.30  -460.931153    3      1      
iter:  25  21:58:00  -3.64  -2.78  -460.919946    2      1      
iter:  26  22:01:52  -3.85  -2.88  -460.936227    3      1      
iter:  27  22:05:33  -3.66  -2.81  -460.918473    3      1      
iter:  28  22:09:17  -4.05  -3.29  -460.919394    2      1      
iter:  29  22:13:00  -4.38  -3.34  -460.918883    2      1      
iter:  30  22:16:42  -4.59  -3.36  -460.919109    2      1      
iter:  31  22:20:23  -4.65  -3.38  -460.920637    3      1      
iter:  32  22:24:01  -4.71  -3.48  -460.919595    2      1      
iter:  33  22:27:44  -4.86  -3.46  -460.919533    2      1      
iter:  34  22:31:26  -5.15  -3.68  -460.919741    2      1      
iter:  35  22:35:04  -5.21  -3.73  -460.919602    2      1      
iter:  36  22:38:33  -5.33  -3.86  -460.919759    2      1      
iter:  37  22:42:02  -5.55  -3.95  -460.920119    2      1      
iter:  38  22:45:31  -5.69  -4.01  -460.919975    2      1      
iter:  39  22:49:12  -5.80  -4.12  -460.919819    2      1      
iter:  40  22:52:53  -5.86  -4.21  -460.920286    2      1      
iter:  41  22:56:35  -6.08  -4.44  -460.920220    2      1      
iter:  42  23:00:16  -6.26  -4.45  -460.920169    2      1      
iter:  43  23:03:57  -6.43  -4.61  -460.920211    2      1      
iter:  44  23:07:38  -6.58  -4.56  -460.920218    2      1      
iter:  45  23:11:19  -6.72  -4.61  -460.920128    2      1      
iter:  46  23:14:52  -6.88  -4.69  -460.920184    2      1      
iter:  47  23:18:29  -7.03  -4.72  -460.920192    2      1      
iter:  48  23:22:11  -7.14  -4.70  -460.920167    2      1      
iter:  49  23:25:52  -7.28  -4.82  -460.920148    2      1      
iter:  50  23:29:30  -7.42  -4.89  -460.920185    2      1      

Converged after 50 iterations.

Dipole moment: (-93.874384, -51.900582, -0.363081) |e|*Ang

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

Kinetic:        +95.671105
Potential:     -255.211175
External:        +0.000000
XC:            -323.771229
Entropy (-ST):   -1.853331
Local:          +23.317780
--------------------------
Free energy:   -461.846851
Extrapolated:  -460.920185

Fermi level: -6.68427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74855    0.14564
  0   331     -6.72554    0.13372
  0   332     -6.67648    0.10678
  0   333     -6.63729    0.08548

  1   330     -6.75528    0.29796
  1   331     -6.74831    0.29104
  1   332     -6.72917    0.27129
  1   333     -6.58651    0.12149



Forces in eV/Ang:
  0 O    -0.00201   -0.02442    1.19051
  1 Rh    0.00914    0.01028   -0.96259
  2 Rh   -0.00591    0.00053    1.09782
  3 O    -1.20713    0.00087   -0.62667
  4 O     1.20422    0.00070   -0.62824
  5 O    -0.02082   -0.02091   -0.70806
  6 O     0.00568   -0.00982    0.66446
  7 Rh    0.01502   -0.02967   -0.05093
  8 Rh    0.06155    0.01475    0.16825
  9 O    -1.00706    0.00331    0.00578
 10 O     1.02451    0.00469    0.07144
 11 O     0.02595   -0.04986   -0.30443
 12 O    -0.03976   -0.07655    0.26425
 13 Rh    0.08192   -0.31008    0.04934
 14 Rh   -0.04155    0.26641   -0.03015
 15 O    -0.09855   -0.04866   -0.04555
 16 O     0.01517   -0.07598   -0.05929
 17 O     0.00246    0.15585   -0.03601
 18 O    -0.01486    0.01939   -0.01538
 19 Rh    0.22081   -0.14058    0.05715
 20 Rh   -0.17836   -0.11523   -0.08313
 21 O     0.10024    0.12902    0.04979
 22 O     0.05641   -0.17781   -0.03530
 23 O    -0.06058    0.12616   -0.07717
 24 O    -0.00177   -0.00306    1.21360
 25 Rh    0.00956   -0.01677   -0.94847
 26 Rh   -0.00653   -0.00084    1.08034
 27 O    -1.23559    0.01511   -0.63188
 28 O     1.23258    0.01528   -0.63333
 29 O    -0.01620    0.00127   -0.64191
 30 O     0.00731   -0.00128    0.74252
 31 Rh    0.02097    0.02316   -0.02898
 32 Rh    0.05043   -0.00562    0.18025
 33 O    -1.03136    0.02450   -0.02240
 34 O     1.05127    0.01630    0.03686
 35 O     0.00603    0.02043   -0.29042
 36 O     0.05138    0.14636    0.07990
 37 Rh    0.02870    0.10871    0.09311
 38 Rh    0.01725   -0.04676   -0.14444
 39 O    -0.03868    0.07791    0.05864
 40 O    -0.02339    0.26899   -0.11070
 41 O    -0.01096   -0.04272    0.05426
 42 O     0.00784    0.14348   -0.08617
 43 Rh    0.03665   -0.01720    0.06151
 44 Rh   -0.10552    0.20913   -0.41405
 45 O     0.08221   -0.19000    0.18843
 46 O    -0.03221    0.03999    0.21975
 47 O     0.04328   -0.11380    0.07723
 48 O    -0.00152    0.01922    1.19149
 49 Rh    0.00953    0.02146   -0.94658
 50 Rh   -0.00561   -0.00098    1.09713
 51 O    -1.23538   -0.01487   -0.63130
 52 O     1.23255   -0.01490   -0.63280
 53 O    -0.01957   -0.01919   -0.70994
 54 O     0.00577    0.02041    0.66442
 55 Rh    0.01532   -0.01918   -0.01267
 56 Rh    0.06379    0.09267    0.37999
 57 O    -1.04223   -0.00311    0.00778
 58 O     1.05960    0.00036    0.06451
 59 O     0.02775    0.09435   -0.26235
 60 O    -0.01010   -0.16335   -0.13406
 61 Rh   -0.05238   -0.00087   -0.07263
 62 Rh   -0.01467   -0.23013   -0.14072
 63 O     0.00572    0.06069   -0.00764
 64 O    -0.04021   -0.07934   -0.00513
 65 O     0.00473   -0.06098    0.04150
 66 O    -0.03347   -0.12371   -0.10950
 67 Rh   -0.11973    0.04466   -0.03346
 68 Rh   -0.13603    0.10740    0.13836
 69 O     0.05103    0.10269   -0.03779
 70 O     0.03514   -0.12743    0.08535
 71 O    -0.01360   -0.03382    0.18726
 72 N     0.07111    0.07167    0.11940
 73 O     0.03884   -0.03907    0.01189
 74 N    -0.01463   -0.02596   -0.02761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.022464    3.646567   26.032702    ( 0.0000,  0.0000,  0.0000)
  73 O      3.285058    4.770508   23.014951    ( 0.0000,  0.0000,  0.0000)
  74 N      3.227226    4.536819   26.652583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:53  -4.50   +inf  -460.936677    3      1      
iter:   2  23:48:21  -3.46  -2.87  -462.032452    3      1      
iter:   3  23:51:57  -3.64  -2.05  -460.940897    3      1      
iter:   4  23:55:39  -4.44  -2.94  -460.921758    3      1      
iter:   5  23:59:25  -5.22  -3.84  -460.920928    2      1      
iter:   6  00:03:06  -5.76  -4.07  -460.921070    2      1      
iter:   7  00:06:48  -5.78  -4.01  -460.919831    2      1      
iter:   8  00:10:30  -6.19  -4.38  -460.920285    2      1      
iter:   9  00:14:11  -6.44  -4.19  -460.920084    2      1      
iter:  10  00:17:42  -6.48  -4.33  -460.920097    2      1      
iter:  11  00:21:10  -6.32  -4.36  -460.920096    2      1      
iter:  12  00:24:45  -6.75  -4.31  -460.920009    2      1      
iter:  13  00:28:26  -7.17  -4.63  -460.919918    2      1      
iter:  14  00:32:08  -7.69  -4.76  -460.920034    2      1      

Converged after 14 iterations.

Dipole moment: (-93.874248, -51.899677, -0.371020) |e|*Ang

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

Kinetic:        +96.341661
Potential:     -255.788956
External:        +0.000000
XC:            -323.859006
Entropy (-ST):   -1.853321
Local:          +23.312927
--------------------------
Free energy:   -461.846695
Extrapolated:  -460.920034

Fermi level: -6.69056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75480    0.14562
  0   331     -6.73202    0.13382
  0   332     -6.68283    0.10682
  0   333     -6.64354    0.08546

  1   330     -6.76150    0.29790
  1   331     -6.75461    0.29105
  1   332     -6.73543    0.27126
  1   333     -6.59287    0.12156



Forces in eV/Ang:
  0 O    -0.00200   -0.02443    1.19064
  1 Rh    0.00915    0.01028   -0.96246
  2 Rh   -0.00592    0.00055    1.10143
  3 O    -1.20633    0.00086   -0.62624
  4 O     1.20341    0.00070   -0.62780
  5 O    -0.02080   -0.02088   -0.70810
  6 O     0.00577   -0.00982    0.66477
  7 Rh    0.01503   -0.02968   -0.05133
  8 Rh    0.06152    0.01473    0.16802
  9 O    -1.00684    0.00332    0.00585
 10 O     1.02431    0.00469    0.07148
 11 O     0.02590   -0.04984   -0.30490
 12 O    -0.03981   -0.07648    0.26411
 13 Rh    0.08191   -0.31004    0.04890
 14 Rh   -0.04155    0.26636   -0.03103
 15 O    -0.09844   -0.04866   -0.04586
 16 O     0.01502   -0.07600   -0.05977
 17 O     0.00248    0.15592   -0.03650
 18 O    -0.01485    0.01945   -0.01465
 19 Rh    0.22088   -0.14052    0.05203
 20 Rh   -0.17833   -0.11527   -0.09012
 21 O     0.10044    0.12894    0.04741
 22 O     0.05614   -0.17791   -0.03762
 23 O    -0.06063    0.12588   -0.08127
 24 O    -0.00176   -0.00307    1.21379
 25 Rh    0.00957   -0.01672   -0.94834
 26 Rh   -0.00653   -0.00084    1.08394
 27 O    -1.23482    0.01511   -0.63142
 28 O     1.23180    0.01528   -0.63287
 29 O    -0.01618    0.00127   -0.64201
 30 O     0.00740   -0.00127    0.74283
 31 Rh    0.02098    0.02326   -0.02940
 32 Rh    0.05042   -0.00562    0.18003
 33 O    -1.03112    0.02450   -0.02231
 34 O     1.05104    0.01630    0.03691
 35 O     0.00597    0.02043   -0.29086
 36 O     0.05137    0.14636    0.07979
 37 Rh    0.02883    0.10914    0.09284
 38 Rh    0.01719   -0.04674   -0.14547
 39 O    -0.03869    0.07790    0.05835
 40 O    -0.02342    0.26903   -0.11129
 41 O    -0.01089   -0.04264    0.05518
 42 O     0.00783    0.14351   -0.08553
 43 Rh    0.03643   -0.01704    0.05713
 44 Rh   -0.10574    0.20934   -0.41499
 45 O     0.08224   -0.19079    0.18620
 46 O    -0.03205    0.03993    0.21843
 47 O     0.04320   -0.11360    0.07280
 48 O    -0.00151    0.01923    1.19163
 49 Rh    0.00954    0.02141   -0.94645
 50 Rh   -0.00561   -0.00100    1.10074
 51 O    -1.23461   -0.01486   -0.63085
 52 O     1.23177   -0.01490   -0.63235
 53 O    -0.01956   -0.01921   -0.71002
 54 O     0.00586    0.02040    0.66472
 55 Rh    0.01533   -0.01927   -0.01308
 56 Rh    0.06376    0.09267    0.37983
 57 O    -1.04200   -0.00309    0.00790
 58 O     1.05939    0.00038    0.06460
 59 O     0.02769    0.09435   -0.26285
 60 O    -0.01015   -0.16342   -0.13423
 61 Rh   -0.05226   -0.00133   -0.07293
 62 Rh   -0.01469   -0.23013   -0.14152
 63 O     0.00572    0.06069   -0.00795
 64 O    -0.04024   -0.07935   -0.00559
 65 O     0.00470   -0.06106    0.04101
 66 O    -0.03351   -0.12386   -0.10885
 67 Rh   -0.12001    0.04448   -0.03775
 68 Rh   -0.13593    0.10754    0.13203
 69 O     0.05052    0.10293   -0.03906
 70 O     0.03590   -0.12787    0.08520
 71 O    -0.01362   -0.03377    0.18385
 72 N     0.02336   -0.13534   -0.03243
 73 O     0.04112   -0.04058   -0.00076
 74 N     0.03772    0.19622    0.11317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.022566    3.645934   26.030937    ( 0.0000,  0.0000,  0.0000)
  73 O      3.285518    4.770102   23.014972    ( 0.0000,  0.0000,  0.0000)
  74 N      3.226920    4.537884   26.651360    ( 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  02:17:12  -4.51   +inf  -460.949477    3      1      
iter:   2  02:20:55  -3.29  -2.77  -462.705976    3      1      
iter:   3  02:24:36  -3.59  -1.93  -460.929292    2      1      
iter:   4  02:28:07  -4.26  -3.20  -460.920651    2      1      
iter:   5  02:31:49  -4.83  -4.08  -460.921007    2      1      
iter:   6  02:35:30  -5.37  -4.10  -460.920555    2      1      
iter:   7  02:39:13  -5.68  -4.36  -460.920162    2      1      
iter:   8  02:42:46  -6.19  -4.09  -460.920185    3      1      
iter:   9  02:46:15  -6.09  -4.52  -460.920090    2      1      
iter:  10  02:49:44  -6.46  -4.38  -460.920064    2      1      
iter:  11  02:53:19  -6.74  -4.57  -460.920210    2      1      
iter:  12  02:57:00  -7.34  -4.73  -460.920141    2      1      
iter:  13  03:00:41  -7.66  -4.72  -460.920040    2      1      

Converged after 13 iterations.

Dipole moment: (-93.875188, -51.901568, -0.356003) |e|*Ang

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

Kinetic:        +95.949630
Potential:     -255.457039
External:        +0.000000
XC:            -323.790904
Entropy (-ST):   -1.853459
Local:          +23.305004
--------------------------
Free energy:   -461.846770
Extrapolated:  -460.920040

Fermi level: -6.67778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74218    0.14570
  0   331     -6.71847    0.13341
  0   332     -6.66977    0.10666
  0   333     -6.63090    0.08554

  1   330     -6.74895    0.29812
  1   331     -6.74180    0.29102
  1   332     -6.72276    0.27138
  1   333     -6.57972    0.12124



Forces in eV/Ang:
  0 O    -0.00201   -0.02440    1.19107
  1 Rh    0.00911    0.01027   -0.96133
  2 Rh   -0.00589    0.00051    1.09817
  3 O    -1.20686    0.00086   -0.62700
  4 O     1.20396    0.00069   -0.62857
  5 O    -0.02086   -0.02095   -0.70764
  6 O     0.00551   -0.00985    0.66588
  7 Rh    0.01506   -0.02971   -0.04928
  8 Rh    0.06159    0.01471    0.17022
  9 O    -1.00719    0.00331    0.00686
 10 O     1.02468    0.00468    0.07254
 11 O     0.02609   -0.04987   -0.30412
 12 O    -0.03978   -0.07689    0.26517
 13 Rh    0.08181   -0.31006    0.05143
 14 Rh   -0.04153    0.26630   -0.02865
 15 O    -0.09821   -0.04867   -0.04488
 16 O     0.01480   -0.07601   -0.05859
 17 O     0.00254    0.15536   -0.03367
 18 O    -0.01477    0.01886   -0.01605
 19 Rh    0.22053   -0.14045    0.06540
 20 Rh   -0.17833   -0.11448   -0.07674
 21 O     0.09906    0.12896    0.05388
 22 O     0.05752   -0.17783   -0.03138
 23 O    -0.06056    0.12618   -0.07185
 24 O    -0.00176   -0.00306    1.21419
 25 Rh    0.00952   -0.01676   -0.94722
 26 Rh   -0.00651   -0.00082    1.08067
 27 O    -1.23535    0.01508   -0.63219
 28 O     1.23235    0.01526   -0.63366
 29 O    -0.01625    0.00128   -0.64156
 30 O     0.00712   -0.00127    0.74398
 31 Rh    0.02101    0.02317   -0.02733
 32 Rh    0.05053   -0.00560    0.18237
 33 O    -1.03150    0.02448   -0.02140
 34 O     1.05142    0.01628    0.03786
 35 O     0.00613    0.02046   -0.29022
 36 O     0.05145    0.14634    0.08107
 37 Rh    0.02885    0.10884    0.09501
 38 Rh    0.01722   -0.04668   -0.14290
 39 O    -0.03839    0.07791    0.05898
 40 O    -0.02372    0.26901   -0.11039
 41 O    -0.01172   -0.04252    0.05420
 42 O     0.00784    0.14359   -0.08725
 43 Rh    0.03637   -0.01670    0.06797
 44 Rh   -0.10534    0.20838   -0.40088
 45 O     0.08230   -0.19136    0.18738
 46 O    -0.03168    0.04017    0.21991
 47 O     0.04376   -0.11381    0.08313
 48 O    -0.00152    0.01921    1.19205
 49 Rh    0.00950    0.02147   -0.94533
 50 Rh   -0.00559   -0.00098    1.09749
 51 O    -1.23514   -0.01483   -0.63161
 52 O     1.23232   -0.01487   -0.63311
 53 O    -0.01961   -0.01919   -0.70956
 54 O     0.00559    0.02042    0.66585
 55 Rh    0.01536   -0.01915   -0.01100
 56 Rh    0.06384    0.09270    0.38210
 57 O    -1.04236   -0.00307    0.00883
 58 O     1.05975    0.00040    0.06557
 59 O     0.02787    0.09436   -0.26206
 60 O    -0.01009   -0.16298   -0.13323
 61 Rh   -0.05219   -0.00101   -0.07081
 62 Rh   -0.01465   -0.23013   -0.13921
 63 O     0.00600    0.06068   -0.00723
 64 O    -0.04055   -0.07935   -0.00470
 65 O     0.00485   -0.06062    0.04392
 66 O    -0.03331   -0.12358   -0.11009
 67 Rh   -0.11990    0.04420   -0.02703
 68 Rh   -0.13607    0.10738    0.14437
 69 O     0.05024    0.10329   -0.03697
 70 O     0.03659   -0.12852    0.08732
 71 O    -0.01357   -0.03362    0.19225
 72 N     0.05735    0.01534    0.08482
 73 O     0.04139   -0.04276    0.01562
 74 N    -0.00089    0.03805    0.01013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.023045    3.646014   26.028449    ( 0.0000,  0.0000,  0.0000)
  73 O      3.286459    4.769265   23.015212    ( 0.0000,  0.0000,  0.0000)
  74 N      3.225948    4.538617   26.647948    ( 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  04:07:16  -4.10   +inf  -461.093741    3      1      
iter:   2  04:10:42  -2.63  -2.45  -469.270727    2      1      
iter:   3  04:14:11  -2.86  -1.61  -460.950000    3      1      
iter:   4  04:17:48  -3.86  -3.00  -460.927297    3      1      
iter:   5  04:21:25  -4.21  -3.32  -460.922183    2      1      
iter:   6  04:25:01  -4.76  -3.90  -460.921438    2      1      
iter:   7  04:28:31  -5.44  -3.97  -460.921057    2      1      
iter:   8  04:32:07  -5.82  -4.07  -460.920221    2      1      
iter:   9  04:35:44  -6.28  -4.12  -460.920529    2      1      
iter:  10  04:39:20  -6.71  -4.37  -460.920307    2      1      
iter:  11  04:42:45  -6.71  -4.32  -460.920193    2      1      
iter:  12  04:46:08  -6.89  -4.54  -460.919934    2      1      
iter:  13  04:49:33  -6.94  -4.25  -460.920097    2      1      
iter:  14  04:53:06  -7.33  -4.61  -460.920071    2      1      
iter:  15  04:56:42  -7.53  -4.90  -460.919994    2      1      

Converged after 15 iterations.

Dipole moment: (-93.874943, -51.900452, -0.364195) |e|*Ang

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

Kinetic:        +96.032738
Potential:     -255.531478
External:        +0.000000
XC:            -323.803093
Entropy (-ST):   -1.853440
Local:          +23.308559
--------------------------
Free energy:   -461.846714
Extrapolated:  -460.919994

Fermi level: -6.68536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74966    0.14565
  0   331     -6.72655    0.13368
  0   332     -6.67754    0.10677
  0   333     -6.63837    0.08547

  1   330     -6.75633    0.29792
  1   331     -6.74952    0.29116
  1   332     -6.73029    0.27132
  1   333     -6.58755    0.12145



Forces in eV/Ang:
  0 O    -0.00201   -0.02445    1.19028
  1 Rh    0.00916    0.01026   -0.96348
  2 Rh   -0.00588    0.00049    1.09767
  3 O    -1.20631    0.00086   -0.62642
  4 O     1.20340    0.00070   -0.62802
  5 O    -0.02081   -0.02095   -0.70803
  6 O     0.00574   -0.00989    0.66298
  7 Rh    0.01504   -0.02967   -0.05302
  8 Rh    0.06152    0.01466    0.16719
  9 O    -1.00682    0.00331    0.00574
 10 O     1.02430    0.00468    0.07135
 11 O     0.02600   -0.04993   -0.30574
 12 O    -0.03987   -0.07646    0.26407
 13 Rh    0.08184   -0.31001    0.04917
 14 Rh   -0.04157    0.26633   -0.03069
 15 O    -0.09849   -0.04866   -0.04546
 16 O     0.01505   -0.07600   -0.05940
 17 O     0.00263    0.15537   -0.03568
 18 O    -0.01489    0.01895   -0.01528
 19 Rh    0.22087   -0.14055    0.05661
 20 Rh   -0.17821   -0.11359   -0.08396
 21 O     0.09961    0.12893    0.04878
 22 O     0.05694   -0.17796   -0.03637
 23 O    -0.06058    0.12621   -0.07709
 24 O    -0.00176   -0.00308    1.21337
 25 Rh    0.00956   -0.01675   -0.94938
 26 Rh   -0.00650   -0.00083    1.08015
 27 O    -1.23479    0.01507   -0.63164
 28 O     1.23178    0.01525   -0.63313
 29 O    -0.01621    0.00127   -0.64191
 30 O     0.00737   -0.00128    0.74104
 31 Rh    0.02101    0.02313   -0.03114
 32 Rh    0.05049   -0.00566    0.17915
 33 O    -1.03114    0.02444   -0.02246
 34 O     1.05105    0.01624    0.03673
 35 O     0.00604    0.02043   -0.29181
 36 O     0.05134    0.14629    0.07977
 37 Rh    0.02912    0.10876    0.09291
 38 Rh    0.01716   -0.04677   -0.14500
 39 O    -0.03880    0.07786    0.05892
 40 O    -0.02334    0.26890   -0.11096
 41 O    -0.01166   -0.04238    0.05451
 42 O     0.00797    0.14353   -0.08609
 43 Rh    0.03605   -0.01698    0.06039
 44 Rh   -0.10519    0.20811   -0.40423
 45 O     0.08188   -0.19282    0.18476
 46 O    -0.03083    0.04032    0.21905
 47 O     0.04395   -0.11388    0.07672
 48 O    -0.00152    0.01926    1.19127
 49 Rh    0.00954    0.02146   -0.94749
 50 Rh   -0.00558   -0.00094    1.09699
 51 O    -1.23457   -0.01483   -0.63107
 52 O     1.23174   -0.01487   -0.63261
 53 O    -0.01957   -0.01915   -0.70999
 54 O     0.00583    0.02048    0.66296
 55 Rh    0.01537   -0.01914   -0.01482
 56 Rh    0.06377    0.09279    0.37906
 57 O    -1.04201   -0.00302    0.00776
 58 O     1.05938    0.00045    0.06443
 59 O     0.02778    0.09443   -0.26371
 60 O    -0.01017   -0.16328   -0.13437
 61 Rh   -0.05197   -0.00101   -0.07304
 62 Rh   -0.01469   -0.23005   -0.14120
 63 O     0.00563    0.06071   -0.00732
 64 O    -0.04021   -0.07925   -0.00503
 65 O     0.00486   -0.06069    0.04157
 66 O    -0.03345   -0.12352   -0.10957
 67 Rh   -0.12037    0.04451   -0.03487
 68 Rh   -0.13589    0.10706    0.13791
 69 O     0.04870    0.10350   -0.03796
 70 O     0.03863   -0.12997    0.08826
 71 O    -0.01353   -0.03370    0.18802
 72 N     0.05377    0.00579    0.06260
 73 O     0.04222   -0.04349   -0.00015
 74 N    -0.00191    0.04950    0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.024025    3.646082   26.023137    ( 0.0000,  0.0000,  0.0000)
  73 O      3.288459    4.767516   23.015535    ( 0.0000,  0.0000,  0.0000)
  74 N      3.223943    4.540296   26.640888    ( 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  05:42:22  -3.73   +inf  -460.941946    3      1      
iter:   2  05:45:59  -3.44  -2.86  -462.039144    3      1      
iter:   3  05:49:35  -3.73  -2.03  -460.926016    3      1      
iter:   4  05:53:06  -4.25  -3.17  -460.921047    3      1      
iter:   5  05:56:41  -4.98  -4.04  -460.920353    2      1      
iter:   6  06:00:15  -5.52  -4.08  -460.920759    2      1      
iter:   7  06:03:50  -5.75  -4.20  -460.919942    2      1      
iter:   8  06:07:22  -6.14  -4.30  -460.920303    2      1      
iter:   9  06:10:57  -6.41  -4.40  -460.920151    2      1      
iter:  10  06:14:32  -6.70  -4.54  -460.920244    2      1      
iter:  11  06:18:07  -7.20  -4.36  -460.920165    2      1      
iter:  12  06:21:36  -7.36  -4.86  -460.920223    2      1      
iter:  13  06:25:11  -7.19  -4.64  -460.920037    2      1      
iter:  14  06:28:42  -7.52  -4.77  -460.920197    2      1      

Converged after 14 iterations.

Dipole moment: (-93.874816, -51.900185, -0.364044) |e|*Ang

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

Kinetic:        +96.059931
Potential:     -255.552465
External:        +0.000000
XC:            -323.809857
Entropy (-ST):   -1.853312
Local:          +23.308850
--------------------------
Free energy:   -461.846853
Extrapolated:  -460.920197

Fermi level: -6.68500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74927    0.14564
  0   331     -6.72645    0.13381
  0   332     -6.67725    0.10681
  0   333     -6.63799    0.08547

  1   330     -6.75593    0.29789
  1   331     -6.74903    0.29104
  1   332     -6.72989    0.27128
  1   333     -6.58721    0.12148



Forces in eV/Ang:
  0 O    -0.00201   -0.02441    1.19001
  1 Rh    0.00917    0.01026   -0.96221
  2 Rh   -0.00591    0.00051    1.09996
  3 O    -1.20650    0.00086   -0.62621
  4 O     1.20359    0.00069   -0.62779
  5 O    -0.02080   -0.02092   -0.70725
  6 O     0.00577   -0.00986    0.66531
  7 Rh    0.01498   -0.02966   -0.05040
  8 Rh    0.06142    0.01469    0.16889
  9 O    -1.00678    0.00331    0.00626
 10 O     1.02430    0.00468    0.07188
 11 O     0.02592   -0.04987   -0.30433
 12 O    -0.03970   -0.07635    0.26479
 13 Rh    0.08178   -0.30996    0.04919
 14 Rh   -0.04159    0.26634   -0.03086
 15 O    -0.09839   -0.04865   -0.04579
 16 O     0.01492   -0.07599   -0.05970
 17 O     0.00253    0.15569   -0.03604
 18 O    -0.01480    0.01926   -0.01528
 19 Rh    0.22117   -0.14061    0.05523
 20 Rh   -0.17776   -0.11370   -0.08530
 21 O     0.10012    0.12881    0.04897
 22 O     0.05630   -0.17804   -0.03655
 23 O    -0.06045    0.12610   -0.07766
 24 O    -0.00176   -0.00309    1.21314
 25 Rh    0.00955   -0.01678   -0.94809
 26 Rh   -0.00652   -0.00083    1.08244
 27 O    -1.23500    0.01507   -0.63141
 28 O     1.23199    0.01525   -0.63288
 29 O    -0.01619    0.00129   -0.64123
 30 O     0.00739   -0.00128    0.74337
 31 Rh    0.02099    0.02318   -0.02838
 32 Rh    0.05045   -0.00571    0.18109
 33 O    -1.03110    0.02451   -0.02194
 34 O     1.05100    0.01630    0.03726
 35 O     0.00596    0.02042   -0.29026
 36 O     0.05143    0.14616    0.08043
 37 Rh    0.02955    0.10905    0.09334
 38 Rh    0.01711   -0.04674   -0.14528
 39 O    -0.03869    0.07795    0.05839
 40 O    -0.02351    0.26889   -0.11141
 41 O    -0.01265   -0.04220    0.05430
 42 O     0.00808    0.14336   -0.08624
 43 Rh    0.03547   -0.01709    0.06062
 44 Rh   -0.10484    0.20692   -0.40082
 45 O     0.08505   -0.19581    0.18188
 46 O    -0.03281    0.04053    0.21940
 47 O     0.04494   -0.11379    0.07621
 48 O    -0.00152    0.01923    1.19099
 49 Rh    0.00954    0.02148   -0.94619
 50 Rh   -0.00561   -0.00096    1.09925
 51 O    -1.23478   -0.01483   -0.63084
 52 O     1.23195   -0.01486   -0.63235
 53 O    -0.01955   -0.01918   -0.70926
 54 O     0.00586    0.02045    0.66527
 55 Rh    0.01535   -0.01921   -0.01207
 56 Rh    0.06366    0.09278    0.38084
 57 O    -1.04197   -0.00309    0.00830
 58 O     1.05933    0.00038    0.06497
 59 O     0.02771    0.09437   -0.26226
 60 O    -0.01001   -0.16315   -0.13371
 61 Rh   -0.05154   -0.00131   -0.07286
 62 Rh   -0.01472   -0.23007   -0.14145
 63 O     0.00579    0.06056   -0.00779
 64 O    -0.04042   -0.07929   -0.00557
 65 O     0.00471   -0.06107    0.04084
 66 O    -0.03341   -0.12383   -0.10945
 67 Rh   -0.12108    0.04490   -0.03542
 68 Rh   -0.13544    0.10848    0.13726
 69 O     0.04955    0.10426   -0.03725
 70 O     0.03901   -0.13263    0.09233
 71 O    -0.01345   -0.03357    0.18696
 72 N     0.03711   -0.02189    0.03945
 73 O     0.04148   -0.04301   -0.00952
 74 N    -0.00712    0.05341    0.03322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.024612    3.645077   26.016439    ( 0.0000,  0.0000,  0.0000)
  73 O      3.290698    4.765660   23.015512    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221784    4.542798   26.634163    ( 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  07:17:00  -3.62   +inf  -460.935646    3      1      
iter:   2  07:20:35  -3.53  -2.91  -461.835254    3      1      
iter:   3  07:24:10  -3.82  -2.07  -460.929084    2      1      
iter:   4  07:27:46  -4.33  -3.16  -460.921619    3      1      
iter:   5  07:31:20  -4.88  -3.92  -460.920269    3      1      
iter:   6  07:34:55  -5.30  -3.94  -460.920299    2      1      
iter:   7  07:38:30  -5.59  -3.95  -460.919864    3      1      
iter:   8  07:42:03  -5.60  -3.88  -460.920130    3      1      
iter:   9  07:45:38  -5.91  -4.27  -460.920295    2      1      
iter:  10  07:49:13  -6.52  -4.48  -460.920007    2      1      
iter:  11  07:52:48  -6.77  -4.19  -460.920008    2      1      
iter:  12  07:56:11  -6.53  -4.48  -460.920279    2      1      
iter:  13  07:59:37  -6.93  -4.48  -460.920198    2      1      
iter:  14  08:03:12  -7.20  -4.46  -460.920086    2      1      
iter:  15  08:06:47  -7.35  -4.76  -460.920138    2      1      
iter:  16  08:10:21  -7.52  -4.60  -460.920073    2      1      

Converged after 16 iterations.

Dipole moment: (-93.875344, -51.900783, -0.359264) |e|*Ang

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

Kinetic:        +95.661456
Potential:     -255.228997
External:        +0.000000
XC:            -323.731361
Entropy (-ST):   -1.853362
Local:          +23.305510
--------------------------
Free energy:   -461.846754
Extrapolated:  -460.920073

Fermi level: -6.68087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74519    0.14566
  0   331     -6.72190    0.13359
  0   332     -6.67301    0.10674
  0   333     -6.63395    0.08551

  1   330     -6.75182    0.29791
  1   331     -6.74491    0.29104
  1   332     -6.72579    0.27131
  1   333     -6.58294    0.12135



Forces in eV/Ang:
  0 O    -0.00202   -0.02455    1.19010
  1 Rh    0.00918    0.01029   -0.96157
  2 Rh   -0.00591    0.00028    1.10007
  3 O    -1.20667    0.00087   -0.62614
  4 O     1.20376    0.00070   -0.62771
  5 O    -0.02080   -0.02098   -0.70761
  6 O     0.00569   -0.00994    0.66517
  7 Rh    0.01494   -0.02957   -0.05028
  8 Rh    0.06137    0.01438    0.16896
  9 O    -1.00685    0.00332    0.00621
 10 O     1.02438    0.00469    0.07184
 11 O     0.02598   -0.05002   -0.30438
 12 O    -0.03968   -0.07651    0.26467
 13 Rh    0.08166   -0.30984    0.04969
 14 Rh   -0.04159    0.26618   -0.03044
 15 O    -0.09844   -0.04864   -0.04550
 16 O     0.01494   -0.07598   -0.05932
 17 O     0.00260    0.15559   -0.03461
 18 O    -0.01469    0.01913   -0.01538
 19 Rh    0.22127   -0.14049    0.05824
 20 Rh   -0.17750   -0.11254   -0.08199
 21 O     0.09977    0.12874    0.04970
 22 O     0.05662   -0.17808   -0.03599
 23 O    -0.06054    0.12660   -0.07488
 24 O    -0.00175   -0.00311    1.21306
 25 Rh    0.00954   -0.01708   -0.94745
 26 Rh   -0.00652   -0.00087    1.08243
 27 O    -1.23515    0.01502   -0.63143
 28 O     1.23215    0.01521   -0.63290
 29 O    -0.01624    0.00129   -0.64155
 30 O     0.00728   -0.00129    0.74349
 31 Rh    0.02101    0.02276   -0.02827
 32 Rh    0.05051   -0.00585    0.18119
 33 O    -1.03118    0.02445   -0.02201
 34 O     1.05106    0.01624    0.03720
 35 O     0.00605    0.02037   -0.29032
 36 O     0.05145    0.14599    0.08035
 37 Rh    0.02994    0.10886    0.09390
 38 Rh    0.01705   -0.04684   -0.14443
 39 O    -0.03869    0.07791    0.05868
 40 O    -0.02358    0.26876   -0.11110
 41 O    -0.01398   -0.04170    0.05403
 42 O     0.00807    0.14332   -0.08623
 43 Rh    0.03434   -0.01678    0.06382
 44 Rh   -0.10152    0.20352   -0.39683
 45 O     0.08647   -0.19767    0.17830
 46 O    -0.03258    0.04166    0.21821
 47 O     0.04446   -0.11409    0.07962
 48 O    -0.00152    0.01939    1.19106
 49 Rh    0.00952    0.02176   -0.94555
 50 Rh   -0.00561   -0.00070    1.09934
 51 O    -1.23492   -0.01479   -0.63087
 52 O     1.23210   -0.01483   -0.63239
 53 O    -0.01956   -0.01911   -0.70967
 54 O     0.00578    0.02053    0.66515
 55 Rh    0.01537   -0.01886   -0.01198
 56 Rh    0.06360    0.09322    0.38099
 57 O    -1.04203   -0.00304    0.00823
 58 O     1.05938    0.00044    0.06492
 59 O     0.02779    0.09457   -0.26228
 60 O    -0.00998   -0.16273   -0.13396
 61 Rh   -0.05116   -0.00130   -0.07234
 62 Rh   -0.01471   -0.22978   -0.14106
 63 O     0.00591    0.06055   -0.00735
 64 O    -0.04061   -0.07921   -0.00517
 65 O     0.00476   -0.06122    0.04184
 66 O    -0.03326   -0.12387   -0.10959
 67 Rh   -0.12228    0.04478   -0.03317
 68 Rh   -0.13520    0.10943    0.14008
 69 O     0.04922    0.10390   -0.03800
 70 O     0.04107   -0.13605    0.09394
 71 O    -0.01358   -0.03373    0.18952
 72 N     0.08517    0.27771    0.20782
 73 O     0.03917   -0.03936    0.00127
 74 N    -0.06527   -0.19020   -0.17033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.025625    3.646542   26.010788    ( 0.0000,  0.0000,  0.0000)
  73 O      3.293116    4.763702   23.015507    ( 0.0000,  0.0000,  0.0000)
  74 N      3.218953    4.543371   26.625370    ( 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  08:49:43  -3.56   +inf  -460.936074    3      1      
iter:   2  08:53:18  -3.45  -2.88  -461.833924    3      1      
iter:   3  08:56:53  -3.61  -2.10  -460.958724    3      1      
iter:   4  09:00:27  -4.25  -2.79  -460.923380    3      1      
iter:   5  09:03:58  -5.03  -3.67  -460.921976    2      1      
iter:   6  09:07:30  -5.53  -3.93  -460.922475    2      1      
iter:   7  09:11:05  -5.39  -3.76  -460.920221    3      1      
iter:   8  09:14:39  -5.51  -4.12  -460.920817    3      1      
iter:   9  09:17:58  -5.78  -4.07  -460.920821    3      1      
iter:  10  09:21:43  -5.98  -4.07  -460.920842    2      1      
iter:  11  09:25:28  -6.49  -4.06  -460.920623    2      1      
iter:  12  09:29:13  -6.62  -4.21  -460.920549    2      1      
iter:  13  09:32:59  -6.95  -4.44  -460.920620    2      1      
iter:  14  09:36:45  -6.75  -4.48  -460.920341    2      1      
iter:  15  09:40:30  -6.97  -4.42  -460.920537    2      1      
iter:  16  09:44:16  -7.35  -4.71  -460.920425    2      1      
iter:  17  09:47:53  -7.49  -4.69  -460.920521    2      1      

Converged after 17 iterations.

Dipole moment: (-93.875178, -51.899437, -0.370888) |e|*Ang

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

Kinetic:        +96.233295
Potential:     -255.694107
External:        +0.000000
XC:            -323.843671
Entropy (-ST):   -1.853456
Local:          +23.310690
--------------------------
Free energy:   -461.847249
Extrapolated:  -460.920521

Fermi level: -6.69017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75457    0.14570
  0   331     -6.73104    0.13351
  0   332     -6.68228    0.10673
  0   333     -6.64328    0.08553

  1   330     -6.76116    0.29795
  1   331     -6.75420    0.29104
  1   332     -6.73515    0.27138
  1   333     -6.59215    0.12127



Forces in eV/Ang:
  0 O    -0.00202   -0.02439    1.19020
  1 Rh    0.00920    0.01023   -0.96229
  2 Rh   -0.00593    0.00054    1.10061
  3 O    -1.20657    0.00085   -0.62715
  4 O     1.20365    0.00069   -0.62871
  5 O    -0.02083   -0.02092   -0.70826
  6 O     0.00566   -0.00983    0.66609
  7 Rh    0.01494   -0.02965   -0.05011
  8 Rh    0.06132    0.01477    0.16882
  9 O    -1.00704    0.00330    0.00642
 10 O     1.02460    0.00467    0.07208
 11 O     0.02605   -0.04986   -0.30465
 12 O    -0.03968   -0.07637    0.26446
 13 Rh    0.08158   -0.30992    0.04924
 14 Rh   -0.04158    0.26647   -0.02990
 15 O    -0.09837   -0.04864   -0.04561
 16 O     0.01483   -0.07598   -0.05944
 17 O     0.00246    0.15552   -0.03531
 18 O    -0.01461    0.01910   -0.01537
 19 Rh    0.22152   -0.14039    0.05813
 20 Rh   -0.17711   -0.11161   -0.08576
 21 O     0.09989    0.12853    0.05147
 22 O     0.05649   -0.17830   -0.03429
 23 O    -0.06049    0.12637   -0.07896
 24 O    -0.00175   -0.00311    1.21329
 25 Rh    0.00954   -0.01677   -0.94819
 26 Rh   -0.00653   -0.00083    1.08313
 27 O    -1.23504    0.01510   -0.63234
 28 O     1.23205    0.01529   -0.63381
 29 O    -0.01627    0.00132   -0.64219
 30 O     0.00724   -0.00128    0.74417
 31 Rh    0.02103    0.02323   -0.02815
 32 Rh    0.05053   -0.00582    0.18113
 33 O    -1.03141    0.02453   -0.02178
 34 O     1.05127    0.01632    0.03743
 35 O     0.00606    0.02041   -0.29053
 36 O     0.05152    0.14589    0.08004
 37 Rh    0.03040    0.10957    0.09374
 38 Rh    0.01703   -0.04671   -0.14419
 39 O    -0.03878    0.07802    0.05850
 40 O    -0.02358    0.26873   -0.11125
 41 O    -0.01508   -0.04126    0.05401
 42 O     0.00810    0.14326   -0.08635
 43 Rh    0.03332   -0.01648    0.06287
 44 Rh   -0.09923    0.20150   -0.39643
 45 O     0.08849   -0.20054    0.17545
 46 O    -0.03308    0.04238    0.21871
 47 O     0.04456   -0.11377    0.07564
 48 O    -0.00153    0.01923    1.19118
 49 Rh    0.00952    0.02150   -0.94626
 50 Rh   -0.00562   -0.00100    1.09990
 51 O    -1.23481   -0.01485   -0.63176
 52 O     1.23200   -0.01489   -0.63327
 53 O    -0.01959   -0.01919   -0.71039
 54 O     0.00575    0.02040    0.66607
 55 Rh    0.01539   -0.01925   -0.01185
 56 Rh    0.06354    0.09279    0.38099
 57 O    -1.04225   -0.00311    0.00849
 58 O     1.05957    0.00038    0.06518
 59 O     0.02784    0.09435   -0.26255
 60 O    -0.00997   -0.16267   -0.13428
 61 Rh   -0.05070   -0.00199   -0.07265
 62 Rh   -0.01469   -0.23014   -0.14054
 63 O     0.00586    0.06040   -0.00738
 64 O    -0.04063   -0.07921   -0.00532
 65 O     0.00462   -0.06136    0.04085
 66 O    -0.03318   -0.12398   -0.10950
 67 Rh   -0.12335    0.04461   -0.03404
 68 Rh   -0.13485    0.11005    0.13740
 69 O     0.04896    0.10449   -0.03697
 70 O     0.04282   -0.13921    0.09834
 71 O    -0.01353   -0.03383    0.18649
 72 N     0.00865   -0.05959   -0.03618
 73 O     0.03308   -0.03344   -0.01482
 74 N     0.03647    0.17633    0.06071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.026231    3.646490   26.003253    ( 0.0000,  0.0000,  0.0000)
  73 O      3.295715    4.761669   23.015354    ( 0.0000,  0.0000,  0.0000)
  74 N      3.216522    4.546163   26.617016    ( 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  10:30:37  -3.53   +inf  -460.954326    3      1      
iter:   2  10:34:20  -3.33  -2.82  -462.370158    3      1      
iter:   3  10:38:05  -3.54  -1.96  -460.929731    3      1      
iter:   4  10:41:51  -4.51  -3.21  -460.922679    2      1      
iter:   5  10:45:35  -4.93  -3.71  -460.921675    3      1      
iter:   6  10:49:07  -5.45  -3.80  -460.921606    2      1      
iter:   7  10:52:38  -5.98  -4.10  -460.920914    2      1      
iter:   8  10:56:12  -5.97  -4.13  -460.920337    3      1      
iter:   9  10:59:57  -5.89  -4.00  -460.920335    2      1      
iter:  10  11:03:43  -6.10  -4.03  -460.920647    2      1      
iter:  11  11:07:28  -6.60  -4.70  -460.920471    2      1      
iter:  12  11:11:04  -7.02  -4.61  -460.920631    2      1      
iter:  13  11:14:48  -7.27  -4.72  -460.920665    2      1      
iter:  14  11:18:33  -7.77  -4.71  -460.920603    2      1      

Converged after 14 iterations.

Dipole moment: (-93.875777, -51.900656, -0.358726) |e|*Ang

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

Kinetic:        +95.947568
Potential:     -255.451634
External:        +0.000000
XC:            -323.794499
Entropy (-ST):   -1.853416
Local:          +23.304670
--------------------------
Free energy:   -461.847311
Extrapolated:  -460.920603

Fermi level: -6.68062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74499    0.14569
  0   331     -6.72162    0.13357
  0   332     -6.67277    0.10675
  0   333     -6.63370    0.08552

  1   330     -6.75152    0.29786
  1   331     -6.74472    0.29110
  1   332     -6.72559    0.27137
  1   333     -6.58263    0.12130



Forces in eV/Ang:
  0 O    -0.00202   -0.02434    1.18917
  1 Rh    0.00923    0.01024   -0.96303
  2 Rh   -0.00592    0.00063    1.09877
  3 O    -1.20652    0.00086   -0.62676
  4 O     1.20360    0.00070   -0.62833
  5 O    -0.02081   -0.02087   -0.70770
  6 O     0.00573   -0.00982    0.66518
  7 Rh    0.01491   -0.02960   -0.05085
  8 Rh    0.06123    0.01492    0.16823
  9 O    -1.00674    0.00331    0.00610
 10 O     1.02432    0.00468    0.07173
 11 O     0.02607   -0.04984   -0.30512
 12 O    -0.03974   -0.07601    0.26430
 13 Rh    0.08149   -0.30986    0.04855
 14 Rh   -0.04164    0.26649   -0.03087
 15 O    -0.09849   -0.04863   -0.04565
 16 O     0.01491   -0.07598   -0.05960
 17 O     0.00263    0.15532   -0.03503
 18 O    -0.01459    0.01881   -0.01558
 19 Rh    0.22164   -0.14054    0.05984
 20 Rh   -0.17664   -0.11116   -0.08097
 21 O     0.09971    0.12850    0.05084
 22 O     0.05658   -0.17835   -0.03516
 23 O    -0.06044    0.12651   -0.07310
 24 O    -0.00174   -0.00314    1.21235
 25 Rh    0.00954   -0.01663   -0.94897
 26 Rh   -0.00653   -0.00084    1.08130
 27 O    -1.23501    0.01512   -0.63192
 28 O     1.23202    0.01531   -0.63340
 29 O    -0.01624    0.00133   -0.64175
 30 O     0.00730   -0.00129    0.74317
 31 Rh    0.02105    0.02334   -0.02893
 32 Rh    0.05054   -0.00591    0.18056
 33 O    -1.03112    0.02454   -0.02208
 34 O     1.05096    0.01633    0.03709
 35 O     0.00604    0.02038   -0.29111
 36 O     0.05149    0.14574    0.07962
 37 Rh    0.03096    0.10937    0.09266
 38 Rh    0.01693   -0.04673   -0.14523
 39 O    -0.03901    0.07804    0.05856
 40 O    -0.02340    0.26861   -0.11158
 41 O    -0.01603   -0.04094    0.05347
 42 O     0.00830    0.14319   -0.08642
 43 Rh    0.03246   -0.01646    0.06533
 44 Rh   -0.09756    0.19926   -0.40373
 45 O     0.09016   -0.20393    0.17146
 46 O    -0.03326    0.04306    0.21888
 47 O     0.04546   -0.11415    0.08131
 48 O    -0.00153    0.01920    1.19013
 49 Rh    0.00953    0.02135   -0.94705
 50 Rh   -0.00562   -0.00107    1.09804
 51 O    -1.23477   -0.01489   -0.63134
 52 O     1.23197   -0.01493   -0.63287
 53 O    -0.01956   -0.01923   -0.70988
 54 O     0.00582    0.02041    0.66517
 55 Rh    0.01541   -0.01940   -0.01265
 56 Rh    0.06345    0.09271    0.38047
 57 O    -1.04197   -0.00312    0.00820
 58 O     1.05927    0.00037    0.06485
 59 O     0.02786    0.09434   -0.26297
 60 O    -0.00999   -0.16271   -0.13456
 61 Rh   -0.05015   -0.00186   -0.07405
 62 Rh   -0.01476   -0.23011   -0.14156
 63 O     0.00568    0.06034   -0.00731
 64 O    -0.04053   -0.07912   -0.00539
 65 O     0.00473   -0.06133    0.04062
 66 O    -0.03314   -0.12381   -0.10977
 67 Rh   -0.12428    0.04492   -0.03297
 68 Rh   -0.13442    0.11151    0.14172
 69 O     0.04826    0.10546   -0.03693
 70 O     0.04508   -0.14254    0.10243
 71 O    -0.01347   -0.03346    0.19157
 72 N     0.05482    0.06214    0.08145
 73 O     0.02628   -0.03459    0.00361
 74 N    -0.00765    0.01644   -0.01350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.026995    3.646883   25.995856    ( 0.0000,  0.0000,  0.0000)
  73 O      3.298347    4.759630   23.015271    ( 0.0000,  0.0000,  0.0000)
  74 N      3.213830    4.548390   26.608147    ( 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  12:01:25  -3.53   +inf  -460.921776    2      1      
iter:   2  12:05:10  -4.11  -3.29  -461.062880    3      1      
iter:   3  12:08:56  -4.46  -2.48  -460.922589    2      1      
iter:   4  12:12:41  -4.88  -3.45  -460.920789    2      1      
iter:   5  12:16:26  -5.40  -4.15  -460.920132    2      1      
iter:   6  12:20:12  -5.50  -4.15  -460.920668    2      1      
iter:   7  12:23:59  -5.67  -4.30  -460.920343    2      1      
iter:   8  12:27:45  -6.21  -4.39  -460.920395    2      1      
iter:   9  12:31:31  -6.68  -4.44  -460.920384    2      1      
iter:  10  12:35:18  -6.85  -4.56  -460.920460    2      1      
iter:  11  12:39:05  -6.85  -4.56  -460.920098    2      1      
iter:  12  12:42:50  -7.05  -4.38  -460.920299    2      1      
iter:  13  12:46:36  -7.25  -4.87  -460.920331    2      1      
iter:  14  12:50:22  -7.62  -4.81  -460.920244    2      1      

Converged after 14 iterations.

Dipole moment: (-93.875815, -51.899608, -0.364642) |e|*Ang

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

Kinetic:        +95.990314
Potential:     -255.490792
External:        +0.000000
XC:            -323.799168
Entropy (-ST):   -1.853617
Local:          +23.306210
--------------------------
Free energy:   -461.847053
Extrapolated:  -460.920244

Fermi level: -6.68496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74948    0.14576
  0   331     -6.72553    0.13334
  0   332     -6.67698    0.10668
  0   333     -6.63816    0.08557

  1   330     -6.75603    0.29802
  1   331     -6.74901    0.29104
  1   332     -6.73000    0.27144
  1   333     -6.58678    0.12112



Forces in eV/Ang:
  0 O    -0.00203   -0.02442    1.18966
  1 Rh    0.00922    0.01022   -0.96128
  2 Rh   -0.00592    0.00051    1.10099
  3 O    -1.20674    0.00086   -0.62680
  4 O     1.20382    0.00069   -0.62837
  5 O    -0.02086   -0.02097   -0.70812
  6 O     0.00556   -0.00986    0.66696
  7 Rh    0.01488   -0.02960   -0.04911
  8 Rh    0.06120    0.01476    0.16966
  9 O    -1.00713    0.00330    0.00690
 10 O     1.02473    0.00467    0.07257
 11 O     0.02617   -0.04995   -0.30370
 12 O    -0.03956   -0.07626    0.26529
 13 Rh    0.08134   -0.30982    0.05081
 14 Rh   -0.04162    0.26637   -0.02859
 15 O    -0.09836   -0.04863   -0.04473
 16 O     0.01477   -0.07598   -0.05854
 17 O     0.00255    0.15512   -0.03315
 18 O    -0.01449    0.01871   -0.01566
 19 Rh    0.22193   -0.14037    0.06215
 20 Rh   -0.17637   -0.11050   -0.08359
 21 O     0.09928    0.12831    0.05237
 22 O     0.05701   -0.17850   -0.03393
 23 O    -0.06028    0.12603   -0.07580
 24 O    -0.00174   -0.00315    1.21277
 25 Rh    0.00951   -0.01677   -0.94719
 26 Rh   -0.00652   -0.00083    1.08347
 27 O    -1.23522    0.01506   -0.63199
 28 O     1.23225    0.01525   -0.63348
 29 O    -0.01633    0.00135   -0.64216
 30 O     0.00711   -0.00128    0.74502
 31 Rh    0.02107    0.02313   -0.02713
 32 Rh    0.05062   -0.00595    0.18199
 33 O    -1.03158    0.02449   -0.02135
 34 O     1.05140    0.01627    0.03785
 35 O     0.00613    0.02037   -0.28963
 36 O     0.05161    0.14566    0.08073
 37 Rh    0.03142    0.10943    0.09518
 38 Rh    0.01692   -0.04673   -0.14296
 39 O    -0.03888    0.07800    0.05912
 40 O    -0.02364    0.26844   -0.11080
 41 O    -0.01787   -0.04053    0.05381
 42 O     0.00841    0.14308   -0.08687
 43 Rh    0.03176   -0.01627    0.06548
 44 Rh   -0.09588    0.19715   -0.40330
 45 O     0.09266   -0.20722    0.16585
 46 O    -0.03400    0.04424    0.21705
 47 O     0.04676   -0.11388    0.07847
 48 O    -0.00153    0.01929    1.19063
 49 Rh    0.00950    0.02150   -0.94526
 50 Rh   -0.00562   -0.00095    1.10027
 51 O    -1.23498   -0.01482   -0.63141
 52 O     1.23219   -0.01486   -0.63294
 53 O    -0.01962   -0.01915   -0.71037
 54 O     0.00565    0.02043    0.66695
 55 Rh    0.01543   -0.01918   -0.01086
 56 Rh    0.06341    0.09292    0.38204
 57 O    -1.04240   -0.00305    0.00895
 58 O     1.05968    0.00044    0.06563
 59 O     0.02797    0.09445   -0.26155
 60 O    -0.00979   -0.16228   -0.13364
 61 Rh   -0.04966   -0.00199   -0.07167
 62 Rh   -0.01472   -0.22997   -0.13935
 63 O     0.00590    0.06032   -0.00656
 64 O    -0.04084   -0.07901   -0.00472
 65 O     0.00467   -0.06130    0.04214
 66 O    -0.03300   -0.12391   -0.10978
 67 Rh   -0.12503    0.04484   -0.03268
 68 Rh   -0.13416    0.11233    0.13990
 69 O     0.04789    0.10607   -0.03801
 70 O     0.04717   -0.14664    0.10484
 71 O    -0.01337   -0.03318    0.18936
 72 N     0.04946    0.01654    0.11915
 73 O     0.00578   -0.02770   -0.00146
 74 N    -0.03344   -0.05271    0.04790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027364    3.646071   25.987653    ( 0.0000,  0.0000,  0.0000)
  73 O      3.300885    4.757697   23.015030    ( 0.0000,  0.0000,  0.0000)
  74 N      3.211106    4.551056   26.600034    ( 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  13:37:33  -3.43   +inf  -461.158002    3      1      
iter:   2  13:41:19  -2.48  -2.38  -471.995877    3      1      
iter:   3  13:45:06  -2.73  -1.56  -460.977870    3      1      
iter:   4  13:48:51  -3.82  -2.79  -460.933488    2      1      
iter:   5  13:52:37  -4.06  -3.19  -460.925897    3      1      
iter:   6  13:56:22  -4.75  -3.30  -460.922750    3      1      
iter:   7  14:00:07  -5.33  -3.67  -460.920857    3      1      
iter:   8  14:03:54  -5.54  -3.84  -460.919862    3      1      
iter:   9  14:07:40  -5.94  -3.83  -460.920913    2      1      
iter:  10  14:11:26  -6.03  -3.99  -460.919660    3      1      
iter:  11  14:15:11  -5.72  -3.87  -460.919347    3      1      
iter:  12  14:18:57  -5.81  -4.11  -460.919565    2      1      
iter:  13  14:22:43  -6.41  -4.25  -460.919670    2      1      
iter:  14  14:26:29  -6.88  -4.36  -460.919497    2      1      
iter:  15  14:30:15  -6.98  -4.62  -460.919643    2      1      
iter:  16  14:34:01  -7.14  -4.68  -460.919462    2      1      
iter:  17  14:37:43  -7.49  -4.52  -460.919526    2      1      

Converged after 17 iterations.

Dipole moment: (-93.876363, -51.900350, -0.358327) |e|*Ang

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

Kinetic:        +95.597813
Potential:     -255.172171
External:        +0.000000
XC:            -323.720602
Entropy (-ST):   -1.853412
Local:          +23.302140
--------------------------
Free energy:   -461.846232
Extrapolated:  -460.919526

Fermi level: -6.68004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74452    0.14574
  0   331     -6.72094    0.13352
  0   332     -6.67219    0.10675
  0   333     -6.63316    0.08554

  1   330     -6.75098    0.29790
  1   331     -6.74407    0.29104
  1   332     -6.72507    0.27142
  1   333     -6.58197    0.12122



Forces in eV/Ang:
  0 O    -0.00203   -0.02428    1.18947
  1 Rh    0.00926    0.01024   -0.96195
  2 Rh   -0.00592    0.00071    1.09828
  3 O    -1.20655    0.00086   -0.62672
  4 O     1.20363    0.00070   -0.62830
  5 O    -0.02083   -0.02085   -0.70821
  6 O     0.00574   -0.00973    0.66570
  7 Rh    0.01484   -0.02954   -0.05037
  8 Rh    0.06111    0.01510    0.16916
  9 O    -1.00673    0.00331    0.00642
 10 O     1.02435    0.00468    0.07206
 11 O     0.02605   -0.04974   -0.30500
 12 O    -0.03955   -0.07569    0.26421
 13 Rh    0.08126   -0.30975    0.04925
 14 Rh   -0.04165    0.26678   -0.03027
 15 O    -0.09834   -0.04859   -0.04537
 16 O     0.01468   -0.07595   -0.05921
 17 O     0.00257    0.15491   -0.03394
 18 O    -0.01448    0.01882   -0.01583
 19 Rh    0.22198   -0.14040    0.06053
 20 Rh   -0.17590   -0.10984   -0.08116
 21 O     0.09888    0.12827    0.05077
 22 O     0.05739   -0.17863   -0.03569
 23 O    -0.06034    0.12695   -0.07212
 24 O    -0.00173   -0.00317    1.21267
 25 Rh    0.00953   -0.01660   -0.94791
 26 Rh   -0.00652   -0.00085    1.08087
 27 O    -1.23503    0.01514   -0.63181
 28 O     1.23206    0.01533   -0.63330
 29 O    -0.01628    0.00134   -0.64240
 30 O     0.00730   -0.00130    0.74368
 31 Rh    0.02107    0.02340   -0.02843
 32 Rh    0.05061   -0.00606    0.18176
 33 O    -1.03114    0.02458   -0.02173
 34 O     1.05094    0.01636    0.03743
 35 O     0.00599    0.02034   -0.29093
 36 O     0.05161    0.14546    0.07931
 37 Rh    0.03189    0.10963    0.09308
 38 Rh    0.01685   -0.04677   -0.14479
 39 O    -0.03904    0.07811    0.05856
 40 O    -0.02351    0.26841   -0.11145
 41 O    -0.01885   -0.04004    0.05315
 42 O     0.00847    0.14302   -0.08667
 43 Rh    0.03041   -0.01614    0.06551
 44 Rh   -0.09217    0.19377   -0.41601
 45 O     0.09394   -0.21018    0.16395
 46 O    -0.03360    0.04488    0.21831
 47 O     0.04629   -0.11434    0.08267
 48 O    -0.00153    0.01918    1.19042
 49 Rh    0.00952    0.02131   -0.94597
 50 Rh   -0.00562   -0.00113    1.09752
 51 O    -1.23478   -0.01491   -0.63124
 52 O     1.23200   -0.01496   -0.63278
 53 O    -0.01959   -0.01925   -0.71052
 54 O     0.00583    0.02033    0.66570
 55 Rh    0.01543   -0.01951   -0.01214
 56 Rh    0.06332    0.09267    0.38163
 57 O    -1.04198   -0.00316    0.00857
 58 O     1.05924    0.00034    0.06521
 59 O     0.02786    0.09426   -0.26275
 60 O    -0.00978   -0.16256   -0.13482
 61 Rh   -0.04918   -0.00229   -0.07388
 62 Rh   -0.01476   -0.23031   -0.14113
 63 O     0.00578    0.06013   -0.00704
 64 O    -0.04080   -0.07905   -0.00526
 65 O     0.00463   -0.06130    0.04087
 66 O    -0.03297   -0.12408   -0.11003
 67 Rh   -0.12638    0.04497   -0.03406
 68 Rh   -0.13376    0.11394    0.14184
 69 O     0.04740    0.10661   -0.03712
 70 O     0.04926   -0.14959    0.10874
 71 O    -0.01343   -0.03359    0.19269
 72 N     0.09654    0.29551    0.28530
 73 O    -0.00405   -0.02650    0.01611
 74 N    -0.11563   -0.26669   -0.19505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027536    3.643879   25.978349    ( 0.0000,  0.0000,  0.0000)
  73 O      3.303516    4.755766   23.014725    ( 0.0000,  0.0000,  0.0000)
  74 N      3.208559    4.554239   26.592834    ( 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  15:07:04  -3.37   +inf  -461.031172    3      1      
iter:   2  15:10:51  -2.83  -2.56  -465.819680    3      1      
iter:   3  15:14:37  -3.03  -1.71  -460.976540    3      1      
iter:   4  15:18:24  -3.97  -2.71  -460.927552    3      1      
iter:   5  15:22:10  -4.54  -3.25  -460.921282    3      1      
iter:   6  15:25:57  -4.95  -3.42  -460.919493    2      1      
iter:   7  15:29:43  -5.45  -3.81  -460.917563    3      1      
iter:   8  15:33:30  -5.56  -3.71  -460.916477    3      1      
iter:   9  15:37:17  -5.55  -3.64  -460.915921    3      1      
iter:  10  15:41:03  -5.18  -3.65  -460.915524    3      1      
iter:  11  15:44:30  -5.64  -4.23  -460.915427    2      1      
iter:  12  15:47:54  -5.96  -4.26  -460.915807    2      1      
iter:  13  15:51:18  -6.78  -4.39  -460.915656    2      1      
iter:  14  15:54:44  -6.72  -4.52  -460.915695    2      1      
iter:  15  15:58:10  -7.00  -4.44  -460.915728    2      1      
iter:  16  16:01:35  -7.06  -4.38  -460.915756    2      1      
iter:  17  16:05:01  -6.82  -4.62  -460.915473    2      1      
iter:  18  16:08:26  -6.97  -4.31  -460.915588    2      1      
iter:  19  16:11:48  -7.37  -4.63  -460.915580    2      1      
iter:  20  16:15:10  -7.41  -4.69  -460.915591    2      1      

Converged after 20 iterations.

Dipole moment: (-93.876722, -51.899591, -0.361715) |e|*Ang

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

Kinetic:        +94.953258
Potential:     -254.669011
External:        +0.000000
XC:            -323.575296
Entropy (-ST):   -1.853473
Local:          +23.302194
--------------------------
Free energy:   -461.842327
Extrapolated:  -460.915591

Fermi level: -6.68230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74683    0.14577
  0   331     -6.72303    0.13343
  0   332     -6.67432    0.10668
  0   333     -6.63549    0.08557

  1   330     -6.75333    0.29798
  1   331     -6.74635    0.29105
  1   332     -6.72735    0.27144
  1   333     -6.58415    0.12115



Forces in eV/Ang:
  0 O    -0.00205   -0.02441    1.19117
  1 Rh    0.00928    0.01018   -0.96021
  2 Rh   -0.00593    0.00051    1.10272
  3 O    -1.20679    0.00085   -0.62539
  4 O     1.20387    0.00068   -0.62695
  5 O    -0.02081   -0.02095   -0.70826
  6 O     0.00537   -0.00981    0.66508
  7 Rh    0.01480   -0.02957   -0.04992
  8 Rh    0.06106    0.01477    0.16888
  9 O    -1.00710    0.00329    0.00623
 10 O     1.02476    0.00466    0.07193
 11 O     0.02636   -0.04996   -0.30463
 12 O    -0.03949   -0.07593    0.26472
 13 Rh    0.08112   -0.30978    0.05018
 14 Rh   -0.04163    0.26633   -0.02925
 15 O    -0.09833   -0.04863   -0.04517
 16 O     0.01464   -0.07598   -0.05891
 17 O     0.00275    0.15520   -0.03222
 18 O    -0.01422    0.01885   -0.01593
 19 Rh    0.22250   -0.14051    0.05712
 20 Rh   -0.17575   -0.10967   -0.08773
 21 O     0.09944    0.12809    0.04925
 22 O     0.05666   -0.17870   -0.03760
 23 O    -0.06034    0.12647   -0.08016
 24 O    -0.00174   -0.00317    1.21427
 25 Rh    0.00952   -0.01679   -0.94614
 26 Rh   -0.00652   -0.00082    1.08522
 27 O    -1.23527    0.01509   -0.63059
 28 O     1.23230    0.01529   -0.63207
 29 O    -0.01631    0.00139   -0.64233
 30 O     0.00687   -0.00127    0.74321
 31 Rh    0.02109    0.02312   -0.02799
 32 Rh    0.05068   -0.00606    0.18135
 33 O    -1.03155    0.02453   -0.02205
 34 O     1.05134    0.01630    0.03717
 35 O     0.00627    0.02036   -0.29055
 36 O     0.05164    0.14540    0.07998
 37 Rh    0.03235    0.10963    0.09454
 38 Rh    0.01679   -0.04672   -0.14357
 39 O    -0.03888    0.07816    0.05870
 40 O    -0.02378    0.26836   -0.11132
 41 O    -0.02061   -0.03954    0.05307
 42 O     0.00845    0.14289   -0.08702
 43 Rh    0.02922   -0.01573    0.06219
 44 Rh   -0.08821    0.19056   -0.42542
 45 O     0.09793   -0.21241    0.15565
 46 O    -0.03557    0.04623    0.21286
 47 O     0.04610   -0.11411    0.07450
 48 O    -0.00155    0.01930    1.19213
 49 Rh    0.00951    0.02155   -0.94418
 50 Rh   -0.00563   -0.00095    1.10198
 51 O    -1.23501   -0.01485   -0.63000
 52 O     1.23223   -0.01489   -0.63153
 53 O    -0.01956   -0.01918   -0.71062
 54 O     0.00547    0.02037    0.66507
 55 Rh    0.01545   -0.01919   -0.01173
 56 Rh    0.06326    0.09300    0.38147
 57 O    -1.04236   -0.00309    0.00828
 58 O     1.05961    0.00042    0.06498
 59 O     0.02816    0.09444   -0.26244
 60 O    -0.00970   -0.16215   -0.13438
 61 Rh   -0.04874   -0.00237   -0.07246
 62 Rh   -0.01473   -0.22986   -0.14006
 63 O     0.00609    0.06007   -0.00676
 64 O    -0.04117   -0.07901   -0.00502
 65 O     0.00476   -0.06183    0.04216
 66 O    -0.03272   -0.12423   -0.10999
 67 Rh   -0.12781    0.04503   -0.03773
 68 Rh   -0.13347    0.11541    0.13527
 69 O     0.04907    0.10631   -0.04188
 70 O     0.04966   -0.15353    0.10655
 71 O    -0.01355   -0.03332    0.18468
 72 N     0.22293    0.87949    0.68476
 73 O    -0.01761   -0.01940    0.02131
 74 N    -0.20830   -0.85842   -0.62810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029577    3.659007   25.992221    ( 0.0000,  0.0000,  0.0000)
  73 O      3.301794    4.756636   23.015594    ( 0.0000,  0.0000,  0.0000)
  74 N      3.206823    4.546374   26.585907    ( 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  16:49:46  -2.46   +inf  -462.157512    35     1      
iter:   2  16:52:56  -1.74  -2.02  -490.787875    36     1      
iter:   3  16:56:05  -1.97  -1.41  -466.561081    3      1      
iter:   4  16:59:14  -2.61  -1.77  -461.214963    37     1      
iter:   5  17:02:24  -3.12  -2.40  -461.006095    3      1      
iter:   6  17:05:33  -3.44  -2.74  -460.963106    2      1      
iter:   7  17:08:42  -3.75  -2.90  -460.954073    3      1      
iter:   8  17:11:52  -4.11  -2.82  -460.923470    3      1      
iter:   9  17:15:00  -4.43  -3.21  -460.924691    3      1      
iter:  10  17:18:08  -4.04  -3.05  -460.899563    3      1      
iter:  11  17:21:16  -3.77  -3.27  -460.890195    3      1      
iter:  12  17:24:25  -4.17  -3.47  -460.885635    3      1      
iter:  13  17:27:33  -5.00  -3.51  -460.886445    2      1      
iter:  14  17:30:41  -4.97  -3.48  -460.884283    3      1      
iter:  15  17:33:49  -5.37  -3.62  -460.884749    3      1      
iter:  16  17:36:55  -5.44  -3.66  -460.883022    3      1      
iter:  17  17:40:01  -5.23  -3.68  -460.882449    3      1      
iter:  18  17:43:07  -5.40  -3.85  -460.882066    3      1      
iter:  19  17:46:13  -5.48  -3.85  -460.882501    3      1      
iter:  20  17:49:19  -5.76  -3.73  -460.881508    3      1      
iter:  21  17:52:25  -6.03  -3.91  -460.882086    3      1      
iter:  22  17:55:31  -6.50  -4.10  -460.881724    2      1      
iter:  23  17:58:37  -6.59  -4.13  -460.881599    3      1      
iter:  24  18:01:44  -6.68  -4.10  -460.881750    2      1      
iter:  25  18:04:50  -6.92  -4.32  -460.881563    2      1      
iter:  26  18:07:56  -7.16  -4.38  -460.881592    2      1      
iter:  27  18:11:02  -6.96  -4.31  -460.881735    2      1      
iter:  28  18:14:08  -7.19  -4.41  -460.881639    2      1      
iter:  29  18:17:14  -7.20  -4.49  -460.881548    2      1      
iter:  30  18:20:20  -7.20  -4.54  -460.881655    2      1      
iter:  31  18:23:27  -7.08  -4.67  -460.881473    2      1      
iter:  32  18:26:33  -7.52  -4.58  -460.881649    2      1      

Converged after 32 iterations.

Dipole moment: (-93.876315, -51.900558, -0.358800) |e|*Ang

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

Kinetic:        +99.987764
Potential:     -258.663003
External:        +0.000000
XC:            -324.589858
Entropy (-ST):   -1.853407
Local:          +23.310151
--------------------------
Free energy:   -461.808352
Extrapolated:  -460.881649

Fermi level: -6.68017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74456    0.14570
  0   331     -6.72116    0.13357
  0   332     -6.67235    0.10677
  0   333     -6.63325    0.08552

  1   330     -6.75101    0.29780
  1   331     -6.74429    0.29113
  1   332     -6.72515    0.27138
  1   333     -6.58219    0.12130



Forces in eV/Ang:
  0 O    -0.00203   -0.02440    1.18906
  1 Rh    0.00927    0.01019   -0.96216
  2 Rh   -0.00593    0.00052    1.10054
  3 O    -1.20644    0.00085   -0.62515
  4 O     1.20352    0.00069   -0.62672
  5 O    -0.02079   -0.02090   -0.70748
  6 O     0.00572   -0.00985    0.66403
  7 Rh    0.01481   -0.02958   -0.05160
  8 Rh    0.06106    0.01484    0.16739
  9 O    -1.00675    0.00329    0.00550
 10 O     1.02440    0.00466    0.07113
 11 O     0.02612   -0.04986   -0.30512
 12 O    -0.03954   -0.07580    0.26472
 13 Rh    0.08124   -0.30979    0.04932
 14 Rh   -0.04166    0.26652   -0.02999
 15 O    -0.09847   -0.04862   -0.04533
 16 O     0.01478   -0.07598   -0.05933
 17 O     0.00288    0.15555   -0.03291
 18 O    -0.01439    0.01904   -0.01637
 19 Rh    0.22243   -0.14041    0.05935
 20 Rh   -0.17590   -0.10846   -0.08241
 21 O     0.10008    0.12827    0.04873
 22 O     0.05601   -0.17850   -0.03776
 23 O    -0.06038    0.12742   -0.06981
 24 O    -0.00174   -0.00317    1.21216
 25 Rh    0.00953   -0.01676   -0.94810
 26 Rh   -0.00652   -0.00083    1.08301
 27 O    -1.23493    0.01509   -0.63033
 28 O     1.23195    0.01529   -0.63182
 29 O    -0.01626    0.00137   -0.64156
 30 O     0.00726   -0.00128    0.74211
 31 Rh    0.02108    0.02319   -0.02958
 32 Rh    0.05060   -0.00603    0.17991
 33 O    -1.03120    0.02453   -0.02265
 34 O     1.05100    0.01631    0.03649
 35 O     0.00604    0.02036   -0.29105
 36 O     0.05156    0.14547    0.07984
 37 Rh    0.03206    0.10930    0.09411
 38 Rh    0.01678   -0.04673   -0.14414
 39 O    -0.03905    0.07810    0.05901
 40 O    -0.02356    0.26840   -0.11141
 41 O    -0.01952   -0.03980    0.05391
 42 O     0.00848    0.14289   -0.08718
 43 Rh    0.02993   -0.01642    0.06679
 44 Rh   -0.08976    0.19128   -0.40021
 45 O     0.09557   -0.21129    0.16184
 46 O    -0.03445    0.04484    0.21677
 47 O     0.04617   -0.11463    0.08598
 48 O    -0.00153    0.01928    1.19003
 49 Rh    0.00952    0.02151   -0.94614
 50 Rh   -0.00563   -0.00096    1.09981
 51 O    -1.23467   -0.01485   -0.62975
 52 O     1.23188   -0.01490   -0.63128
 53 O    -0.01955   -0.01920   -0.70979
 54 O     0.00581    0.02043    0.66401
 55 Rh    0.01544   -0.01925   -0.01332
 56 Rh    0.06327    0.09289    0.37992
 57 O    -1.04202   -0.00309    0.00767
 58 O     1.05928    0.00041    0.06429
 59 O     0.02791    0.09435   -0.26292
 60 O    -0.00974   -0.16238   -0.13432
 61 Rh   -0.04906   -0.00199   -0.07282
 62 Rh   -0.01478   -0.23006   -0.14076
 63 O     0.00587    0.06016   -0.00665
 64 O    -0.04092   -0.07901   -0.00500
 65 O     0.00483   -0.06206    0.04161
 66 O    -0.03294   -0.12426   -0.11049
 67 Rh   -0.12709    0.04548   -0.03399
 68 Rh   -0.13365    0.11375    0.14065
 69 O     0.04780    0.10606   -0.03860
 70 O     0.04964   -0.15111    0.10805
 71 O    -0.01346   -0.03377    0.19433
 72 N    -0.55328   -2.88383   -1.85953
 73 O    -0.01257   -0.02111    0.00937
 74 N     0.56109    2.91626    1.87986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027876    3.642486   25.972214    ( 0.0000,  0.0000,  0.0000)
  73 O      3.304941    4.755105   23.013900    ( 0.0000,  0.0000,  0.0000)
  74 N      3.208801    4.554152   26.588002    ( 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  18:38:44  -2.33   +inf  -462.730939    35     1      
iter:   2  18:41:52  -1.78  -2.00  -502.455721    4      1      
iter:   3  18:45:00  -1.93  -1.35  -463.402769    3      1      
iter:   4  18:48:08  -2.87  -1.87  -461.253088    3      1      
iter:   5  18:51:17  -3.42  -2.43  -461.048730    3      1      
iter:   6  18:54:25  -3.60  -2.82  -461.007219    3      1      
iter:   7  18:57:34  -3.84  -2.82  -461.005974    3      1      
iter:   8  19:00:42  -3.87  -2.69  -460.964237    3      1      
iter:   9  19:03:51  -3.87  -3.04  -460.946308    3      1      
iter:  10  19:06:59  -4.25  -3.04  -460.932963    3      1      
iter:  11  19:10:07  -3.98  -3.22  -460.928059    3      1      
iter:  12  19:13:15  -4.39  -3.14  -460.923003    3      1      
iter:  13  19:16:24  -4.53  -3.41  -460.917136    3      1      
iter:  14  19:19:31  -4.78  -3.37  -460.921521    3      1      
iter:  15  19:22:39  -5.07  -3.23  -460.919022    3      1      
iter:  16  19:25:47  -5.22  -3.41  -460.916489    3      1      
iter:  17  19:28:55  -5.41  -3.59  -460.916350    2      1      
iter:  18  19:32:03  -5.26  -3.59  -460.914719    3      1      
iter:  19  19:35:11  -5.44  -3.60  -460.913834    3      1      
iter:  20  19:38:19  -6.12  -3.55  -460.914592    3      1      
iter:  21  19:41:25  -5.71  -3.90  -460.913289    3      1      
iter:  22  19:44:32  -5.94  -3.91  -460.912966    2      1      
iter:  23  19:47:38  -5.89  -3.75  -460.913208    3      1      
iter:  24  19:50:44  -6.36  -4.25  -460.913278    2      1      
iter:  25  19:53:51  -6.62  -4.36  -460.913239    3      1      
iter:  26  19:56:57  -6.66  -4.34  -460.913252    2      1      
iter:  27  20:00:03  -6.93  -4.40  -460.913205    3      1      
iter:  28  20:03:10  -6.97  -4.55  -460.913345    2      1      
iter:  29  20:06:16  -7.35  -4.58  -460.913159    2      1      
iter:  30  20:09:22  -7.85  -4.58  -460.913216    2      1      

Converged after 30 iterations.

Dipole moment: (-93.876304, -51.899076, -0.364087) |e|*Ang

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

Kinetic:        +94.796745
Potential:     -254.553201
External:        +0.000000
XC:            -323.532018
Entropy (-ST):   -1.853471
Local:          +23.301993
--------------------------
Free energy:   -461.839952
Extrapolated:  -460.913216

Fermi level: -6.68523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74971    0.14575
  0   331     -6.72615    0.13353
  0   332     -6.67739    0.10676
  0   333     -6.63837    0.08555

  1   330     -6.75613    0.29786
  1   331     -6.74936    0.29114
  1   332     -6.73025    0.27141
  1   333     -6.58722    0.12128



Forces in eV/Ang:
  0 O    -0.00204   -0.02441    1.19026
  1 Rh    0.00929    0.01018   -0.96211
  2 Rh   -0.00592    0.00051    1.10176
  3 O    -1.20729    0.00085   -0.62553
  4 O     1.20436    0.00069   -0.62712
  5 O    -0.02087   -0.02093   -0.70813
  6 O     0.00548   -0.00984    0.66381
  7 Rh    0.01477   -0.02955   -0.05043
  8 Rh    0.06099    0.01472    0.16823
  9 O    -1.00749    0.00330    0.00626
 10 O     1.02516    0.00467    0.07191
 11 O     0.02629   -0.04996   -0.30426
 12 O    -0.03949   -0.07584    0.26475
 13 Rh    0.08110   -0.30977    0.04940
 14 Rh   -0.04169    0.26628   -0.03019
 15 O    -0.09839   -0.04862   -0.04528
 16 O     0.01471   -0.07597   -0.05938
 17 O     0.00251    0.15533   -0.03366
 18 O    -0.01430    0.01886   -0.01476
 19 Rh    0.22276   -0.14063    0.05222
 20 Rh   -0.17552   -0.10965   -0.08745
 21 O     0.09975    0.12799    0.05023
 22 O     0.05657   -0.17881   -0.03652
 23 O    -0.06043    0.12644   -0.08335
 24 O    -0.00174   -0.00318    1.21331
 25 Rh    0.00952   -0.01676   -0.94802
 26 Rh   -0.00651   -0.00084    1.08427
 27 O    -1.23576    0.01507   -0.63073
 28 O     1.23279    0.01527   -0.63225
 29 O    -0.01638    0.00137   -0.64210
 30 O     0.00698   -0.00129    0.74194
 31 Rh    0.02110    0.02306   -0.02849
 32 Rh    0.05065   -0.00609    0.18059
 33 O    -1.03198    0.02451   -0.02203
 34 O     1.05174    0.01629    0.03715
 35 O     0.00624    0.02033   -0.29029
 36 O     0.05168    0.14536    0.07992
 37 Rh    0.03262    0.10977    0.09381
 38 Rh    0.01673   -0.04675   -0.14468
 39 O    -0.03909    0.07819    0.05864
 40 O    -0.02360    0.26829   -0.11200
 41 O    -0.02117   -0.03935    0.05324
 42 O     0.00852    0.14289   -0.08598
 43 Rh    0.02865   -0.01633    0.05747
 44 Rh   -0.08605    0.18952   -0.45468
 45 O     0.09824   -0.21406    0.15403
 46 O    -0.03507    0.04685    0.21330
 47 O     0.04617   -0.11406    0.06990
 48 O    -0.00155    0.01930    1.19122
 49 Rh    0.00952    0.02153   -0.94605
 50 Rh   -0.00562   -0.00094    1.10103
 51 O    -1.23550   -0.01483   -0.63014
 52 O     1.23272   -0.01488   -0.63170
 53 O    -0.01963   -0.01916   -0.71047
 54 O     0.00557    0.02042    0.66381
 55 Rh    0.01546   -0.01914   -0.01224
 56 Rh    0.06319    0.09306    0.38085
 57 O    -1.04278   -0.00308    0.00831
 58 O     1.06001    0.00042    0.06496
 59 O     0.02810    0.09445   -0.26210
 60 O    -0.00967   -0.16214   -0.13441
 61 Rh   -0.04848   -0.00255   -0.07320
 62 Rh   -0.01479   -0.22978   -0.14095
 63 O     0.00593    0.06003   -0.00683
 64 O    -0.04104   -0.07896   -0.00558
 65 O     0.00452   -0.06198    0.04054
 66 O    -0.03281   -0.12414   -0.10900
 67 Rh   -0.12845    0.04586   -0.04266
 68 Rh   -0.13320    0.11589    0.13534
 69 O     0.04841    0.10716   -0.04195
 70 O     0.05115   -0.15502    0.10850
 71 O    -0.01357   -0.03354    0.18286
 72 N     0.25930    1.08668    0.79838
 73 O    -0.02222   -0.01763    0.03638
 74 N    -0.24778   -1.06941   -0.79951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029951    3.649148   25.973338    ( 0.0000,  0.0000,  0.0000)
  73 O      3.305734    4.754929   23.013230    ( 0.0000,  0.0000,  0.0000)
  74 N      3.207034    4.541473   26.579349    ( 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  20:23:35  -2.74   +inf  -461.882816    36     1      
iter:   2  20:26:43  -1.82  -2.06  -490.278106    35     1      
iter:   3  20:29:51  -2.09  -1.41  -464.198900    3      1      
iter:   4  20:32:59  -2.72  -1.85  -461.053309    36     1      
iter:   5  20:36:07  -3.32  -2.61  -460.993575    2      1      
iter:   6  20:39:15  -3.49  -2.77  -460.943954    3      1      
iter:   7  20:42:23  -3.98  -3.20  -460.949765    3      1      
iter:   8  20:45:31  -4.36  -2.92  -460.929835    3      1      
iter:   9  20:48:39  -4.68  -3.41  -460.926566    3      1      
iter:  10  20:51:47  -4.63  -3.32  -460.919615    3      1      
iter:  11  20:54:55  -4.17  -3.48  -460.913089    3      1      
iter:  12  20:58:03  -4.28  -3.68  -460.910548    3      1      
iter:  13  21:01:12  -5.31  -3.61  -460.912932    2      1      
iter:  14  21:04:20  -5.42  -3.50  -460.910953    3      1      
iter:  15  21:07:28  -5.52  -3.78  -460.911150    3      1      
iter:  16  21:10:34  -5.66  -3.69  -460.910693    3      1      
iter:  17  21:13:40  -5.87  -3.94  -460.911135    3      1      
iter:  18  21:16:46  -5.77  -3.69  -460.909415    3      1      
iter:  19  21:19:51  -5.87  -4.08  -460.909727    3      1      
iter:  20  21:22:57  -5.88  -4.20  -460.909594    3      1      
iter:  21  21:26:03  -6.46  -4.22  -460.909331    2      1      
iter:  22  21:29:09  -6.32  -4.34  -460.909344    3      1      
iter:  23  21:32:15  -6.71  -4.45  -460.909357    2      1      
iter:  24  21:35:20  -6.95  -4.42  -460.909175    2      1      
iter:  25  21:38:26  -7.59  -4.50  -460.909272    2      1      

Converged after 25 iterations.

Dipole moment: (-93.876360, -51.899089, -0.366634) |e|*Ang

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

Kinetic:        +98.231118
Potential:     -257.270683
External:        +0.000000
XC:            -324.252447
Entropy (-ST):   -1.853123
Local:          +23.309302
--------------------------
Free energy:   -461.835833
Extrapolated:  -460.909272

Fermi level: -6.68682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75129    0.14573
  0   331     -6.72760    0.13346
  0   332     -6.67906    0.10680
  0   333     -6.63994    0.08553

  1   330     -6.75766    0.29779
  1   331     -6.75093    0.29111
  1   332     -6.73182    0.27139
  1   333     -6.58887    0.12133



Forces in eV/Ang:
  0 O    -0.00206   -0.02436    1.19075
  1 Rh    0.00930    0.01019   -0.96582
  2 Rh   -0.00593    0.00051    1.09169
  3 O    -1.20624    0.00085   -0.62988
  4 O     1.20333    0.00069   -0.63142
  5 O    -0.02070   -0.02086   -0.70526
  6 O     0.00596   -0.00986    0.66325
  7 Rh    0.01476   -0.02957   -0.04979
  8 Rh    0.06093    0.01477    0.16918
  9 O    -1.00669    0.00329    0.00689
 10 O     1.02437    0.00466    0.07257
 11 O     0.02604   -0.04989   -0.30487
 12 O    -0.03945   -0.07652    0.26529
 13 Rh    0.08109   -0.30975    0.04815
 14 Rh   -0.04173    0.26644   -0.03133
 15 O    -0.09868   -0.04865   -0.04651
 16 O     0.01493   -0.07597   -0.05982
 17 O     0.00338    0.15454   -0.02907
 18 O    -0.01438    0.01904   -0.01495
 19 Rh    0.22266   -0.14015    0.06668
 20 Rh   -0.17511   -0.10929   -0.07421
 21 O     0.09897    0.12818    0.05267
 22 O     0.05705   -0.17871   -0.03516
 23 O    -0.06062    0.12725   -0.07501
 24 O    -0.00176   -0.00318    1.21385
 25 Rh    0.00952   -0.01677   -0.95175
 26 Rh   -0.00652   -0.00083    1.07414
 27 O    -1.23473    0.01508   -0.63506
 28 O     1.23177    0.01528   -0.63653
 29 O    -0.01617    0.00137   -0.63929
 30 O     0.00751   -0.00127    0.74127
 31 Rh    0.02111    0.02316   -0.02781
 32 Rh    0.05062   -0.00609    0.18164
 33 O    -1.03118    0.02452   -0.02134
 34 O     1.05095    0.01630    0.03783
 35 O     0.00596    0.02036   -0.29090
 36 O     0.05144    0.14530    0.08046
 37 Rh    0.03282    0.11038    0.09226
 38 Rh    0.01672   -0.04670   -0.14535
 39 O    -0.03936    0.07828    0.05798
 40 O    -0.02334    0.26834   -0.11175
 41 O    -0.02142   -0.03928    0.05103
 42 O     0.00867    0.14298   -0.08593
 43 Rh    0.02834   -0.01625    0.07284
 44 Rh   -0.08532    0.18956   -0.45149
 45 O     0.09464   -0.21628    0.16999
 46 O    -0.03128    0.04569    0.23043
 47 O     0.04676   -0.11461    0.08192
 48 O    -0.00156    0.01926    1.19172
 49 Rh    0.00951    0.02153   -0.94980
 50 Rh   -0.00563   -0.00095    1.09096
 51 O    -1.23447   -0.01484   -0.63447
 52 O     1.23170   -0.01489   -0.63599
 53 O    -0.01944   -0.01923   -0.70759
 54 O     0.00606    0.02046    0.66325
 55 Rh    0.01546   -0.01923   -0.01155
 56 Rh    0.06314    0.09300    0.38178
 57 O    -1.04199   -0.00307    0.00900
 58 O     1.05923    0.00043    0.06564
 59 O     0.02784    0.09438   -0.26265
 60 O    -0.00965   -0.16144   -0.13381
 61 Rh   -0.04828   -0.00312   -0.07464
 62 Rh   -0.01482   -0.22997   -0.14214
 63 O     0.00561    0.05995   -0.00755
 64 O    -0.04077   -0.07899   -0.00537
 65 O     0.00524   -0.06155    0.04521
 66 O    -0.03294   -0.12432   -0.10891
 67 Rh   -0.12865    0.04527   -0.02797
 68 Rh   -0.13312    0.11599    0.15022
 69 O     0.04493    0.10915   -0.02902
 70 O     0.05471   -0.15417    0.12372
 71 O    -0.01345   -0.03371    0.19026
 72 N    -0.25366   -1.48232   -0.95662
 73 O    -0.02347   -0.01489    0.05095
 74 N     0.30459    1.55376    0.96550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029160    3.642400   25.964978    ( 0.0000,  0.0000,  0.0000)
  73 O      3.306452    4.754702   23.013070    ( 0.0000,  0.0000,  0.0000)
  74 N      3.207870    4.544838   26.579431    ( 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  21:51:50  -3.14   +inf  -461.250984    37     1      
iter:   2  21:54:58  -2.46  -2.35  -471.597939    3      1      
iter:   3  21:58:06  -2.60  -1.57  -461.469540    3      1      
iter:   4  22:01:13  -3.38  -2.20  -460.976560    3      1      
iter:   5  22:04:21  -4.10  -2.88  -460.946186    3      1      
iter:   6  22:07:29  -4.42  -3.13  -460.935115    2      1      
iter:   7  22:10:37  -4.75  -3.47  -460.930411    3      1      
iter:   8  22:13:45  -5.00  -3.30  -460.927598    3      1      
iter:   9  22:16:53  -4.72  -3.40  -460.924762    3      1      
iter:  10  22:20:01  -4.61  -3.16  -460.921493    3      1      
iter:  11  22:23:09  -4.76  -3.32  -460.920745    3      1      
iter:  12  22:26:17  -5.32  -3.83  -460.920179    3      1      
iter:  13  22:29:25  -5.81  -3.90  -460.919733    2      1      
iter:  14  22:32:32  -5.68  -3.96  -460.920238    3      1      
iter:  15  22:35:40  -5.92  -3.87  -460.919840    2      1      
iter:  16  22:38:48  -5.96  -4.11  -460.919403    3      1      
iter:  17  22:41:54  -5.77  -4.26  -460.919427    3      1      
iter:  18  22:45:00  -6.60  -4.10  -460.919832    2      1      
iter:  19  22:48:06  -6.37  -3.99  -460.919273    3      1      
iter:  20  22:51:12  -6.55  -4.24  -460.919405    2      1      
iter:  21  22:54:18  -6.72  -4.40  -460.919563    2      1      
iter:  22  22:57:24  -7.22  -4.57  -460.919360    2      1      
iter:  23  23:00:30  -7.64  -4.61  -460.919464    2      1      

Converged after 23 iterations.

Dipole moment: (-93.877070, -51.899583, -0.360503) |e|*Ang

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

Kinetic:        +96.325725
Potential:     -255.788842
External:        +0.000000
XC:            -323.833139
Entropy (-ST):   -1.853209
Local:          +23.303396
--------------------------
Free energy:   -461.846068
Extrapolated:  -460.919464

Fermi level: -6.68164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74610    0.14574
  0   331     -6.72250    0.13350
  0   332     -6.67374    0.10673
  0   333     -6.63480    0.08556

  1   330     -6.75256    0.29788
  1   331     -6.74574    0.29110
  1   332     -6.72663    0.27138
  1   333     -6.58361    0.12127



Forces in eV/Ang:
  0 O    -0.00206   -0.02442    1.19238
  1 Rh    0.00931    0.01018   -0.95949
  2 Rh   -0.00593    0.00051    1.10370
  3 O    -1.20691    0.00085   -0.62391
  4 O     1.20398    0.00069   -0.62546
  5 O    -0.02075   -0.02092   -0.70789
  6 O     0.00527   -0.00980    0.66278
  7 Rh    0.01472   -0.02956   -0.05035
  8 Rh    0.06095    0.01478    0.16839
  9 O    -1.00717    0.00329    0.00630
 10 O     1.02486    0.00466    0.07201
 11 O     0.02642   -0.04997   -0.30460
 12 O    -0.03940   -0.07599    0.26505
 13 Rh    0.08103   -0.30976    0.04988
 14 Rh   -0.04166    0.26631   -0.02980
 15 O    -0.09840   -0.04863   -0.04516
 16 O     0.01467   -0.07598   -0.05897
 17 O     0.00288    0.15597   -0.03139
 18 O    -0.01409    0.01909   -0.01587
 19 Rh    0.22310   -0.14075    0.04991
 20 Rh   -0.17549   -0.11067   -0.09172
 21 O     0.10011    0.12800    0.04561
 22 O     0.05573   -0.17874   -0.04164
 23 O    -0.06039    0.12617   -0.08526
 24 O    -0.00174   -0.00318    1.21548
 25 Rh    0.00952   -0.01676   -0.94540
 26 Rh   -0.00652   -0.00083    1.08618
 27 O    -1.23538    0.01509   -0.62910
 28 O     1.23241    0.01529   -0.63058
 29 O    -0.01627    0.00139   -0.64184
 30 O     0.00675   -0.00128    0.74089
 31 Rh    0.02107    0.02315   -0.02847
 32 Rh    0.05067   -0.00610    0.18071
 33 O    -1.03165    0.02451   -0.02201
 34 O     1.05142    0.01628    0.03721
 35 O     0.00631    0.02034   -0.29059
 36 O     0.05168    0.14535    0.08019
 37 Rh    0.03293    0.11006    0.09458
 38 Rh    0.01667   -0.04674   -0.14406
 39 O    -0.03897    0.07827    0.05896
 40 O    -0.02379    0.26833   -0.11124
 41 O    -0.02201   -0.03931    0.05296
 42 O     0.00855    0.14274   -0.08694
 43 Rh    0.02820   -0.01555    0.05577
 44 Rh   -0.08434    0.18879   -0.47760
 45 O     0.10053   -0.21482    0.14750
 46 O    -0.03632    0.04808    0.20886
 47 O     0.04653   -0.11413    0.06870
 48 O    -0.00156    0.01931    1.19334
 49 Rh    0.00952    0.02152   -0.94343
 50 Rh   -0.00563   -0.00095    1.10296
 51 O    -1.23511   -0.01485   -0.62851
 52 O     1.23234   -0.01490   -0.63004
 53 O    -0.01950   -0.01920   -0.71024
 54 O     0.00537    0.02038    0.66277
 55 Rh    0.01544   -0.01922   -0.01223
 56 Rh    0.06315    0.09301    0.38102
 57 O    -1.04245   -0.00307    0.00833
 58 O     1.05969    0.00044    0.06502
 59 O     0.02822    0.09446   -0.26245
 60 O    -0.00960   -0.16196   -0.13405
 61 Rh   -0.04819   -0.00282   -0.07253
 62 Rh   -0.01478   -0.22981   -0.14059
 63 O     0.00606    0.05994   -0.00647
 64 O    -0.04123   -0.07900   -0.00485
 65 O     0.00481   -0.06266    0.04247
 66 O    -0.03261   -0.12441   -0.10996
 67 Rh   -0.12912    0.04527   -0.04509
 68 Rh   -0.13305    0.11743    0.13059
 69 O     0.05033    0.10743   -0.04757
 70 O     0.05042   -0.15683    0.10481
 71 O    -0.01359   -0.03306    0.17950
 72 N     0.05946    0.13867    0.15713
 73 O    -0.02710   -0.01730    0.07099
 74 N    -0.02380   -0.10519   -0.14666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029009    3.641852   25.962661    ( 0.0000,  0.0000,  0.0000)
  73 O      3.306313    4.754797   23.014067    ( 0.0000,  0.0000,  0.0000)
  74 N      3.207863    4.545168   26.576643    ( 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  23:07:35  -4.49   +inf  -460.937960    2      1      
iter:   2  23:10:43  -3.63  -2.96  -461.713328    2      1      
iter:   3  23:13:52  -3.80  -2.09  -460.927319    2      1      
iter:   4  23:17:01  -4.83  -3.29  -460.920158    2      1      
iter:   5  23:20:09  -5.42  -4.12  -460.920143    2      1      
iter:   6  23:23:18  -5.84  -4.05  -460.919841    2      1      
iter:   7  23:26:26  -6.44  -4.30  -460.919497    2      1      
iter:   8  23:29:34  -6.61  -4.42  -460.919270    2      1      
iter:   9  23:32:42  -6.86  -4.46  -460.919296    2      1      
iter:  10  23:35:50  -6.95  -4.47  -460.919344    2      1      
iter:  11  23:38:57  -7.09  -4.94  -460.919328    2      1      
iter:  12  23:42:06  -7.42  -5.01  -460.919402    2      1      

Converged after 12 iterations.

Dipole moment: (-93.876956, -51.899717, -0.360991) |e|*Ang

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

Kinetic:        +95.909779
Potential:     -255.422225
External:        +0.000000
XC:            -323.783899
Entropy (-ST):   -1.853313
Local:          +23.303599
--------------------------
Free energy:   -461.846058
Extrapolated:  -460.919402

Fermi level: -6.68213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74660    0.14574
  0   331     -6.72296    0.13348
  0   332     -6.67432    0.10677
  0   333     -6.63526    0.08554

  1   330     -6.75300    0.29783
  1   331     -6.74623    0.29110
  1   332     -6.72713    0.27140
  1   333     -6.58413    0.12129



Forces in eV/Ang:
  0 O    -0.00204   -0.02441    1.18971
  1 Rh    0.00931    0.01018   -0.96240
  2 Rh   -0.00593    0.00050    1.09994
  3 O    -1.20654    0.00085   -0.62677
  4 O     1.20362    0.00069   -0.62834
  5 O    -0.02080   -0.02092   -0.70799
  6 O     0.00573   -0.00986    0.66524
  7 Rh    0.01474   -0.02957   -0.05092
  8 Rh    0.06094    0.01478    0.16811
  9 O    -1.00677    0.00329    0.00600
 10 O     1.02446    0.00466    0.07163
 11 O     0.02610   -0.04994   -0.30504
 12 O    -0.03940   -0.07590    0.26447
 13 Rh    0.08105   -0.30975    0.04867
 14 Rh   -0.04169    0.26639   -0.03060
 15 O    -0.09850   -0.04862   -0.04570
 16 O     0.01478   -0.07597   -0.05956
 17 O     0.00268    0.15505   -0.03412
 18 O    -0.01429    0.01888   -0.01573
 19 Rh    0.22276   -0.14050    0.05795
 20 Rh   -0.17522   -0.10887   -0.08294
 21 O     0.09945    0.12812    0.05135
 22 O     0.05658   -0.17872   -0.03566
 23 O    -0.06045    0.12686   -0.07516
 24 O    -0.00173   -0.00318    1.21279
 25 Rh    0.00952   -0.01679   -0.94830
 26 Rh   -0.00652   -0.00083    1.08240
 27 O    -1.23502    0.01509   -0.63196
 28 O     1.23206    0.01529   -0.63347
 29 O    -0.01629    0.00138   -0.64204
 30 O     0.00726   -0.00128    0.74334
 31 Rh    0.02110    0.02314   -0.02897
 32 Rh    0.05065   -0.00609    0.18060
 33 O    -1.03125    0.02452   -0.02219
 34 O     1.05102    0.01630    0.03694
 35 O     0.00603    0.02035   -0.29099
 36 O     0.05164    0.14532    0.07946
 37 Rh    0.03292    0.11004    0.09303
 38 Rh    0.01669   -0.04672   -0.14492
 39 O    -0.03924    0.07814    0.05832
 40 O    -0.02347    0.26821   -0.11202
 41 O    -0.02183   -0.03925    0.05291
 42 O     0.00867    0.14289   -0.08668
 43 Rh    0.02812   -0.01609    0.06462
 44 Rh   -0.08475    0.18898   -0.44495
 45 O     0.09769   -0.21641    0.15911
 46 O    -0.03369    0.04676    0.22028
 47 O     0.04667   -0.11448    0.08004
 48 O    -0.00154    0.01931    1.19067
 49 Rh    0.00952    0.02156   -0.94633
 50 Rh   -0.00563   -0.00094    1.09920
 51 O    -1.23475   -0.01485   -0.63137
 52 O     1.23198   -0.01490   -0.63292
 53 O    -0.01955   -0.01919   -0.71037
 54 O     0.00583    0.02045    0.66523
 55 Rh    0.01546   -0.01920   -0.01271
 56 Rh    0.06314    0.09301    0.38073
 57 O    -1.04206   -0.00308    0.00814
 58 O     1.05929    0.00043    0.06475
 59 O     0.02791    0.09443   -0.26282
 60 O    -0.00959   -0.16207   -0.13467
 61 Rh   -0.04819   -0.00282   -0.07398
 62 Rh   -0.01480   -0.22992   -0.14138
 63 O     0.00574    0.06007   -0.00714
 64 O    -0.04091   -0.07887   -0.00561
 65 O     0.00469   -0.06182    0.04002
 66 O    -0.03278   -0.12423   -0.10992
 67 Rh   -0.12893    0.04548   -0.03631
 68 Rh   -0.13311    0.11574    0.14026
 69 O     0.04772    0.10898   -0.03725
 70 O     0.05263   -0.15540    0.11510
 71 O    -0.01350   -0.03336    0.19003
 72 N     0.06501    0.17315    0.15881
 73 O    -0.02610   -0.01536    0.04326
 74 N    -0.01933   -0.10142   -0.15027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.028923    3.641547   25.958945    ( 0.0000,  0.0000,  0.0000)
  73 O      3.306004    4.755147   23.015252    ( 0.0000,  0.0000,  0.0000)
  74 N      3.207491    4.543382   26.572032    ( 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  00:10:27  -4.05   +inf  -460.919111    3      1      
iter:   2  00:13:35  -4.32  -3.25  -460.992071    3      1      
iter:   3  00:16:43  -4.49  -2.68  -460.931907    3      1      
iter:   4  00:19:51  -4.92  -3.00  -460.921318    3      1      
iter:   5  00:22:59  -5.69  -3.63  -460.919516    2      1      
iter:   6  00:26:06  -5.98  -4.28  -460.920235    2      1      
iter:   7  00:29:14  -5.87  -3.90  -460.919705    3      1      
iter:   8  00:32:22  -6.10  -4.20  -460.919809    2      1      
iter:   9  00:35:30  -6.41  -4.01  -460.919636    2      1      
iter:  10  00:38:38  -6.71  -4.35  -460.919409    2      1      
iter:  11  00:41:46  -7.05  -4.57  -460.919453    2      1      
iter:  12  00:44:54  -6.70  -4.66  -460.919325    2      1      
iter:  13  00:48:02  -7.68  -4.76  -460.919374    2      1      

Converged after 13 iterations.

Dipole moment: (-93.876607, -51.898751, -0.371237) |e|*Ang

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

Kinetic:        +96.209346
Potential:     -255.673184
External:        +0.000000
XC:            -323.837222
Entropy (-ST):   -1.853501
Local:          +23.308437
--------------------------
Free energy:   -461.846124
Extrapolated:  -460.919374

Fermi level: -6.69070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75520    0.14575
  0   331     -6.73159    0.13352
  0   332     -6.68287    0.10677
  0   333     -6.64382    0.08553

  1   330     -6.76159    0.29786
  1   331     -6.75482    0.29112
  1   332     -6.73574    0.27145
  1   333     -6.59267    0.12126



Forces in eV/Ang:
  0 O    -0.00204   -0.02441    1.19096
  1 Rh    0.00930    0.01018   -0.96262
  2 Rh   -0.00593    0.00049    1.10050
  3 O    -1.20647    0.00085   -0.62652
  4 O     1.20354    0.00069   -0.62808
  5 O    -0.02081   -0.02093   -0.70814
  6 O     0.00569   -0.00985    0.66500
  7 Rh    0.01478   -0.02957   -0.05061
  8 Rh    0.06093    0.01469    0.16815
  9 O    -1.00702    0.00329    0.00612
 10 O     1.02470    0.00466    0.07176
 11 O     0.02617   -0.04997   -0.30477
 12 O    -0.03944   -0.07599    0.26492
 13 Rh    0.08107   -0.30976    0.04946
 14 Rh   -0.04168    0.26626   -0.02975
 15 O    -0.09859   -0.04862   -0.04533
 16 O     0.01486   -0.07598   -0.05924
 17 O     0.00272    0.15504   -0.03341
 18 O    -0.01429    0.01894   -0.01508
 19 Rh    0.22275   -0.14039    0.05694
 20 Rh   -0.17530   -0.10843   -0.08767
 21 O     0.09982    0.12804    0.04997
 22 O     0.05631   -0.17880   -0.03698
 23 O    -0.06047    0.12621   -0.08048
 24 O    -0.00173   -0.00318    1.21401
 25 Rh    0.00952   -0.01680   -0.94854
 26 Rh   -0.00652   -0.00083    1.08296
 27 O    -1.23494    0.01508   -0.63171
 28 O     1.23197    0.01528   -0.63321
 29 O    -0.01630    0.00138   -0.64219
 30 O     0.00721   -0.00128    0.74309
 31 Rh    0.02113    0.02308   -0.02866
 32 Rh    0.05064   -0.00607    0.18058
 33 O    -1.03149    0.02449   -0.02211
 34 O     1.05125    0.01626    0.03704
 35 O     0.00611    0.02035   -0.29073
 36 O     0.05161    0.14538    0.08035
 37 Rh    0.03286    0.10990    0.09426
 38 Rh    0.01669   -0.04673   -0.14416
 39 O    -0.03926    0.07817    0.05872
 40 O    -0.02345    0.26824   -0.11178
 41 O    -0.02171   -0.03933    0.05378
 42 O     0.00860    0.14288   -0.08623
 43 Rh    0.02817   -0.01646    0.06251
 44 Rh   -0.08535    0.18946   -0.41410
 45 O     0.09787   -0.21584    0.15819
 46 O    -0.03399    0.04688    0.21883
 47 O     0.04635   -0.11415    0.07432
 48 O    -0.00154    0.01931    1.19192
 49 Rh    0.00952    0.02157   -0.94657
 50 Rh   -0.00563   -0.00093    1.09976
 51 O    -1.23467   -0.01483   -0.63112
 52 O     1.23190   -0.01488   -0.63267
 53 O    -0.01956   -0.01919   -0.71050
 54 O     0.00578    0.02043    0.66498
 55 Rh    0.01549   -0.01914   -0.01241
 56 Rh    0.06314    0.09307    0.38078
 57 O    -1.04230   -0.00305    0.00822
 58 O     1.05952    0.00046    0.06485
 59 O     0.02797    0.09445   -0.26258
 60 O    -0.00963   -0.16203   -0.13419
 61 Rh   -0.04827   -0.00269   -0.07267
 62 Rh   -0.01479   -0.22979   -0.14051
 63 O     0.00572    0.06006   -0.00682
 64 O    -0.04088   -0.07889   -0.00534
 65 O     0.00471   -0.06177    0.04074
 66 O    -0.03278   -0.12426   -0.10921
 67 Rh   -0.12890    0.04570   -0.03762
 68 Rh   -0.13309    0.11484    0.13603
 69 O     0.04817    0.10878   -0.03872
 70 O     0.05204   -0.15508    0.11323
 71 O    -0.01357   -0.03315    0.18515
 72 N     0.03362    0.00245    0.03594
 73 O    -0.02541   -0.01431   -0.00299
 74 N     0.01755    0.09088   -0.00612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.028701    3.640965   25.951246    ( 0.0000,  0.0000,  0.0000)
  73 O      3.305358    4.755875   23.016780    ( 0.0000,  0.0000,  0.0000)
  74 N      3.206713    4.541207   26.563532    ( 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  01:18:38  -3.56   +inf  -460.917725    3      1      
iter:   2  01:21:46  -4.45  -3.69  -460.934413    3      1      
iter:   3  01:24:54  -4.93  -3.03  -460.919901    2      1      
iter:   4  01:28:02  -5.38  -3.65  -460.919845    2      1      
iter:   5  01:31:11  -5.72  -3.67  -460.918988    2      1      
iter:   6  01:34:19  -5.55  -4.16  -460.920335    3      1      
iter:   7  01:37:28  -5.57  -3.69  -460.919071    2      1      
iter:   8  01:40:36  -6.10  -4.19  -460.919130    2      1      
iter:   9  01:43:46  -6.42  -4.04  -460.918851    2      1      
iter:  10  01:46:55  -6.53  -4.51  -460.918578    2      1      
iter:  11  01:50:04  -6.55  -4.52  -460.918681    2      1      
iter:  12  01:53:13  -7.34  -4.77  -460.918789    2      1      
iter:  13  01:56:22  -7.19  -4.64  -460.918702    2      1      
iter:  14  01:59:31  -7.26  -4.92  -460.918677    2      1      
iter:  15  02:02:40  -7.34  -4.77  -460.918817    2      1      
iter:  16  02:05:49  -7.67  -4.70  -460.918681    2      1      

Converged after 16 iterations.

Dipole moment: (-93.876736, -51.899255, -0.366790) |e|*Ang

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

Kinetic:        +96.331521
Potential:     -255.756359
External:        +0.000000
XC:            -323.873675
Entropy (-ST):   -1.853643
Local:          +23.306653
--------------------------
Free energy:   -461.845502
Extrapolated:  -460.918681

Fermi level: -6.68706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75157    0.14576
  0   331     -6.72785    0.13347
  0   332     -6.67916    0.10673
  0   333     -6.64018    0.08554

  1   330     -6.75798    0.29788
  1   331     -6.75121    0.29116
  1   332     -6.73212    0.27146
  1   333     -6.58897    0.12121



Forces in eV/Ang:
  0 O    -0.00204   -0.02444    1.19024
  1 Rh    0.00930    0.01019   -0.96344
  2 Rh   -0.00593    0.00044    1.09975
  3 O    -1.20643    0.00085   -0.62697
  4 O     1.20351    0.00069   -0.62853
  5 O    -0.02081   -0.02096   -0.70809
  6 O     0.00564   -0.00992    0.66505
  7 Rh    0.01480   -0.02957   -0.05083
  8 Rh    0.06097    0.01468    0.16796
  9 O    -1.00707    0.00329    0.00606
 10 O     1.02474    0.00466    0.07170
 11 O     0.02626   -0.04995   -0.30474
 12 O    -0.03956   -0.07571    0.26519
 13 Rh    0.08110   -0.30978    0.04989
 14 Rh   -0.04169    0.26638   -0.02951
 15 O    -0.09855   -0.04863   -0.04529
 16 O     0.01484   -0.07598   -0.05931
 17 O     0.00275    0.15496   -0.03370
 18 O    -0.01428    0.01881   -0.01515
 19 Rh    0.22264   -0.14031    0.05952
 20 Rh   -0.17538   -0.10752   -0.08478
 21 O     0.09962    0.12808    0.05151
 22 O     0.05651   -0.17876   -0.03541
 23 O    -0.06052    0.12639   -0.07832
 24 O    -0.00173   -0.00317    1.21328
 25 Rh    0.00952   -0.01684   -0.94935
 26 Rh   -0.00652   -0.00083    1.08217
 27 O    -1.23491    0.01506   -0.63219
 28 O     1.23194    0.01525   -0.63368
 29 O    -0.01632    0.00138   -0.64217
 30 O     0.00716   -0.00127    0.74321
 31 Rh    0.02114    0.02307   -0.02879
 32 Rh    0.05066   -0.00605    0.18047
 33 O    -1.03156    0.02450   -0.02214
 34 O     1.05132    0.01627    0.03701
 35 O     0.00618    0.02035   -0.29067
 36 O     0.05158    0.14540    0.08046
 37 Rh    0.03275    0.10932    0.09451
 38 Rh    0.01670   -0.04674   -0.14380
 39 O    -0.03920    0.07818    0.05897
 40 O    -0.02349    0.26827   -0.11169
 41 O    -0.02137   -0.03953    0.05318
 42 O     0.00859    0.14295   -0.08623
 43 Rh    0.02842   -0.01655    0.06509
 44 Rh   -0.08660    0.19031   -0.36526
 45 O     0.09696   -0.21466    0.16046
 46 O    -0.03349    0.04717    0.22026
 47 O     0.04630   -0.11416    0.07657
 48 O    -0.00154    0.01933    1.19121
 49 Rh    0.00952    0.02160   -0.94739
 50 Rh   -0.00563   -0.00089    1.09902
 51 O    -1.23465   -0.01481   -0.63160
 52 O     1.23187   -0.01486   -0.63314
 53 O    -0.01957   -0.01916   -0.71042
 54 O     0.00573    0.02049    0.66504
 55 Rh    0.01550   -0.01913   -0.01254
 56 Rh    0.06318    0.09307    0.38055
 57 O    -1.04237   -0.00306    0.00819
 58 O     1.05960    0.00045    0.06482
 59 O     0.02805    0.09443   -0.26255
 60 O    -0.00973   -0.16237   -0.13390
 61 Rh   -0.04838   -0.00207   -0.07237
 62 Rh   -0.01480   -0.22990   -0.14028
 63 O     0.00574    0.06007   -0.00666
 64 O    -0.04088   -0.07891   -0.00520
 65 O     0.00477   -0.06165    0.04060
 66 O    -0.03277   -0.12414   -0.10930
 67 Rh   -0.12859    0.04561   -0.03469
 68 Rh   -0.13322    0.11345    0.13889
 69 O     0.04825    0.10864   -0.03788
 70 O     0.05152   -0.15427    0.11332
 71 O    -0.01354   -0.03331    0.18726
 72 N    -0.01200   -0.27146   -0.06974
 73 O    -0.02209   -0.01725   -0.05868
 74 N     0.04404    0.25847    0.14452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027953    3.638399   25.935089    ( 0.0000,  0.0000,  0.0000)
  73 O      3.304101    4.757339   23.019230    ( 0.0000,  0.0000,  0.0000)
  74 N      3.204673    4.536499   26.545815    ( 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  02:30:36  -2.92   +inf  -460.917068    3      1      
iter:   2  02:33:46  -3.86  -3.54  -460.918810    2      1      
iter:   3  02:36:55  -4.46  -3.47  -460.918924    3      1      
iter:   4  02:40:04  -4.91  -3.60  -460.916834    2      1      
iter:   5  02:43:13  -5.01  -3.40  -460.922204    2      1      
iter:   6  02:46:23  -4.91  -3.21  -460.920204    3      1      
iter:   7  02:49:32  -5.07  -3.42  -460.917217    2      1      
iter:   8  02:52:41  -5.52  -3.76  -460.918133    2      1      
iter:   9  02:55:50  -5.88  -3.56  -460.916070    2      1      
iter:  10  02:59:00  -5.96  -4.26  -460.915876    2      1      
iter:  11  03:02:08  -6.05  -4.42  -460.915667    2      1      
iter:  12  03:05:18  -6.11  -4.45  -460.915921    2      1      
iter:  13  03:08:26  -6.52  -4.18  -460.915721    2      1      
iter:  14  03:11:34  -7.02  -4.41  -460.915872    2      1      
iter:  15  03:14:42  -6.95  -4.78  -460.915689    2      1      
iter:  16  03:17:50  -7.00  -4.32  -460.916004    2      1      
iter:  17  03:20:58  -7.49  -4.49  -460.915830    2      1      

Converged after 17 iterations.

Dipole moment: (-93.876758, -51.899379, -0.368740) |e|*Ang

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

Kinetic:        +96.608355
Potential:     -255.969770
External:        +0.000000
XC:            -323.937100
Entropy (-ST):   -1.853757
Local:          +23.309564
--------------------------
Free energy:   -461.842708
Extrapolated:  -460.915830

Fermi level: -6.68870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75317    0.14574
  0   331     -6.72991    0.13369
  0   332     -6.68090    0.10678
  0   333     -6.64178    0.08551

  1   330     -6.75961    0.29787
  1   331     -6.75277    0.29107
  1   332     -6.73373    0.27142
  1   333     -6.59063    0.12122



Forces in eV/Ang:
  0 O    -0.00204   -0.02429    1.19005
  1 Rh    0.00929    0.01018   -0.96331
  2 Rh   -0.00593    0.00065    1.09980
  3 O    -1.20653    0.00085   -0.62716
  4 O     1.20361    0.00068   -0.62873
  5 O    -0.02080   -0.02088   -0.70785
  6 O     0.00571   -0.00976    0.66491
  7 Rh    0.01480   -0.02963   -0.05110
  8 Rh    0.06099    0.01498    0.16789
  9 O    -1.00690    0.00329    0.00597
 10 O     1.02456    0.00465    0.07160
 11 O     0.02617   -0.04984   -0.30490
 12 O    -0.03956   -0.07525    0.26474
 13 Rh    0.08117   -0.30988    0.04945
 14 Rh   -0.04170    0.26650   -0.03027
 15 O    -0.09866   -0.04864   -0.04564
 16 O     0.01496   -0.07599   -0.05965
 17 O     0.00272    0.15481   -0.03436
 18 O    -0.01430    0.01886   -0.01507
 19 Rh    0.22255   -0.14037    0.06043
 20 Rh   -0.17556   -0.10666   -0.08332
 21 O     0.09953    0.12809    0.05168
 22 O     0.05663   -0.17876   -0.03520
 23 O    -0.06060    0.12634   -0.07832
 24 O    -0.00173   -0.00315    1.21324
 25 Rh    0.00953   -0.01657   -0.94928
 26 Rh   -0.00652   -0.00081    1.08230
 27 O    -1.23500    0.01515   -0.63230
 28 O     1.23203    0.01534   -0.63379
 29 O    -0.01628    0.00137   -0.64205
 30 O     0.00725   -0.00127    0.74285
 31 Rh    0.02111    0.02335   -0.02917
 32 Rh    0.05062   -0.00597    0.18024
 33 O    -1.03137    0.02457   -0.02228
 34 O     1.05115    0.01635    0.03686
 35 O     0.00610    0.02039   -0.29092
 36 O     0.05160    0.14550    0.08001
 37 Rh    0.03256    0.10877    0.09386
 38 Rh    0.01671   -0.04666   -0.14475
 39 O    -0.03921    0.07817    0.05858
 40 O    -0.02343    0.26832   -0.11200
 41 O    -0.02068   -0.03982    0.05312
 42 O     0.00859    0.14307   -0.08617
 43 Rh    0.02890   -0.01736    0.06632
 44 Rh   -0.08882    0.19228   -0.30527
 45 O     0.09585   -0.21355    0.16541
 46 O    -0.03318    0.04659    0.22348
 47 O     0.04623   -0.11406    0.07663
 48 O    -0.00154    0.01916    1.19103
 49 Rh    0.00952    0.02134   -0.94732
 50 Rh   -0.00563   -0.00111    1.09908
 51 O    -1.23475   -0.01490   -0.63170
 52 O     1.23197   -0.01495   -0.63324
 53 O    -0.01956   -0.01924   -0.71013
 54 O     0.00580    0.02034    0.66489
 55 Rh    0.01547   -0.01935   -0.01289
 56 Rh    0.06320    0.09269    0.38038
 57 O    -1.04220   -0.00312    0.00804
 58 O     1.05944    0.00037    0.06466
 59 O     0.02795    0.09430   -0.26273
 60 O    -0.00974   -0.16303   -0.13422
 61 Rh   -0.04859   -0.00135   -0.07282
 62 Rh   -0.01481   -0.23011   -0.14100
 63 O     0.00564    0.06013   -0.00712
 64 O    -0.04073   -0.07890   -0.00558
 65 O     0.00477   -0.06144    0.04019
 66 O    -0.03279   -0.12410   -0.10922
 67 Rh   -0.12807    0.04629   -0.03275
 68 Rh   -0.13339    0.11139    0.14031
 69 O     0.04885    0.10928   -0.03596
 70 O     0.05008   -0.15178    0.11372
 71 O    -0.01355   -0.03338    0.18730
 72 N    -0.04754   -0.57202   -0.25290
 73 O    -0.01885   -0.01933   -0.13252
 74 N     0.09767    0.57903    0.41196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027227    3.636340   25.918131    ( 0.0000,  0.0000,  0.0000)
  73 O      3.302695    4.758918   23.021562    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202468    4.532465   26.527843    ( 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  -2.91   +inf  -460.918541    3      1      
iter:   2  04:00:47  -3.53  -3.01  -461.453326    2      1      
iter:   3  04:03:56  -3.90  -2.19  -460.917631    2      1      
iter:   4  04:07:04  -4.50  -3.45  -460.913935    3      1      
iter:   5  04:10:13  -4.85  -3.57  -460.913221    3      1      
iter:   6  04:13:20  -4.91  -3.59  -460.914803    3      1      
iter:   7  04:16:29  -4.95  -3.48  -460.912512    2      1      
iter:   8  04:19:36  -5.50  -3.88  -460.912467    2      1      
iter:   9  04:22:45  -5.81  -3.89  -460.911866    2      1      
iter:  10  04:25:53  -5.75  -4.38  -460.911881    3      1      
iter:  11  04:29:01  -6.35  -4.18  -460.911968    2      1      
iter:  12  04:32:09  -6.36  -4.19  -460.911827    2      1      
iter:  13  04:35:17  -6.97  -4.39  -460.912003    2      1      
iter:  14  04:38:25  -6.91  -4.42  -460.911985    2      1      
iter:  15  04:41:33  -6.84  -4.38  -460.911700    2      1      
iter:  16  04:44:41  -7.16  -4.35  -460.912001    2      1      
iter:  17  04:47:48  -7.37  -4.68  -460.911856    2      1      
iter:  18  04:50:56  -7.63  -4.76  -460.911936    2      1      

Converged after 18 iterations.

Dipole moment: (-93.876744, -51.899737, -0.369988) |e|*Ang

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

Kinetic:        +96.851484
Potential:     -256.158528
External:        +0.000000
XC:            -323.989955
Entropy (-ST):   -1.853844
Local:          +23.311984
--------------------------
Free energy:   -461.838858
Extrapolated:  -460.911936

Fermi level: -6.68983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75427    0.14572
  0   331     -6.73108    0.13371
  0   332     -6.68203    0.10678
  0   333     -6.64291    0.08551

  1   330     -6.76074    0.29787
  1   331     -6.75383    0.29099
  1   332     -6.73483    0.27139
  1   333     -6.59175    0.12121



Forces in eV/Ang:
  0 O    -0.00204   -0.02437    1.18988
  1 Rh    0.00927    0.01018   -0.96321
  2 Rh   -0.00593    0.00055    1.10008
  3 O    -1.20650    0.00084   -0.62711
  4 O     1.20358    0.00068   -0.62868
  5 O    -0.02079   -0.02094   -0.70746
  6 O     0.00572   -0.00984    0.66521
  7 Rh    0.01480   -0.02964   -0.05094
  8 Rh    0.06102    0.01492    0.16793
  9 O    -1.00687    0.00328    0.00600
 10 O     1.02453    0.00465    0.07163
 11 O     0.02614   -0.04982   -0.30470
 12 O    -0.03956   -0.07517    0.26442
 13 Rh    0.08123   -0.30988    0.04920
 14 Rh   -0.04170    0.26674   -0.03073
 15 O    -0.09851   -0.04863   -0.04633
 16 O     0.01483   -0.07598   -0.06030
 17 O     0.00267    0.15485   -0.03523
 18 O    -0.01434    0.01910   -0.01560
 19 Rh    0.22253   -0.14034    0.06008
 20 Rh   -0.17580   -0.10529   -0.08258
 21 O     0.09976    0.12815    0.05080
 22 O     0.05637   -0.17868   -0.03603
 23 O    -0.06055    0.12677   -0.07846
 24 O    -0.00174   -0.00313    1.21299
 25 Rh    0.00952   -0.01672   -0.94919
 26 Rh   -0.00652   -0.00080    1.08263
 27 O    -1.23497    0.01510   -0.63227
 28 O     1.23200    0.01529   -0.63375
 29 O    -0.01627    0.00137   -0.64165
 30 O     0.00726   -0.00127    0.74326
 31 Rh    0.02109    0.02325   -0.02890
 32 Rh    0.05060   -0.00593    0.18043
 33 O    -1.03136    0.02456   -0.02211
 34 O     1.05115    0.01634    0.03704
 35 O     0.00605    0.02040   -0.29076
 36 O     0.05161    0.14557    0.07996
 37 Rh    0.03235    0.10848    0.09363
 38 Rh    0.01675   -0.04669   -0.14477
 39 O    -0.03905    0.07817    0.05803
 40 O    -0.02358    0.26837   -0.11231
 41 O    -0.02007   -0.04018    0.05228
 42 O     0.00856    0.14309   -0.08642
 43 Rh    0.02946   -0.01735    0.06675
 44 Rh   -0.09136    0.19454   -0.24539
 45 O     0.09444   -0.21146    0.16807
 46 O    -0.03263    0.04677    0.22423
 47 O     0.04614   -0.11405    0.07630
 48 O    -0.00154    0.01923    1.19086
 49 Rh    0.00952    0.02149   -0.94723
 50 Rh   -0.00563   -0.00102    1.09938
 51 O    -1.23472   -0.01484   -0.63167
 52 O     1.23194   -0.01489   -0.63320
 53 O    -0.01955   -0.01918   -0.70971
 54 O     0.00581    0.02041    0.66518
 55 Rh    0.01545   -0.01926   -0.01261
 56 Rh    0.06324    0.09273    0.38032
 57 O    -1.04219   -0.00311    0.00819
 58 O     1.05944    0.00039    0.06482
 59 O     0.02793    0.09429   -0.26254
 60 O    -0.00976   -0.16329   -0.13447
 61 Rh   -0.04881   -0.00099   -0.07288
 62 Rh   -0.01481   -0.23035   -0.14148
 63 O     0.00573    0.06016   -0.00774
 64 O    -0.04079   -0.07893   -0.00609
 65 O     0.00474   -0.06136    0.03952
 66 O    -0.03285   -0.12415   -0.10978
 67 Rh   -0.12749    0.04603   -0.03161
 68 Rh   -0.13360    0.10880    0.14102
 69 O     0.04926    0.10906   -0.03638
 70 O     0.04878   -0.14996    0.11159
 71 O    -0.01346   -0.03386    0.18697
 72 N    -0.10880   -0.88625   -0.46318
 73 O    -0.01393   -0.02089   -0.20278
 74 N     0.15876    0.84995    0.59020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.026340    3.634188   25.900612    ( 0.0000,  0.0000,  0.0000)
  73 O      3.301202    4.760479   23.023659    ( 0.0000,  0.0000,  0.0000)
  74 N      3.200382    4.528784   26.509431    ( 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  05:19:25  -2.89   +inf  -460.913933    3      1      
iter:   2  05:22:33  -3.54  -3.02  -461.418258    3      1      
iter:   3  05:25:41  -3.94  -2.21  -460.917459    3      1      
iter:   4  05:28:49  -4.44  -3.29  -460.911062    3      1      
iter:   5  05:31:56  -4.89  -3.47  -460.909507    3      1      
iter:   6  05:35:04  -4.88  -3.69  -460.910433    3      1      
iter:   7  05:38:12  -5.03  -3.55  -460.908733    2      1      
iter:   8  05:41:20  -5.53  -3.97  -460.908810    2      1      
iter:   9  05:44:28  -5.81  -3.91  -460.908383    2      1      
iter:  10  05:47:36  -5.79  -4.29  -460.908330    3      1      
iter:  11  05:50:44  -6.54  -4.16  -460.908287    2      1      
iter:  12  05:53:52  -6.58  -4.50  -460.908374    2      1      
iter:  13  05:57:00  -6.66  -4.57  -460.908175    2      1      
iter:  14  06:00:08  -6.97  -4.41  -460.908516    2      1      
iter:  15  06:03:17  -7.08  -4.32  -460.908198    2      1      
iter:  16  06:06:25  -7.12  -4.53  -460.908499    2      1      
iter:  17  06:09:34  -7.29  -4.41  -460.908275    2      1      
iter:  18  06:12:42  -7.80  -5.03  -460.908355    2      1      

Converged after 18 iterations.

Dipole moment: (-93.876778, -51.899945, -0.372207) |e|*Ang

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

Kinetic:        +97.062230
Potential:     -256.326022
External:        +0.000000
XC:            -324.032130
Entropy (-ST):   -1.853991
Local:          +23.314562
--------------------------
Free energy:   -461.835351
Extrapolated:  -460.908355

Fermi level: -6.69154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75601    0.14574
  0   331     -6.73300    0.13382
  0   332     -6.68376    0.10679
  0   333     -6.64462    0.08551

  1   330     -6.76253    0.29795
  1   331     -6.75539    0.29085
  1   332     -6.73655    0.27140
  1   333     -6.59342    0.12118



Forces in eV/Ang:
  0 O    -0.00204   -0.02440    1.19011
  1 Rh    0.00925    0.01022   -0.96223
  2 Rh   -0.00592    0.00047    1.10078
  3 O    -1.20662    0.00085   -0.62686
  4 O     1.20370    0.00069   -0.62843
  5 O    -0.02080   -0.02099   -0.70769
  6 O     0.00570   -0.00985    0.66558
  7 Rh    0.01479   -0.02964   -0.05037
  8 Rh    0.06107    0.01480    0.16863
  9 O    -1.00689    0.00329    0.00626
 10 O     1.02454    0.00466    0.07189
 11 O     0.02606   -0.04989   -0.30445
 12 O    -0.03948   -0.07542    0.26409
 13 Rh    0.08128   -0.30988    0.04935
 14 Rh   -0.04168    0.26652   -0.03058
 15 O    -0.09847   -0.04863   -0.04610
 16 O     0.01481   -0.07598   -0.05988
 17 O     0.00257    0.15462   -0.03497
 18 O    -0.01437    0.01901   -0.01617
 19 Rh    0.22237   -0.14027    0.06161
 20 Rh   -0.17608   -0.10446   -0.08148
 21 O     0.09966    0.12822    0.05053
 22 O     0.05656   -0.17858   -0.03619
 23 O    -0.06054    0.12665   -0.07835
 24 O    -0.00174   -0.00313    1.21319
 25 Rh    0.00952   -0.01680   -0.94817
 26 Rh   -0.00652   -0.00082    1.08327
 27 O    -1.23509    0.01507   -0.63205
 28 O     1.23212    0.01526   -0.63354
 29 O    -0.01628    0.00135   -0.64183
 30 O     0.00725   -0.00128    0.74373
 31 Rh    0.02106    0.02312   -0.02839
 32 Rh    0.05060   -0.00591    0.18095
 33 O    -1.03135    0.02453   -0.02188
 34 O     1.05116    0.01631    0.03729
 35 O     0.00602    0.02039   -0.29054
 36 O     0.05166    0.14567    0.08005
 37 Rh    0.03210    0.10806    0.09395
 38 Rh    0.01679   -0.04671   -0.14455
 39 O    -0.03887    0.07814    0.05801
 40 O    -0.02373    0.26841   -0.11196
 41 O    -0.01948   -0.04050    0.05220
 42 O     0.00851    0.14314   -0.08699
 43 Rh    0.03008   -0.01801    0.06769
 44 Rh   -0.09401    0.19689   -0.20009
 45 O     0.09332   -0.21009    0.17129
 46 O    -0.03236    0.04614    0.22539
 47 O     0.04612   -0.11406    0.07625
 48 O    -0.00154    0.01926    1.19108
 49 Rh    0.00951    0.02154   -0.94623
 50 Rh   -0.00562   -0.00093    1.10007
 51 O    -1.23485   -0.01482   -0.63147
 52 O     1.23206   -0.01487   -0.63300
 53 O    -0.01955   -0.01913   -0.70988
 54 O     0.00579    0.02043    0.66556
 55 Rh    0.01542   -0.01914   -0.01209
 56 Rh    0.06329    0.09285    0.38093
 57 O    -1.04219   -0.00309    0.00841
 58 O     1.05946    0.00040    0.06505
 59 O     0.02786    0.09437   -0.26228
 60 O    -0.00971   -0.16327   -0.13473
 61 Rh   -0.04906   -0.00052   -0.07240
 62 Rh   -0.01479   -0.23015   -0.14133
 63 O     0.00585    0.06022   -0.00776
 64 O    -0.04088   -0.07895   -0.00597
 65 O     0.00470   -0.06106    0.04006
 66 O    -0.03288   -0.12398   -0.11034
 67 Rh   -0.12685    0.04645   -0.03000
 68 Rh   -0.13382    0.10676    0.14174
 69 O     0.04978    0.10939   -0.03618
 70 O     0.04739   -0.14752    0.10980
 71 O    -0.01344   -0.03374    0.18685
 72 N    -0.16145   -1.08320   -0.65343
 73 O    -0.00703   -0.02087   -0.25827
 74 N     0.19274    1.08314    0.70784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.025170    3.632714   25.881955    ( 0.0000,  0.0000,  0.0000)
  73 O      3.299389    4.762178   23.025546    ( 0.0000,  0.0000,  0.0000)
  74 N      3.198107    4.525951   26.490104    ( 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  -2.86   +inf  -460.906481    3      1      
iter:   2  06:37:58  -3.71  -3.12  -460.943847    3      1      
iter:   3  06:41:06  -4.19  -2.81  -460.927520    3      1      
iter:   4  06:44:15  -4.74  -2.90  -460.905198    2      1      
iter:   5  06:47:25  -5.11  -3.86  -460.903806    2      1      
iter:   6  06:50:34  -4.84  -3.76  -460.906123    3      1      
iter:   7  06:53:43  -5.23  -3.49  -460.904062    2      1      
iter:   8  06:56:52  -5.61  -3.85  -460.903882    2      1      
iter:   9  07:00:00  -5.82  -3.87  -460.903511    2      1      
iter:  10  07:03:09  -5.99  -3.90  -460.903257    2      1      
iter:  11  07:06:17  -6.07  -4.31  -460.903036    2      1      
iter:  12  07:09:25  -6.53  -4.19  -460.903705    2      1      
iter:  13  07:12:33  -6.39  -4.18  -460.903158    2      1      
iter:  14  07:15:41  -6.95  -4.43  -460.903292    2      1      
iter:  15  07:18:50  -7.08  -4.61  -460.903249    2      1      
iter:  16  07:21:59  -7.14  -4.38  -460.903294    2      1      
iter:  17  07:25:08  -7.61  -4.56  -460.903216    2      1      

Converged after 17 iterations.

Dipole moment: (-93.876599, -51.899950, -0.374003) |e|*Ang

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

Kinetic:        +97.247221
Potential:     -256.473087
External:        +0.000000
XC:            -324.068806
Entropy (-ST):   -1.854265
Local:          +23.318589
--------------------------
Free energy:   -461.830348
Extrapolated:  -460.903216

Fermi level: -6.69325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75775    0.14575
  0   331     -6.73469    0.13381
  0   332     -6.68542    0.10676
  0   333     -6.64632    0.08550

  1   330     -6.76429    0.29800
  1   331     -6.75717    0.29092
  1   332     -6.73831    0.27146
  1   333     -6.59509    0.12114



Forces in eV/Ang:
  0 O    -0.00203   -0.02434    1.19019
  1 Rh    0.00924    0.01021   -0.96294
  2 Rh   -0.00592    0.00055    1.10041
  3 O    -1.20660    0.00085   -0.62684
  4 O     1.20368    0.00069   -0.62840
  5 O    -0.02082   -0.02094   -0.70772
  6 O     0.00565   -0.00980    0.66540
  7 Rh    0.01485   -0.02968   -0.05077
  8 Rh    0.06113    0.01487    0.16826
  9 O    -1.00701    0.00329    0.00611
 10 O     1.02463    0.00466    0.07175
 11 O     0.02617   -0.04987   -0.30455
 12 O    -0.03966   -0.07513    0.26456
 13 Rh    0.08135   -0.31000    0.05055
 14 Rh   -0.04166    0.26649   -0.02971
 15 O    -0.09855   -0.04866   -0.04553
 16 O     0.01492   -0.07600   -0.05946
 17 O     0.00262    0.15430   -0.03468
 18 O    -0.01439    0.01863   -0.01565
 19 Rh    0.22212   -0.14019    0.06345
 20 Rh   -0.17639   -0.10389   -0.08135
 21 O     0.09977    0.12819    0.05049
 22 O     0.05658   -0.17862   -0.03600
 23 O    -0.06062    0.12607   -0.07907
 24 O    -0.00174   -0.00311    1.21332
 25 Rh    0.00952   -0.01670   -0.94890
 26 Rh   -0.00652   -0.00081    1.08293
 27 O    -1.23504    0.01513   -0.63199
 28 O     1.23207    0.01532   -0.63348
 29 O    -0.01629    0.00135   -0.64192
 30 O     0.00720   -0.00127    0.74346
 31 Rh    0.02108    0.02321   -0.02882
 32 Rh    0.05060   -0.00582    0.18053
 33 O    -1.03147    0.02457   -0.02208
 34 O     1.05128    0.01635    0.03710
 35 O     0.00612    0.02043   -0.29064
 36 O     0.05160    0.14578    0.08050
 37 Rh    0.03177    0.10731    0.09473
 38 Rh    0.01682   -0.04668   -0.14389
 39 O    -0.03892    0.07804    0.05862
 40 O    -0.02362    0.26839   -0.11162
 41 O    -0.01850   -0.04081    0.05250
 42 O     0.00841    0.14332   -0.08661
 43 Rh    0.03067   -0.01847    0.06844
 44 Rh   -0.09646    0.19930   -0.15024
 45 O     0.09171   -0.20755    0.17477
 46 O    -0.03179    0.04603    0.22629
 47 O     0.04554   -0.11384    0.07517
 48 O    -0.00154    0.01918    1.19118
 49 Rh    0.00951    0.02144   -0.94697
 50 Rh   -0.00562   -0.00102    1.09971
 51 O    -1.23481   -0.01488   -0.63140
 52 O     1.23202   -0.01493   -0.63293
 53 O    -0.01957   -0.01919   -0.70986
 54 O     0.00574    0.02037    0.66537
 55 Rh    0.01544   -0.01919   -0.01250
 56 Rh    0.06336    0.09271    0.38048
 57 O    -1.04231   -0.00312    0.00821
 58 O     1.05959    0.00037    0.06486
 59 O     0.02795    0.09432   -0.26243
 60 O    -0.00987   -0.16377   -0.13413
 61 Rh   -0.04941    0.00037   -0.07137
 62 Rh   -0.01478   -0.23017   -0.14039
 63 O     0.00572    0.06039   -0.00732
 64 O    -0.04069   -0.07886   -0.00555
 65 O     0.00477   -0.06067    0.04065
 66 O    -0.03292   -0.12366   -0.10982
 67 Rh   -0.12615    0.04662   -0.02821
 68 Rh   -0.13409    0.10490    0.14166
 69 O     0.05017    0.10894   -0.03597
 70 O     0.04589   -0.14515    0.10761
 71 O    -0.01347   -0.03347    0.18631
 72 N    -0.25046   -1.31853   -0.74689
 73 O     0.00520   -0.02182   -0.32368
 74 N     0.23604    1.25392    0.93316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.022970    3.631531   25.862336    ( 0.0000,  0.0000,  0.0000)
  73 O      3.297563    4.763921   23.027056    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195801    4.523224   26.470752    ( 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  07:52:59  -2.83   +inf  -460.904792    3      1      
iter:   2  07:56:08  -3.66  -3.23  -461.066610    2      1      
iter:   3  07:59:18  -4.12  -2.41  -460.901493    2      1      
iter:   4  08:02:27  -4.84  -3.62  -460.899559    2      1      
iter:   5  08:05:36  -4.65  -3.64  -460.900923    2      1      
iter:   6  08:08:46  -4.80  -3.40  -460.901399    3      1      
iter:   7  08:11:55  -5.48  -3.53  -460.899355    2      1      
iter:   8  08:15:04  -5.87  -3.99  -460.899496    2      1      
iter:   9  08:18:13  -5.93  -3.83  -460.898729    2      1      
iter:  10  08:21:22  -5.79  -4.41  -460.899019    2      1      
iter:  11  08:24:31  -6.03  -4.08  -460.898303    2      1      
iter:  12  08:27:40  -6.59  -4.03  -460.898619    2      1      
iter:  13  08:30:49  -6.83  -4.07  -460.898435    2      1      
iter:  14  08:33:58  -6.81  -4.33  -460.898696    2      1      
iter:  15  08:37:07  -7.27  -4.79  -460.898608    2      1      
iter:  16  08:40:16  -7.31  -4.79  -460.898701    2      1      
iter:  17  08:43:25  -7.43  -4.53  -460.898667    2      1      

Converged after 17 iterations.

Dipole moment: (-93.876626, -51.900260, -0.375650) |e|*Ang

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

Kinetic:        +97.372313
Potential:     -256.573288
External:        +0.000000
XC:            -324.092577
Entropy (-ST):   -1.854174
Local:          +23.321971
--------------------------
Free energy:   -461.825754
Extrapolated:  -460.898667

Fermi level: -6.69491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75930    0.14569
  0   331     -6.73638    0.13383
  0   332     -6.68711    0.10678
  0   333     -6.64795    0.08549

  1   330     -6.76584    0.29788
  1   331     -6.75883    0.29092
  1   332     -6.73992    0.27140
  1   333     -6.59684    0.12122



Forces in eV/Ang:
  0 O    -0.00203   -0.02435    1.19028
  1 Rh    0.00924    0.01024   -0.96292
  2 Rh   -0.00592    0.00059    1.09990
  3 O    -1.20653    0.00086   -0.62663
  4 O     1.20361    0.00069   -0.62820
  5 O    -0.02078   -0.02092   -0.70750
  6 O     0.00574   -0.00984    0.66478
  7 Rh    0.01486   -0.02966   -0.05131
  8 Rh    0.06114    0.01492    0.16792
  9 O    -1.00676    0.00330    0.00618
 10 O     1.02437    0.00467    0.07180
 11 O     0.02608   -0.04979   -0.30488
 12 O    -0.03968   -0.07541    0.26410
 13 Rh    0.08144   -0.30996    0.04945
 14 Rh   -0.04167    0.26673   -0.03088
 15 O    -0.09863   -0.04864   -0.04575
 16 O     0.01503   -0.07599   -0.05981
 17 O     0.00270    0.15462   -0.03542
 18 O    -0.01449    0.01900   -0.01566
 19 Rh    0.22206   -0.14030    0.06093
 20 Rh   -0.17666   -0.10278   -0.08057
 21 O     0.10031    0.12831    0.04873
 22 O     0.05596   -0.17848   -0.03775
 23 O    -0.06072    0.12652   -0.07964
 24 O    -0.00174   -0.00310    1.21343
 25 Rh    0.00953   -0.01665   -0.94885
 26 Rh   -0.00652   -0.00083    1.08244
 27 O    -1.23500    0.01511   -0.63177
 28 O     1.23202    0.01530   -0.63325
 29 O    -0.01624    0.00132   -0.64165
 30 O     0.00731   -0.00128    0.74284
 31 Rh    0.02106    0.02332   -0.02932
 32 Rh    0.05054   -0.00580    0.18009
 33 O    -1.03119    0.02456   -0.02194
 34 O     1.05102    0.01634    0.03722
 35 O     0.00601    0.02042   -0.29099
 36 O     0.05152    0.14591    0.08065
 37 Rh    0.03147    0.10772    0.09429
 38 Rh    0.01684   -0.04673   -0.14471
 39 O    -0.03896    0.07815    0.05878
 40 O    -0.02349    0.26859   -0.11159
 41 O    -0.01777   -0.04114    0.05215
 42 O     0.00838    0.14332   -0.08617
 43 Rh    0.03133   -0.01829    0.06747
 44 Rh   -0.09915    0.20195   -0.11310
 45 O     0.08954   -0.20501    0.17804
 46 O    -0.03067    0.04605    0.22700
 47 O     0.04529   -0.11389    0.07433
 48 O    -0.00153    0.01919    1.19126
 49 Rh    0.00952    0.02137   -0.94693
 50 Rh   -0.00562   -0.00104    1.09920
 51 O    -1.23477   -0.01487   -0.63119
 52 O     1.23197   -0.01491   -0.63272
 53 O    -0.01954   -0.01919   -0.70957
 54 O     0.00584    0.02043    0.66475
 55 Rh    0.01542   -0.01933   -0.01301
 56 Rh    0.06337    0.09263    0.38002
 57 O    -1.04205   -0.00313    0.00833
 58 O     1.05934    0.00036    0.06497
 59 O     0.02786    0.09427   -0.26276
 60 O    -0.00992   -0.16370   -0.13450
 61 Rh   -0.04974   -0.00004   -0.07160
 62 Rh   -0.01481   -0.23039   -0.14152
 63 O     0.00562    0.06031   -0.00730
 64 O    -0.04052   -0.07903   -0.00550
 65 O     0.00485   -0.06086    0.04014
 66 O    -0.03304   -0.12377   -0.10986
 67 Rh   -0.12548    0.04627   -0.02859
 68 Rh   -0.13431    0.10236    0.14239
 69 O     0.04980    0.10821   -0.03628
 70 O     0.04520   -0.14318    0.10496
 71 O    -0.01350   -0.03392    0.18554
 72 N    -0.23033   -1.42724   -0.86462
 73 O     0.01564   -0.02258   -0.36807
 74 N     0.27560    1.44565    1.03268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.020752    3.632189   25.841017    ( 0.0000,  0.0000,  0.0000)
  73 O      3.295220    4.765824   23.027893    ( 0.0000,  0.0000,  0.0000)
  74 N      3.193543    4.523019   26.450582    ( 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  09:04:55  -2.79   +inf  -460.908384    2      1      
iter:   2  09:08:04  -3.41  -2.92  -461.666553    3      1      
iter:   3  09:11:12  -3.85  -2.11  -460.913972    2      1      
iter:   4  09:14:20  -4.22  -2.99  -460.898374    3      1      
iter:   5  09:17:28  -4.79  -3.77  -460.896731    3      1      
iter:   6  09:20:53  -4.78  -3.70  -460.896473    2      1      
iter:   7  09:24:24  -5.32  -4.04  -460.896769    2      1      
iter:   8  09:27:54  -5.70  -3.96  -460.896662    2      1      
iter:   9  09:31:25  -5.99  -4.17  -460.896194    2      1      
iter:  10  09:34:55  -5.91  -3.97  -460.897198    2      1      
iter:  11  09:38:26  -5.76  -3.99  -460.896484    2      1      
iter:  12  09:41:56  -6.17  -4.42  -460.896436    2      1      
iter:  13  09:45:27  -6.80  -4.43  -460.896489    2      1      
iter:  14  09:48:58  -7.13  -4.59  -460.896535    2      1      
iter:  15  09:52:28  -6.96  -4.73  -460.896182    2      1      
iter:  16  09:55:58  -6.94  -4.29  -460.896517    2      1      
iter:  17  09:59:28  -7.28  -4.67  -460.896499    2      1      
iter:  18  10:02:58  -7.51  -4.55  -460.896419    2      1      

Converged after 18 iterations.

Dipole moment: (-93.876364, -51.900406, -0.376907) |e|*Ang

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

Kinetic:        +97.356869
Potential:     -256.558910
External:        +0.000000
XC:            -324.089170
Entropy (-ST):   -1.854421
Local:          +23.322003
--------------------------
Free energy:   -461.823629
Extrapolated:  -460.896419

Fermi level: -6.69578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.76030    0.14576
  0   331     -6.73730    0.13385
  0   332     -6.68796    0.10677
  0   333     -6.64883    0.08550

  1   330     -6.76689    0.29806
  1   331     -6.75959    0.29081
  1   332     -6.74085    0.27148
  1   333     -6.59765    0.12117



Forces in eV/Ang:
  0 O    -0.00202   -0.02439    1.19009
  1 Rh    0.00920    0.01025   -0.96202
  2 Rh   -0.00592    0.00050    1.10110
  3 O    -1.20664    0.00086   -0.62646
  4 O     1.20372    0.00069   -0.62803
  5 O    -0.02083   -0.02101   -0.70767
  6 O     0.00563   -0.00984    0.66605
  7 Rh    0.01489   -0.02966   -0.04999
  8 Rh    0.06125    0.01475    0.16908
  9 O    -1.00700    0.00331    0.00629
 10 O     1.02459    0.00468    0.07192
 11 O     0.02609   -0.04991   -0.30398
 12 O    -0.03968   -0.07563    0.26459
 13 Rh    0.08151   -0.31001    0.05105
 14 Rh   -0.04162    0.26648   -0.02913
 15 O    -0.09840   -0.04865   -0.04541
 16 O     0.01481   -0.07600   -0.05924
 17 O     0.00249    0.15420   -0.03460
 18 O    -0.01446    0.01871   -0.01590
 19 Rh    0.22176   -0.14004    0.06391
 20 Rh   -0.17708   -0.10311   -0.08076
 21 O     0.10018    0.12830    0.04922
 22 O     0.05630   -0.17844   -0.03683
 23 O    -0.06073    0.12588   -0.07895
 24 O    -0.00175   -0.00309    1.21317
 25 Rh    0.00952   -0.01679   -0.94799
 26 Rh   -0.00652   -0.00083    1.08360
 27 O    -1.23511    0.01507   -0.63163
 28 O     1.23213    0.01526   -0.63311
 29 O    -0.01629    0.00131   -0.64178
 30 O     0.00720   -0.00127    0.74417
 31 Rh    0.02105    0.02309   -0.02804
 32 Rh    0.05056   -0.00574    0.18120
 33 O    -1.03146    0.02452   -0.02189
 34 O     1.05131    0.01630    0.03731
 35 O     0.00609    0.02043   -0.29008
 36 O     0.05161    0.14599    0.08118
 37 Rh    0.03102    0.10715    0.09546
 38 Rh    0.01692   -0.04676   -0.14312
 39 O    -0.03870    0.07801    0.05864
 40 O    -0.02372    0.26856   -0.11126
 41 O    -0.01660   -0.04149    0.05202
 42 O     0.00823    0.14352   -0.08689
 43 Rh    0.03213   -0.01912    0.06794
 44 Rh   -0.10164    0.20457   -0.09736
 45 O     0.08840   -0.20272    0.18128
 46 O    -0.03089    0.04483    0.22686
 47 O     0.04454   -0.11370    0.07465
 48 O    -0.00153    0.01922    1.19107
 49 Rh    0.00951    0.02150   -0.94607
 50 Rh   -0.00562   -0.00095    1.10041
 51 O    -1.23489   -0.01483   -0.63105
 52 O     1.23209   -0.01487   -0.63258
 53 O    -0.01959   -0.01912   -0.70969
 54 O     0.00573    0.02041    0.66601
 55 Rh    0.01541   -0.01911   -0.01173
 56 Rh    0.06348    0.09277    0.38107
 57 O    -1.04232   -0.00310    0.00836
 58 O     1.05963    0.00039    0.06503
 59 O     0.02788    0.09439   -0.26193
 60 O    -0.00994   -0.16374   -0.13392
 61 Rh   -0.05017    0.00063   -0.07019
 62 Rh   -0.01474   -0.23015   -0.13969
 63 O     0.00583    0.06050   -0.00746
 64 O    -0.04068   -0.07897   -0.00550
 65 O     0.00472   -0.06034    0.04122
 66 O    -0.03301   -0.12356   -0.11014
 67 Rh   -0.12457    0.04676   -0.02719
 68 Rh   -0.13468    0.10125    0.14171
 69 O     0.05089    0.10824   -0.03636
 70 O     0.04267   -0.13944    0.10156
 71 O    -0.01350   -0.03355    0.18611
 72 N    -0.24438   -1.51615   -0.82950
 73 O     0.03241   -0.02660   -0.39783
 74 N     0.27538    1.42898    1.03852

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.017495    3.633419   25.821932    ( 0.0000,  0.0000,  0.0000)
  73 O      3.293385    4.766924   23.026470    ( 0.0000,  0.0000,  0.0000)
  74 N      3.191853    4.525326   26.434296    ( 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  10:23:56  -2.90   +inf  -460.957302    3      1      
iter:   2  10:27:27  -3.07  -2.71  -463.304402    3      1      
iter:   3  10:30:58  -3.39  -1.85  -460.905576    3      1      
iter:   4  10:34:29  -4.28  -3.39  -460.903570    3      1      
iter:   5  10:38:00  -4.58  -3.40  -460.901854    3      1      
iter:   6  10:41:30  -5.12  -3.61  -460.902015    2      1      
iter:   7  10:45:01  -5.54  -3.93  -460.900625    3      1      
iter:   8  10:48:32  -5.29  -3.66  -460.899585    3      1      
iter:   9  10:52:03  -5.16  -3.78  -460.900394    3      1      
iter:  10  10:55:34  -5.71  -4.10  -460.899525    2      1      
iter:  11  10:59:04  -6.21  -3.78  -460.899957    2      1      
iter:  12  11:02:34  -6.22  -4.25  -460.900439    2      1      
iter:  13  11:06:04  -6.62  -4.20  -460.900224    2      1      
iter:  14  11:09:34  -6.83  -4.37  -460.900059    2      1      
iter:  15  11:13:05  -7.07  -4.65  -460.900086    2      1      
iter:  16  11:16:37  -6.93  -4.68  -460.899891    2      1      
iter:  17  11:20:08  -7.24  -4.83  -460.899956    2      1      
iter:  18  11:23:39  -7.46  -4.95  -460.899899    2      1      

Converged after 18 iterations.

Dipole moment: (-93.876038, -51.900718, -0.375056) |e|*Ang

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

Kinetic:        +97.007147
Potential:     -256.280352
External:        +0.000000
XC:            -324.018609
Entropy (-ST):   -1.854378
Local:          +23.319104
--------------------------
Free energy:   -461.827089
Extrapolated:  -460.899899

Fermi level: -6.69422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75875    0.14577
  0   331     -6.73533    0.13364
  0   332     -6.68634    0.10674
  0   333     -6.64732    0.08553

  1   330     -6.76535    0.29809
  1   331     -6.75804    0.29082
  1   332     -6.73930    0.27148
  1   333     -6.59606    0.12115



Forces in eV/Ang:
  0 O    -0.00202   -0.02444    1.18996
  1 Rh    0.00918    0.01025   -0.96120
  2 Rh   -0.00592    0.00047    1.10154
  3 O    -1.20667    0.00086   -0.62620
  4 O     1.20376    0.00069   -0.62776
  5 O    -0.02085   -0.02098   -0.70821
  6 O     0.00562   -0.00987    0.66641
  7 Rh    0.01491   -0.02969   -0.05010
  8 Rh    0.06132    0.01469    0.16900
  9 O    -1.00704    0.00331    0.00638
 10 O     1.02461    0.00468    0.07205
 11 O     0.02605   -0.04990   -0.30415
 12 O    -0.03969   -0.07623    0.26394
 13 Rh    0.08154   -0.31001    0.05068
 14 Rh   -0.04159    0.26650   -0.02907
 15 O    -0.09838   -0.04865   -0.04502
 16 O     0.01483   -0.07600   -0.05880
 17 O     0.00247    0.15444   -0.03396
 18 O    -0.01451    0.01881   -0.01635
 19 Rh    0.22163   -0.14017    0.06473
 20 Rh   -0.17745   -0.10419   -0.07909
 21 O     0.10019    0.12837    0.04873
 22 O     0.05630   -0.17832   -0.03709
 23 O    -0.06066    0.12634   -0.07601
 24 O    -0.00175   -0.00308    1.21304
 25 Rh    0.00951   -0.01681   -0.94710
 26 Rh   -0.00653   -0.00082    1.08406
 27 O    -1.23514    0.01509   -0.63139
 28 O     1.23215    0.01527   -0.63286
 29 O    -0.01630    0.00130   -0.64220
 30 O     0.00719   -0.00127    0.74460
 31 Rh    0.02103    0.02312   -0.02814
 32 Rh    0.05057   -0.00569    0.18098
 33 O    -1.03143    0.02452   -0.02178
 34 O     1.05129    0.01631    0.03744
 35 O     0.00607    0.02043   -0.29017
 36 O     0.05159    0.14610    0.08088
 37 Rh    0.03066    0.10787    0.09525
 38 Rh    0.01698   -0.04676   -0.14293
 39 O    -0.03858    0.07803    0.05902
 40 O    -0.02380    0.26868   -0.11068
 41 O    -0.01587   -0.04162    0.05121
 42 O     0.00813    0.14345   -0.08707
 43 Rh    0.03303   -0.01852    0.06854
 44 Rh   -0.10328    0.20594   -0.13283
 45 O     0.08714   -0.20018    0.18164
 46 O    -0.03076    0.04453    0.22474
 47 O     0.04442   -0.11390    0.07792
 48 O    -0.00153    0.01925    1.19095
 49 Rh    0.00950    0.02152   -0.94519
 50 Rh   -0.00562   -0.00094    1.10085
 51 O    -1.23492   -0.01484   -0.63081
 52 O     1.23212   -0.01488   -0.63232
 53 O    -0.01960   -0.01915   -0.71020
 54 O     0.00571    0.02043    0.66636
 55 Rh    0.01539   -0.01911   -0.01184
 56 Rh    0.06356    0.09280    0.38093
 57 O    -1.04230   -0.00310    0.00846
 58 O     1.05963    0.00038    0.06517
 59 O     0.02784    0.09438   -0.26210
 60 O    -0.00996   -0.16334   -0.13451
 61 Rh   -0.05053   -0.00008   -0.07032
 62 Rh   -0.01471   -0.23020   -0.13965
 63 O     0.00591    0.06051   -0.00707
 64 O    -0.04071   -0.07907   -0.00501
 65 O     0.00472   -0.06054    0.04211
 66 O    -0.03310   -0.12354   -0.11054
 67 Rh   -0.12368    0.04618   -0.02652
 68 Rh   -0.13499    0.10143    0.14244
 69 O     0.05073    0.10694   -0.03802
 70 O     0.04171   -0.13787    0.09744
 71 O    -0.01349   -0.03382    0.18835
 72 N    -0.18445   -1.15241   -0.62933
 73 O     0.04044   -0.02992   -0.34923
 74 N     0.21897    1.04763    0.82232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     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      3.014813    3.636726   25.813458    ( 0.0000,  0.0000,  0.0000)
  73 O      3.292077    4.767119   23.023802    ( 0.0000,  0.0000,  0.0000)
  74 N      3.191259    4.529885   26.428270    ( 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  12:07:45  -3.47   +inf  -461.037019    3      1      
iter:   2  12:11:19  -2.74  -2.51  -467.148725    3      1      
iter:   3  12:14:50  -3.03  -1.67  -460.919531    3      1      
iter:   4  12:18:22  -4.01  -3.20  -460.909287    2      1      
iter:   5  12:21:56  -4.30  -3.36  -460.906343    3      1      
iter:   6  12:25:27  -5.07  -3.67  -460.905648    2      1      
iter:   7  12:29:00  -5.51  -3.78  -460.904350    3      1      
iter:   8  12:32:31  -5.72  -3.91  -460.903542    3      1      
iter:   9  12:36:03  -5.79  -3.83  -460.903441    3      1      
iter:  10  12:39:33  -5.78  -4.08  -460.903205    3      1      
iter:  11  12:43:05  -5.71  -4.17  -460.903318    2      1      
iter:  12  12:46:36  -6.52  -4.26  -460.903186    2      1      
iter:  13  12:50:08  -6.53  -3.88  -460.903477    2      1      
iter:  14  12:53:39  -7.25  -4.43  -460.903294    2      1      
iter:  15  12:57:11  -7.11  -4.55  -460.903454    2      1      
iter:  16  13:00:43  -7.55  -4.62  -460.903433    2      1      

Converged after 16 iterations.

Dipole moment: (-93.875951, -51.902041, -0.363702) |e|*Ang

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

Kinetic:        +96.602460
Potential:     -255.940384
External:        +0.000000
XC:            -323.950028
Entropy (-ST):   -1.853893
Local:          +23.311466
--------------------------
Free energy:   -461.830380
Extrapolated:  -460.903433

Fermi level: -6.68534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74978    0.14572
  0   331     -6.72684    0.13384
  0   332     -6.67765    0.10684
  0   333     -6.63832    0.08546

  1   330     -6.75627    0.29789
  1   331     -6.74919    0.29085
  1   332     -6.73038    0.27144
  1   333     -6.58746    0.12139



Forces in eV/Ang:
  0 O    -0.00201   -0.02448    1.18878
  1 Rh    0.00920    0.01026   -0.96371
  2 Rh   -0.00592    0.00040    1.09724
  3 O    -1.20630    0.00086   -0.62701
  4 O     1.20339    0.00069   -0.62857
  5 O    -0.02082   -0.02102   -0.70810
  6 O     0.00589   -0.00995    0.66559
  7 Rh    0.01492   -0.02969   -0.05070
  8 Rh    0.06131    0.01449    0.16880
  9 O    -1.00661    0.00331    0.00623
 10 O     1.02416    0.00468    0.07184
 11 O     0.02587   -0.05000   -0.30508
 12 O    -0.03960   -0.07640    0.26342
 13 Rh    0.08164   -0.31001    0.04827
 14 Rh   -0.04161    0.26626   -0.03116
 15 O    -0.09850   -0.04864   -0.04574
 16 O     0.01494   -0.07600   -0.05953
 17 O     0.00251    0.15450   -0.03583
 18 O    -0.01468    0.01864   -0.01617
 19 Rh    0.22127   -0.14028    0.06280
 20 Rh   -0.17739   -0.10676   -0.07628
 21 O     0.10020    0.12857    0.04947
 22 O     0.05645   -0.17823   -0.03645
 23 O    -0.06087    0.12657   -0.07114
 24 O    -0.00175   -0.00307    1.21177
 25 Rh    0.00955   -0.01692   -0.94966
 26 Rh   -0.00653   -0.00082    1.07969
 27 O    -1.23478    0.01504   -0.63225
 28 O     1.23179    0.01522   -0.63371
 29 O    -0.01624    0.00130   -0.64212
 30 O     0.00749   -0.00128    0.74377
 31 Rh    0.02103    0.02307   -0.02880
 32 Rh    0.05050   -0.00569    0.18094
 33 O    -1.03095    0.02449   -0.02187
 34 O     1.05082    0.01627    0.03731
 35 O     0.00590    0.02045   -0.29109
 36 O     0.05146    0.14615    0.07995
 37 Rh    0.03034    0.10815    0.09252
 38 Rh    0.01703   -0.04671   -0.14525
 39 O    -0.03874    0.07793    0.05848
 40 O    -0.02353    0.26865   -0.11130
 41 O    -0.01522   -0.04158    0.05052
 42 O     0.00814    0.14349   -0.08663
 43 Rh    0.03335   -0.01895    0.06728
 44 Rh   -0.10278    0.20578   -0.19913
 45 O     0.08615   -0.20008    0.18480
 46 O    -0.03073    0.04259    0.22564
 47 O     0.04414   -0.11440    0.08304
 48 O    -0.00152    0.01929    1.18976
 49 Rh    0.00953    0.02163   -0.94776
 50 Rh   -0.00562   -0.00087    1.09655
 51 O    -1.23456   -0.01479   -0.63167
 52 O     1.23175   -0.01483   -0.63318
 53 O    -0.01958   -0.01909   -0.71009
 54 O     0.00598    0.02055    0.66554
 55 Rh    0.01539   -0.01905   -0.01246
 56 Rh    0.06355    0.09298    0.38070
 57 O    -1.04185   -0.00307    0.00837
 58 O     1.05918    0.00041    0.06502
 59 O     0.02766    0.09449   -0.26293
 60 O    -0.00988   -0.16324   -0.13503
 61 Rh   -0.05084   -0.00036   -0.07305
 62 Rh   -0.01475   -0.23003   -0.14184
 63 O     0.00568    0.06059   -0.00766
 64 O    -0.04041   -0.07903   -0.00552
 65 O     0.00476   -0.06056    0.04036
 66 O    -0.03326   -0.12332   -0.11043
 67 Rh   -0.12331    0.04665   -0.02870
 68 Rh   -0.13503    0.10379    0.14504
 69 O     0.05009    0.10691   -0.03600
 70 O     0.04138   -0.13578    0.09730
 71 O    -0.01359   -0.03353    0.19273
 72 N    -0.12295   -0.79805   -0.45859
 73 O     0.03897   -0.02823   -0.28872
 74 N     0.15979    0.78580    0.54869

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     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      3.012467    3.641921   25.809501    ( 0.0000,  0.0000,  0.0000)
  73 O      3.291623    4.766284   23.018435    ( 0.0000,  0.0000,  0.0000)
  74 N      3.191665    4.538725   26.427730    ( 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  13:27:53  -3.43   +inf  -460.923326    3      1      
iter:   2  13:31:29  -3.77  -3.09  -461.236699    3      1      
iter:   3  13:35:02  -3.89  -2.30  -460.939657    2      1      
iter:   4  13:38:35  -4.54  -2.75  -460.911831    2      1      
iter:   5  13:42:08  -5.10  -3.64  -460.910143    3      1      
iter:   6  13:45:40  -5.51  -3.68  -460.908893    2      1      
iter:   7  13:49:12  -5.38  -3.63  -460.907862    3      1      
iter:   8  13:52:45  -5.15  -3.50  -460.907227    3      1      
iter:   9  13:56:18  -5.33  -3.50  -460.908315    3      1      
iter:  10  13:59:51  -5.68  -4.07  -460.907434    3      1      
iter:  11  14:03:23  -6.00  -4.08  -460.907612    2      1      
iter:  12  14:06:55  -6.36  -4.10  -460.907420    2      1      
iter:  13  14:10:28  -6.71  -4.15  -460.907646    2      1      
iter:  14  14:14:01  -6.46  -4.32  -460.907321    2      1      
iter:  15  14:17:33  -6.58  -4.48  -460.907462    2      1      
iter:  16  14:21:05  -7.38  -4.44  -460.907433    2      1      
iter:  17  14:24:38  -7.15  -4.48  -460.907405    2      1      
iter:  18  14:28:10  -7.48  -4.41  -460.907411    2      1      

Converged after 18 iterations.

Dipole moment: (-93.876031, -51.901670, -0.362370) |e|*Ang

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

Kinetic:        +96.084970
Potential:     -255.532907
External:        +0.000000
XC:            -323.838985
Entropy (-ST):   -1.853549
Local:          +23.306285
--------------------------
Free energy:   -461.834186
Extrapolated:  -460.907411

Fermi level: -6.68361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74811    0.14575
  0   331     -6.72438    0.13345
  0   332     -6.67582    0.10678
  0   333     -6.63676    0.08555

  1   330     -6.75466    0.29800
  1   331     -6.74736    0.29074
  1   332     -6.72862    0.27140
  1   333     -6.58560    0.12127



Forces in eV/Ang:
  0 O    -0.00201   -0.02440    1.18864
  1 Rh    0.00916    0.01027   -0.96023
  2 Rh   -0.00591    0.00052    1.10003
  3 O    -1.20702    0.00087   -0.62642
  4 O     1.20411    0.00070   -0.62800
  5 O    -0.02085   -0.02094   -0.70801
  6 O     0.00567   -0.00984    0.66709
  7 Rh    0.01488   -0.02966   -0.04911
  8 Rh    0.06138    0.01478    0.17055
  9 O    -1.00675    0.00331    0.00687
 10 O     1.02430    0.00468    0.07251
 11 O     0.02585   -0.04984   -0.30402
 12 O    -0.03945   -0.07686    0.26346
 13 Rh    0.08159   -0.30995    0.04888
 14 Rh   -0.04156    0.26659   -0.03054
 15 O    -0.09816   -0.04863   -0.04545
 16 O     0.01464   -0.07599   -0.05893
 17 O     0.00231    0.15510   -0.03416
 18 O    -0.01463    0.01893   -0.01706
 19 Rh    0.22133   -0.14032    0.06469
 20 Rh   -0.17761   -0.11016   -0.07339
 21 O     0.09936    0.12856    0.05137
 22 O     0.05711   -0.17815   -0.03444
 23 O    -0.06072    0.12743   -0.06796
 24 O    -0.00175   -0.00309    1.21177
 25 Rh    0.00951   -0.01678   -0.94614
 26 Rh   -0.00652   -0.00083    1.08255
 27 O    -1.23550    0.01509   -0.63159
 28 O     1.23251    0.01527   -0.63308
 29 O    -0.01626    0.00130   -0.64197
 30 O     0.00727   -0.00128    0.74523
 31 Rh    0.02096    0.02326   -0.02706
 32 Rh    0.05053   -0.00575    0.18272
 33 O    -1.03110    0.02456   -0.02128
 34 O     1.05099    0.01634    0.03794
 35 O     0.00588    0.02041   -0.28995
 36 O     0.05169    0.14605    0.07958
 37 Rh    0.03020    0.10966    0.09273
 38 Rh    0.01709   -0.04672   -0.14461
 39 O    -0.03838    0.07805    0.05810
 40 O    -0.02394    0.26881   -0.11083
 41 O    -0.01497   -0.04136    0.05007
 42 O     0.00809    0.14342   -0.08771
 43 Rh    0.03391   -0.01773    0.06853
 44 Rh   -0.10056    0.20380   -0.33932
 45 O     0.08653   -0.19897    0.18021
 46 O    -0.03177    0.04221    0.22064
 47 O     0.04444   -0.11453    0.08702
 48 O    -0.00152    0.01923    1.18961
 49 Rh    0.00950    0.02147   -0.94423
 50 Rh   -0.00561   -0.00098    1.09933
 51 O    -1.23527   -0.01485   -0.63101
 52 O     1.23247   -0.01488   -0.63255
 53 O    -0.01960   -0.01919   -0.71003
 54 O     0.00578    0.02043    0.66707
 55 Rh    0.01532   -0.01928   -0.01075
 56 Rh    0.06361    0.09275    0.38247
 57 O    -1.04197   -0.00315    0.00896
 58 O     1.05932    0.00033    0.06565
 59 O     0.02766    0.09434   -0.26194
 60 O    -0.00977   -0.16267   -0.13503
 61 Rh   -0.05094   -0.00190   -0.07300
 62 Rh   -0.01468   -0.23032   -0.14115
 63 O     0.00610    0.06045   -0.00777
 64 O    -0.04085   -0.07923   -0.00540
 65 O     0.00459   -0.06120    0.04192
 66 O    -0.03318   -0.12368   -0.11132
 67 Rh   -0.12286    0.04574   -0.02847
 68 Rh   -0.13525    0.10784    0.14698
 69 O     0.04973    0.10529   -0.03822
 70 O     0.04126   -0.13623    0.09454
 71 O    -0.01346   -0.03418    0.19572
 72 N     0.01146   -0.20154    0.03684
 73 O     0.03988   -0.02294   -0.10490
 74 N     0.03285    0.13939    0.11028

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.011726    3.644273   25.809851    ( 0.0000,  0.0000,  0.0000)
  73 O      3.293416    4.764396   23.013026    ( 0.0000,  0.0000,  0.0000)
  74 N      3.192737    4.542570   26.433691    ( 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  -3.56   +inf  -461.052608    3      1      
iter:   2  15:03:48  -2.72  -2.49  -467.279218    3      1      
iter:   3  15:07:20  -3.05  -1.66  -460.973347    3      1      
iter:   4  15:10:52  -3.52  -2.71  -460.912423    3      1      
iter:   5  15:14:24  -4.38  -3.47  -460.910280    2      1      
iter:   6  15:17:56  -4.72  -3.42  -460.910069    2      1      
iter:   7  15:21:28  -5.10  -3.82  -460.908170    3      1      
iter:   8  15:24:58  -5.26  -3.66  -460.908566    2      1      
iter:   9  15:28:30  -6.05  -3.74  -460.908460    2      1      
iter:  10  15:32:02  -5.45  -3.60  -460.907272    3      1      
iter:  11  15:35:34  -5.59  -3.86  -460.907354    2      1      
iter:  12  15:39:06  -5.62  -3.56  -460.907348    3      1      
iter:  13  15:42:37  -6.31  -4.21  -460.907286    2      1      
iter:  14  15:46:09  -6.33  -4.23  -460.907590    2      1      
iter:  15  15:49:40  -6.95  -4.47  -460.907451    2      1      
iter:  16  15:53:12  -6.67  -4.61  -460.907360    2      1      
iter:  17  15:56:44  -6.77  -4.62  -460.907412    2      1      
iter:  18  16:00:16  -6.98  -4.27  -460.907313    2      1      
iter:  19  16:03:48  -7.24  -4.67  -460.907211    2      1      
iter:  20  16:07:20  -7.12  -4.59  -460.907595    2      1      
iter:  21  16:10:52  -7.13  -4.41  -460.907303    3      1      
iter:  22  16:14:44  -7.23  -5.00  -460.907309    2      1      
iter:  23  16:18:37  -7.66  -5.15  -460.907336    2      1      

Converged after 23 iterations.

Dipole moment: (-93.875502, -51.900564, -0.364011) |e|*Ang

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

Kinetic:        +95.892629
Potential:     -255.406927
External:        +0.000000
XC:            -323.772623
Entropy (-ST):   -1.853283
Local:          +23.306226
--------------------------
Free energy:   -461.833978
Extrapolated:  -460.907336

Fermi level: -6.68509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74954    0.14573
  0   331     -6.72580    0.13343
  0   332     -6.67732    0.10680
  0   333     -6.63814    0.08550

  1   330     -6.75598    0.29785
  1   331     -6.74923    0.29115
  1   332     -6.73012    0.27143
  1   333     -6.58723    0.12141



Forces in eV/Ang:
  0 O    -0.00202   -0.02441    1.19027
  1 Rh    0.00921    0.01026   -0.96271
  2 Rh   -0.00592    0.00052    1.10036
  3 O    -1.20648    0.00086   -0.62614
  4 O     1.20356    0.00069   -0.62769
  5 O    -0.02080   -0.02088   -0.70793
  6 O     0.00568   -0.00983    0.66460
  7 Rh    0.01493   -0.02964   -0.05113
  8 Rh    0.06130    0.01463    0.16807
  9 O    -1.00692    0.00331    0.00603
 10 O     1.02448    0.00468    0.07170
 11 O     0.02608   -0.04991   -0.30475
 12 O    -0.03970   -0.07657    0.26467
 13 Rh    0.08157   -0.30996    0.04931
 14 Rh   -0.04159    0.26632   -0.03030
 15 O    -0.09841   -0.04864   -0.04544
 16 O     0.01487   -0.07599   -0.05939
 17 O     0.00266    0.15533   -0.03410
 18 O    -0.01460    0.01917   -0.01508
 19 Rh    0.22168   -0.14034    0.05532
 20 Rh   -0.17738   -0.11394   -0.08558
 21 O     0.10030    0.12838    0.04836
 22 O     0.05611   -0.17839   -0.03756
 23 O    -0.06068    0.12651   -0.07781
 24 O    -0.00175   -0.00310    1.21337
 25 Rh    0.00955   -0.01680   -0.94860
 26 Rh   -0.00653   -0.00083    1.08283
 27 O    -1.23496    0.01509   -0.63133
 28 O     1.23197    0.01528   -0.63279
 29 O    -0.01623    0.00132   -0.64184
 30 O     0.00726   -0.00128    0.74266
 31 Rh    0.02104    0.02320   -0.02916
 32 Rh    0.05053   -0.00580    0.18026
 33 O    -1.03125    0.02451   -0.02216
 34 O     1.05111    0.01629    0.03705
 35 O     0.00607    0.02041   -0.29076
 36 O     0.05142    0.14596    0.08000
 37 Rh    0.03050    0.11052    0.09293
 38 Rh    0.01700   -0.04675   -0.14470
 39 O    -0.03877    0.07801    0.05871
 40 O    -0.02357    0.26871   -0.11135
 41 O    -0.01540   -0.04089    0.05087
 42 O     0.00810    0.14325   -0.08606
 43 Rh    0.03342   -0.01710    0.05962
 44 Rh   -0.09647    0.20081   -0.47608
 45 O     0.08884   -0.20034    0.17473
 46 O    -0.03325    0.04297    0.21768
 47 O     0.04457   -0.11413    0.07813
 48 O    -0.00153    0.01925    1.19125
 49 Rh    0.00953    0.02150   -0.94668
 50 Rh   -0.00562   -0.00097    1.09966
 51 O    -1.23473   -0.01485   -0.63076
 52 O     1.23192   -0.01489   -0.63226
 53 O    -0.01956   -0.01923   -0.70998
 54 O     0.00577    0.02042    0.66457
 55 Rh    0.01541   -0.01922   -0.01285
 56 Rh    0.06353    0.09291    0.38015
 57 O    -1.04211   -0.00309    0.00810
 58 O     1.05944    0.00040    0.06479
 59 O     0.02786    0.09440   -0.26263
 60 O    -0.00996   -0.16270   -0.13386
 61 Rh   -0.05071   -0.00287   -0.07301
 62 Rh   -0.01472   -0.22999   -0.14092
 63 O     0.00581    0.06046   -0.00736
 64 O    -0.04057   -0.07915   -0.00535
 65 O     0.00481   -0.06148    0.04163
 66 O    -0.03318   -0.12394   -0.10920
 67 Rh   -0.12360    0.04540   -0.03752
 68 Rh   -0.13490    0.11285    0.13602
 69 O     0.05000    0.10456   -0.03990
 70 O     0.04201   -0.13933    0.09540
 71 O    -0.01355   -0.03377    0.18675
 72 N     0.11181    0.36222    0.36881
 73 O     0.03087   -0.01379    0.03514
 74 N    -0.07266   -0.35393   -0.25843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.011843    3.647140   25.818823    ( 0.0000,  0.0000,  0.0000)
  73 O      3.295488    4.762489   23.009143    ( 0.0000,  0.0000,  0.0000)
  74 N      3.194106    4.546545   26.444817    ( 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  16:51:47  -3.32   +inf  -460.926145    3      1      
iter:   2  16:55:39  -3.49  -2.94  -461.725923    3      1      
iter:   3  16:59:31  -3.71  -2.10  -460.925739    2      1      
iter:   4  17:03:22  -4.67  -2.84  -460.909819    3      1      
iter:   5  17:07:12  -5.27  -3.67  -460.908260    3      1      
iter:   6  17:11:03  -5.57  -3.71  -460.907374    2      1      
iter:   7  17:14:54  -5.54  -3.86  -460.906366    3      1      
iter:   8  17:18:47  -5.56  -3.74  -460.906100    2      1      
iter:   9  17:22:39  -5.75  -3.81  -460.906802    2      1      
iter:  10  17:26:33  -6.15  -4.46  -460.906503    2      1      
iter:  11  17:30:24  -6.22  -4.17  -460.907169    2      1      
iter:  12  17:34:18  -6.10  -3.85  -460.906673    2      1      
iter:  13  17:38:11  -6.62  -4.48  -460.906909    2      1      
iter:  14  17:42:04  -6.80  -4.26  -460.906597    2      1      
iter:  15  17:45:58  -6.94  -4.61  -460.906673    2      1      
iter:  16  17:49:51  -7.07  -4.55  -460.906552    2      1      
iter:  17  17:53:44  -7.70  -4.81  -460.906591    2      1      

Converged after 17 iterations.

Dipole moment: (-93.875708, -51.900832, -0.359146) |e|*Ang

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

Kinetic:        +95.683669
Potential:     -255.229612
External:        +0.000000
XC:            -323.734887
Entropy (-ST):   -1.852973
Local:          +23.300726
--------------------------
Free energy:   -461.833078
Extrapolated:  -460.906591

Fermi level: -6.68143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.74589    0.14573
  0   331     -6.72205    0.13337
  0   332     -6.67375    0.10684
  0   333     -6.63447    0.08549

  1   330     -6.75222    0.29775
  1   331     -6.74567    0.29124
  1   332     -6.72646    0.27142
  1   333     -6.58367    0.12150



Forces in eV/Ang:
  0 O    -0.00202   -0.02440    1.18922
  1 Rh    0.00924    0.01025   -0.96369
  2 Rh   -0.00592    0.00059    1.09796
  3 O    -1.20648    0.00086   -0.62651
  4 O     1.20356    0.00069   -0.62807
  5 O    -0.02080   -0.02087   -0.70773
  6 O     0.00576   -0.00982    0.66430
  7 Rh    0.01491   -0.02963   -0.05160
  8 Rh    0.06124    0.01475    0.16777
  9 O    -1.00677    0.00331    0.00570
 10 O     1.02434    0.00468    0.07134
 11 O     0.02605   -0.04989   -0.30506
 12 O    -0.03959   -0.07659    0.26481
 13 Rh    0.08148   -0.30994    0.04843
 14 Rh   -0.04161    0.26635   -0.03110
 15 O    -0.09850   -0.04864   -0.04580
 16 O     0.01493   -0.07599   -0.05977
 17 O     0.00269    0.15569   -0.03449
 18 O    -0.01464    0.01912   -0.01532
 19 Rh    0.22180   -0.14041    0.05764
 20 Rh   -0.17695   -0.11677   -0.08105
 21 O     0.09955    0.12839    0.05100
 22 O     0.05672   -0.17840   -0.03518
 23 O    -0.06063    0.12718   -0.07143
 24 O    -0.00174   -0.00311    1.21240
 25 Rh    0.00955   -0.01670   -0.94962
 26 Rh   -0.00652   -0.00083    1.08043
 27 O    -1.23497    0.01509   -0.63167
 28 O     1.23198    0.01528   -0.63314
 29 O    -0.01622    0.00133   -0.64170
 30 O     0.00735   -0.00128    0.74220
 31 Rh    0.02105    0.02328   -0.02964
 32 Rh    0.05053   -0.00586    0.18006
 33 O    -1.03113    0.02451   -0.02248
 34 O     1.05097    0.01629    0.03669
 35 O     0.00602    0.02040   -0.29109
 36 O     0.05145    0.14584    0.07956
 37 Rh    0.03090    0.11110    0.09193
 38 Rh    0.01695   -0.04673   -0.14562
 39 O    -0.03892    0.07804    0.05835
 40 O    -0.02348    0.26866   -0.11180
 41 O    -0.01626   -0.04058    0.05161
 42 O     0.00826    0.14320   -0.08633
 43 Rh    0.03301   -0.01716    0.06176
 44 Rh   -0.09381    0.19891   -0.58847
 45 O     0.09025   -0.20370    0.17090
 46 O    -0.03372    0.04270    0.21732
 47 O     0.04609   -0.11439    0.08561
 48 O    -0.00153    0.01924    1.19020
 49 Rh    0.00954    0.02141   -0.94770
 50 Rh   -0.00562   -0.00104    1.09725
 51 O    -1.23474   -0.01485   -0.63109
 52 O     1.23193   -0.01489   -0.63261
 53 O    -0.01956   -0.01923   -0.70983
 54 O     0.00585    0.02041    0.66427
 55 Rh    0.01542   -0.01931   -0.01335
 56 Rh    0.06346    0.09283    0.37994
 57 O    -1.04199   -0.00308    0.00779
 58 O     1.05929    0.00041    0.06444
 59 O     0.02783    0.09438   -0.26294
 60 O    -0.00983   -0.16243   -0.13378
 61 Rh   -0.05031   -0.00347   -0.07433
 62 Rh   -0.01474   -0.23001   -0.14171
 63 O     0.00570    0.06038   -0.00762
 64 O    -0.04053   -0.07913   -0.00567
 65 O     0.00481   -0.06190    0.04104
 66 O    -0.03320   -0.12405   -0.10951
 67 Rh   -0.12408    0.04572   -0.03670
 68 Rh   -0.13460    0.11699    0.14098
 69 O     0.04922    0.10578   -0.03962
 70 O     0.04387   -0.14162    0.09897
 71 O    -0.01343   -0.03402    0.19337
 72 N     0.18016    0.65643    0.48345
 73 O     0.01634   -0.01568    0.17498
 74 N    -0.11052   -0.61840   -0.50582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.013781    3.648610   25.826448    ( 0.0000,  0.0000,  0.0000)
  73 O      3.297293    4.761144   23.010179    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195158    4.545997   26.450210    ( 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  18:40:25  -3.62   +inf  -461.019964    3      1      
iter:   2  18:44:20  -2.71  -2.50  -467.064208    3      1      
iter:   3  18:48:14  -2.99  -1.68  -460.989731    3      1      
iter:   4  18:52:08  -3.75  -2.64  -460.917360    3      1      
iter:   5  18:56:02  -4.49  -3.35  -460.913592    3      1      
iter:   6  18:59:56  -4.87  -3.53  -460.911661    2      1      
iter:   7  19:03:50  -5.15  -3.79  -460.909831    2      1      
iter:   8  19:07:43  -5.59  -4.10  -460.910634    3      1      
iter:   9  19:11:35  -5.84  -3.76  -460.909310    2      1      
iter:  10  19:15:27  -6.00  -3.84  -460.909563    3      1      
iter:  11  19:19:20  -5.79  -4.21  -460.909674    3      1      
iter:  12  19:23:11  -6.20  -4.01  -460.909343    2      1      
iter:  13  19:27:04  -6.61  -4.33  -460.909215    2      1      
iter:  14  19:30:55  -7.07  -4.39  -460.909299    2      1      
iter:  15  19:34:46  -6.88  -4.49  -460.909216    2      1      
iter:  16  19:38:37  -7.55  -4.73  -460.909144    2      1      

Converged after 16 iterations.

Dipole moment: (-93.875631, -51.899119, -0.370998) |e|*Ang

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

Kinetic:        +96.234691
Potential:     -255.689851
External:        +0.000000
XC:            -323.834688
Entropy (-ST):   -1.853222
Local:          +23.307315
--------------------------
Free energy:   -461.835755
Extrapolated:  -460.909144

Fermi level: -6.68985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75445    0.14580
  0   331     -6.73000    0.13312
  0   332     -6.68195    0.10673
  0   333     -6.64300    0.08555

  1   330     -6.76082    0.29793
  1   331     -6.75402    0.29117
  1   332     -6.73498    0.27153
  1   333     -6.59183    0.12127



Forces in eV/Ang:
  0 O    -0.00202   -0.02446    1.19110
  1 Rh    0.00923    0.01022   -0.96135
  2 Rh   -0.00592    0.00044    1.10187
  3 O    -1.20667    0.00085   -0.62645
  4 O     1.20375    0.00069   -0.62803
  5 O    -0.02086   -0.02094   -0.70908
  6 O     0.00556   -0.00989    0.66614
  7 Rh    0.01491   -0.02962   -0.04994
  8 Rh    0.06123    0.01453    0.16926
  9 O    -1.00728    0.00330    0.00641
 10 O     1.02487    0.00467    0.07206
 11 O     0.02619   -0.04998   -0.30439
 12 O    -0.03965   -0.07675    0.26548
 13 Rh    0.08138   -0.30988    0.05050
 14 Rh   -0.04157    0.26620   -0.02889
 15 O    -0.09843   -0.04863   -0.04488
 16 O     0.01485   -0.07599   -0.05878
 17 O     0.00251    0.15531   -0.03294
 18 O    -0.01452    0.01895   -0.01467
 19 Rh    0.22189   -0.14002    0.05620
 20 Rh   -0.17675   -0.11502   -0.09046
 21 O     0.09955    0.12811    0.05128
 22 O     0.05686   -0.17868   -0.03474
 23 O    -0.06067    0.12566   -0.08112
 24 O    -0.00173   -0.00311    1.21414
 25 Rh    0.00953   -0.01687   -0.94724
 26 Rh   -0.00652   -0.00082    1.08430
 27 O    -1.23517    0.01504   -0.63167
 28 O     1.23218    0.01523   -0.63316
 29 O    -0.01632    0.00135   -0.64302
 30 O     0.00710   -0.00126    0.74423
 31 Rh    0.02108    0.02309   -0.02795
 32 Rh    0.05061   -0.00588    0.18161
 33 O    -1.03168    0.02444   -0.02189
 34 O     1.05150    0.01622    0.03731
 35 O     0.00618    0.02038   -0.29030
 36 O     0.05157    0.14573    0.08056
 37 Rh    0.03124    0.11100    0.09424
 38 Rh    0.01693   -0.04676   -0.14356
 39 O    -0.03894    0.07799    0.05898
 40 O    -0.02355    0.26851   -0.11108
 41 O    -0.01704   -0.04038    0.05238
 42 O     0.00821    0.14316   -0.08621
 43 Rh    0.03216   -0.01679    0.05783
 44 Rh   -0.09290    0.19782   -0.53949
 45 O     0.09164   -0.20469    0.16650
 46 O    -0.03380    0.04436    0.21553
 47 O     0.04550   -0.11374    0.07551
 48 O    -0.00152    0.01930    1.19210
 49 Rh    0.00952    0.02160   -0.94532
 50 Rh   -0.00562   -0.00090    1.10116
 51 O    -1.23492   -0.01480   -0.63109
 52 O     1.23213   -0.01484   -0.63263
 53 O    -0.01962   -0.01920   -0.71127
 54 O     0.00564    0.02044    0.66611
 55 Rh    0.01544   -0.01912   -0.01167
 56 Rh    0.06345    0.09308    0.38149
 57 O    -1.04251   -0.00302    0.00839
 58 O     1.05980    0.00047    0.06506
 59 O     0.02799    0.09447   -0.26229
 60 O    -0.00988   -0.16206   -0.13329
 61 Rh   -0.04994   -0.00347   -0.07218
 62 Rh   -0.01469   -0.22984   -0.13954
 63 O     0.00574    0.06039   -0.00687
 64 O    -0.04065   -0.07903   -0.00505
 65 O     0.00466   -0.06164    0.04230
 66 O    -0.03303   -0.12402   -0.10883
 67 Rh   -0.12488    0.04513   -0.03931
 68 Rh   -0.13436    0.11633    0.13314
 69 O     0.04905    0.10553   -0.04050
 70 O     0.04525   -0.14454    0.10067
 71 O    -0.01353   -0.03333    0.18540
 72 N     0.10485    0.31139    0.28784
 73 O     0.01561   -0.01562    0.10065
 74 N    -0.05285   -0.31703   -0.24102

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.014487    3.648854   25.830517    ( 0.0000,  0.0000,  0.0000)
  73 O      3.298273    4.760566   23.011974    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195771    4.544060   26.452411    ( 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  20:17:16  -4.05   +inf  -460.950254    3      1      
iter:   2  20:21:09  -3.28  -2.76  -462.734889    2      1      
iter:   3  20:25:02  -3.54  -1.91  -460.917917    2      1      
iter:   4  20:28:56  -4.21  -3.25  -460.911136    3      1      
iter:   5  20:32:49  -4.89  -3.72  -460.911329    3      1      
iter:   6  20:36:43  -5.16  -3.78  -460.911617    2      1      
iter:   7  20:40:36  -5.72  -3.95  -460.911453    2      1      
iter:   8  20:44:28  -5.61  -4.05  -460.911295    3      1      
iter:   9  20:48:21  -5.36  -3.91  -460.910514    3      1      
iter:  10  20:52:14  -5.90  -4.33  -460.910618    2      1      
iter:  11  20:56:08  -6.67  -4.21  -460.910440    2      1      
iter:  12  21:00:01  -6.98  -4.20  -460.910435    2      1      
iter:  13  21:03:53  -7.27  -4.54  -460.910344    2      1      
iter:  14  21:07:46  -7.44  -4.63  -460.910443    2      1      

Converged after 14 iterations.

Dipole moment: (-93.876897, -51.898795, -0.375158) |e|*Ang

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

Kinetic:        +96.628656
Potential:     -256.015552
External:        +0.000000
XC:            -323.908701
Entropy (-ST):   -1.852886
Local:          +23.311597
--------------------------
Free energy:   -461.836886
Extrapolated:  -460.910443

Fermi level: -6.69379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.75824    0.14572
  0   331     -6.73482    0.13359
  0   332     -6.68610    0.10684
  0   333     -6.64685    0.08550

  1   330     -6.76463    0.29780
  1   331     -6.75782    0.29103
  1   332     -6.73878    0.27138
  1   333     -6.59594    0.12142



Forces in eV/Ang:
  0 O    -0.00205   -0.02431    1.19180
  1 Rh    0.00925    0.01023   -0.96152
  2 Rh   -0.00590    0.00071    1.10026
  3 O    -1.20659    0.00086   -0.62604
  4 O     1.20367    0.00069   -0.62764
  5 O    -0.02073   -0.02081   -0.70795
  6 O     0.00563   -0.00967    0.66295
  7 Rh    0.01481   -0.02962   -0.05177
  8 Rh    0.06116    0.01498    0.16805
  9 O    -1.00663    0.00330    0.00612
 10 O     1.02424    0.00467    0.07173
 11 O     0.02604   -0.04980   -0.30593
 12 O    -0.03947   -0.07630    0.26408
 13 Rh    0.08140   -0.30992    0.04788
 14 Rh   -0.04163    0.26654   -0.03156
 15 O    -0.09845   -0.04863   -0.04595
 16 O     0.01480   -0.07598   -0.05960
 17 O     0.00265    0.15528   -0.03437
 18 O    -0.01450    0.01953   -0.01560
 19 Rh    0.22219   -0.14036    0.05119
 20 Rh   -0.17669   -0.11331   -0.08927
 21 O     0.09962    0.12820    0.04879
 22 O     0.05649   -0.17865   -0.03779
 23 O    -0.06080    0.12636   -0.08480
 24 O    -0.00176   -0.00313    1.21500
 25 Rh    0.00955   -0.01655   -0.94742
 26 Rh   -0.00650   -0.00083    1.08287
 27 O    -1.23507    0.01515   -0.63114
 28 O     1.23209    0.01534   -0.63266
 29 O    -0.01617    0.00134   -0.64192
 30 O     0.00720   -0.00130    0.74086
 31 Rh    0.02100    0.02347   -0.02988
 32 Rh    0.05055   -0.00591    0.18025
 33 O    -1.03098    0.02455   -0.02213
 34 O     1.05082    0.01633    0.03702
 35 O     0.00600    0.02039   -0.29211
 36 O     0.05163    0.14567    0.07918
 37 Rh    0.03151    0.11125    0.09160
 38 Rh    0.01688   -0.04674   -0.14610
 39 O    -0.03900    0.07806    0.05788
 40 O    -0.02352    0.26851   -0.11174
 41 O    -0.01760   -0.04021    0.05152
 42 O     0.00840    0.14300   -0.08676
 43 Rh    0.03160   -0.01722    0.05588
 44 Rh   -0.09213    0.19667   -0.50844
 45 O     0.09265   -0.20732    0.16747
 46 O    -0.03409    0.04336    0.21754
 47 O     0.04553   -0.11408    0.07116
 48 O    -0.00155    0.01917    1.19277
 49 Rh    0.00954    0.02128   -0.94549
 50 Rh   -0.00560   -0.00115    1.09956
 51 O    -1.23483   -0.01491   -0.63056
 52 O     1.23203   -0.01495   -0.63213
 53 O    -0.01948   -0.01930   -0.71012
 54 O     0.00573    0.02028    0.66294
 55 Rh    0.01537   -0.01950   -0.01359
 56 Rh    0.06337    0.09264    0.38029
 57 O    -1.04183   -0.00312    0.00816
 58 O     1.05913    0.00037    0.06478
 59 O     0.02784    0.09429   -0.26378
 60 O    -0.00975   -0.16246   -0.13468
 61 Rh   -0.04968   -0.00369   -0.07479
 62 Rh   -0.01475   -0.23015   -0.14218
 63 O     0.00571    0.06032   -0.00785
 64 O    -0.04067   -0.07903   -0.00576
 65 O     0.00478   -0.06175    0.04055
 66 O    -0.03296   -0.12432   -0.10977
 67 Rh   -0.12558    0.04593   -0.04233
 68 Rh   -0.13426    0.11548    0.13375
 69 O     0.04946    0.10711   -0.03924
 70 O     0.04556   -0.14446    0.10290
 71 O    -0.01354   -0.03358    0.18111
 72 N     0.04178    0.00356    0.08981
 73 O     0.01217   -0.01386    0.07062
 74 N     0.00635   -0.02687    0.00603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
                                  
            O                     
                  O Rh            
          ORh   O     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       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      3.013647    3.648915   25.824794    ( 0.0000,  0.0000,  0.0000)
  73 O      3.298676    4.760550   23.014254    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195756    4.541180   26.446854    ( 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  21:39:08  -3.75   +inf  -460.953094    3      1      
iter:   2  21:43:03  -3.08  -2.68  -463.317874    3      1      
iter:   3  21:46:58  -3.29  -1.89  -460.968940    3      1      
iter:   4  21:50:52  -3.93  -2.73  -460.916475    3      1      
iter:   5  21:54:47  -4.63  -3.31  -460.911764    2      1      
iter:   6  21:58:41  -5.14  -3.68  -460.911214    2      1      
iter:   7  22:02:35  -5.27  -3.77  -460.909233    2      1      
iter:   8  22:06:28  -5.98  -4.26  -460.910156    2      1      
iter:   9  22:10:23  -6.03  -3.87  -460.909369    2      1      
iter:  10  22:14:18  -6.13  -4.20  -460.909386    2      1      
iter:  11  22:18:12  -6.42  -4.23  -460.909220    2      1      
