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

User:   hao@node037.cluster
Date:   Wed Jan 12 13:36:01 2022
Arch:   x86_64
Pid:    63080
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: -3224456.815751

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: 89.16 MiB
  Calculator: 808.03 MiB
    Density: 21.36 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.62 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: 782.73 MiB
      Arrays psit_nG: 626.85 MiB
      Eigensolver: 151.24 MiB
      Projections: 2.06 MiB
      Projectors: 2.58 MiB

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

Number of atoms: 74
Number of atomic orbitals: 488
Number of bands in calculation: 399
Bands to converge: occupied states only
Number of valence electrons: 658

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.455683    2.228566   23.117408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.640353    3.230023   23.564822    ( 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  13:40:55  +0.78   +inf  -575.744698    3      1      
iter:   2  13:44:43  -0.13  -1.03  -529.989610    35     1      
iter:   3  13:48:20  +0.17  -1.10  -623.517427    33     1      
iter:   4  13:51:56  -0.37  -1.07  -471.870506    37     1      
iter:   5  13:55:32  -0.97  -1.39  -459.836333    36     1      
iter:   6  13:59:07  -1.68  -1.45  -460.495422    3      1      
iter:   7  14:02:42  -2.01  -1.45  -458.193945    3      1      
iter:   8  14:06:17  -2.17  -1.51  -456.905171    3      1      
iter:   9  14:09:53  -2.11  -1.56  -456.140523    37     1      
iter:  10  14:13:28  -2.01  -1.66  -459.019136    3      1      
iter:  11  14:17:03  -1.71  -1.65  -465.131987    35     1      
iter:  12  14:20:37  -1.99  -1.57  -456.927601    3      1      
iter:  13  14:24:11  -2.21  -1.90  -456.615499    3      1      
iter:  14  14:27:44  -2.43  -1.98  -457.552838    3      1      
iter:  15  14:31:17  -2.47  -1.90  -456.714685    3      1      
iter:  16  14:34:51  -2.47  -2.01  -455.929444    3      1      
iter:  17  14:38:27  -2.99  -2.36  -455.924459    3      1      
iter:  18  14:42:00  -3.22  -2.37  -455.848839    3      1      
iter:  19  14:45:35  -3.18  -2.54  -455.862643    2      1      
iter:  20  14:49:08  -3.28  -2.62  -455.849422    3      1      
iter:  21  14:52:43  -3.45  -2.83  -455.853805    2      1      
iter:  22  14:56:18  -3.74  -2.90  -455.850027    3      1      
iter:  23  14:59:52  -3.95  -3.08  -455.849425    2      1      
iter:  24  15:03:27  -4.01  -3.05  -455.854520    3      1      
iter:  25  15:06:59  -4.25  -3.22  -455.852348    2      1      
iter:  26  15:10:30  -4.47  -3.27  -455.852085    2      1      
iter:  27  15:14:01  -4.69  -3.31  -455.851859    2      1      
iter:  28  15:17:33  -4.78  -3.35  -455.850398    2      1      
iter:  29  15:21:05  -4.93  -3.46  -455.851542    2      1      
iter:  30  15:24:37  -4.92  -3.52  -455.851050    2      1      
iter:  31  15:28:10  -5.22  -3.31  -455.850299    2      1      
iter:  32  15:31:42  -5.31  -3.55  -455.850817    2      1      
iter:  33  15:35:16  -5.30  -3.61  -455.850930    2      1      
iter:  34  15:38:48  -5.48  -3.73  -455.851121    2      1      
iter:  35  15:42:22  -5.54  -3.88  -455.851987    2      1      
iter:  36  15:45:55  -5.88  -3.99  -455.851071    2      1      
iter:  37  15:49:28  -5.95  -3.98  -455.851652    2      1      
iter:  38  15:53:00  -6.09  -4.13  -455.851170    2      1      
iter:  39  15:56:33  -6.21  -4.17  -455.851145    2      1      
iter:  40  16:00:04  -6.20  -4.24  -455.851369    2      1      
iter:  41  16:03:36  -6.40  -4.69  -455.851434    2      1      
iter:  42  16:07:10  -6.63  -4.76  -455.851456    2      1      
iter:  43  16:10:42  -6.83  -4.86  -455.851467    2      1      
iter:  44  16:14:17  -7.04  -4.87  -455.851449    2      1      
iter:  45  16:17:51  -7.19  -4.89  -455.851495    2      1      
iter:  46  16:21:24  -7.40  -5.01  -455.851412    2      1      

Converged after 46 iterations.

Dipole moment: (-59.369223, -37.811284, 0.103561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.294987
Potential:     -255.651947
External:        +0.000000
XC:            -322.398873
Entropy (-ST):   -1.771154
Local:          +22.789998
--------------------------
Free energy:   -456.736989
Extrapolated:  -455.851412

Fermi level: -6.27822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48574    0.19744
  0   328     -6.26256    0.10243
  0   329     -6.23620    0.08810
  0   330     -6.16653    0.05480

  1   327     -6.41440    0.35380
  1   328     -6.34186    0.29064
  1   329     -6.30069    0.24708
  1   330     -6.26357    0.20597



Forces in eV/Ang:
  0 O    -0.00019   -0.02243    1.18001
  1 Rh    0.00033   -0.00976   -0.94666
  2 Rh    0.00032   -0.00079    1.09877
  3 O    -1.20264   -0.00006   -0.63182
  4 O     1.20247    0.00002   -0.63179
  5 O     0.00068   -0.01781   -0.66220
  6 O    -0.00066   -0.01647    0.66702
  7 Rh   -0.00040    0.00898   -0.04386
  8 Rh    0.00004   -0.00395    0.33700
  9 O    -1.00613    0.00737    0.03774
 10 O     1.00773    0.00586    0.04155
 11 O    -0.00610   -0.03075   -0.27285
 12 O     0.00380   -0.02294    0.00669
 13 Rh   -0.01146   -0.00867    0.00265
 14 Rh    0.00485    0.02195    0.00359
 15 O     0.01359    0.00340    0.00626
 16 O    -0.01192    0.00431    0.00309
 17 O    -0.02196   -0.12056   -0.06546
 18 O     0.00416    0.00087    0.00598
 19 Rh    0.00401    0.01877    0.07817
 20 Rh    0.13023    0.07029   -0.39294
 21 O    -0.08642    0.13150    0.08028
 22 O     0.09908    0.14033    0.12221
 23 O     0.00569   -0.01056   -0.04649
 24 O    -0.00049   -0.00418    1.19894
 25 Rh    0.00042    0.01048   -0.93254
 26 Rh    0.00017    0.00038    1.08698
 27 O    -1.23155    0.01419   -0.63550
 28 O     1.23140    0.01414   -0.63547
 29 O    -0.00161    0.01667   -0.68917
 30 O    -0.00011    0.00476    0.74856
 31 Rh   -0.00078   -0.00865   -0.02225
 32 Rh    0.00408   -0.06357    0.26949
 33 O    -1.04742    0.00473    0.02257
 34 O     1.04942    0.00706    0.02698
 35 O    -0.00450   -0.02116   -0.32036
 36 O     0.00491    0.00315   -0.00725
 37 Rh   -0.00140    0.09931   -0.00430
 38 Rh    0.00369   -0.00691   -0.00059
 39 O     0.00299   -0.00896   -0.00315
 40 O    -0.00514   -0.00741   -0.00236
 41 O    -0.00619   -0.04519   -0.04096
 42 O     0.01362    0.00808   -0.00873
 43 Rh    0.00793   -0.04165    0.01203
 44 Rh   -0.00757    0.16702    0.02428
 45 O     0.34764    0.12408   -0.95037
 46 O    -0.09152   -0.04603   -0.24657
 47 O     0.01728    0.00759   -0.02179
 48 O    -0.00019    0.02738    1.17633
 49 Rh    0.00108   -0.00226   -0.93538
 50 Rh    0.00027    0.00042    1.09897
 51 O    -1.23177   -0.01415   -0.63456
 52 O     1.23141   -0.01412   -0.63440
 53 O    -0.00043    0.00511   -0.69841
 54 O    -0.00062    0.01276    0.66790
 55 Rh    0.00034   -0.00150   -0.02657
 56 Rh    0.00200    0.05594    0.29375
 57 O    -1.05929   -0.01312    0.04116
 58 O     1.06119   -0.01417    0.04606
 59 O    -0.00551    0.05581   -0.29587
 60 O     0.00428   -0.01199   -0.02876
 61 Rh    0.00092   -0.02937   -0.00633
 62 Rh    0.00433   -0.02486   -0.00789
 63 O     0.00279    0.01186    0.00301
 64 O    -0.00303    0.01144    0.00552
 65 O    -0.00296    0.00973    0.02731
 66 O     0.00565   -0.00083   -0.00210
 67 Rh    0.00757    0.01416    0.04667
 68 Rh   -0.00534    0.02050    0.02044
 69 O    -0.00860   -0.01324   -0.00210
 70 O     0.01671   -0.01802    0.00102
 71 O    -0.00025   -0.01575   -0.04070
 72 N    -0.14991   -0.07632    0.49655
 73 N    -0.20195   -0.35853    0.91266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.451904    2.231047   23.121877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.640489    3.229861   23.564888    ( 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  16:38:52  -3.96   +inf  -455.853403    3      1      
iter:   2  16:42:26  -4.39  -3.39  -455.919107    3      1      
iter:   3  16:45:58  -4.63  -2.72  -455.857976    3      1      
iter:   4  16:49:32  -5.06  -3.24  -455.854828    3      1      
iter:   5  16:53:06  -5.61  -3.84  -455.855375    3      1      
iter:   6  16:56:40  -5.38  -3.84  -455.854259    3      1      
iter:   7  17:00:13  -5.26  -4.08  -455.854090    2      1      
iter:   8  17:03:45  -5.66  -4.04  -455.853419    2      1      
iter:   9  17:07:17  -6.19  -4.29  -455.853013    2      1      
iter:  10  17:10:49  -6.81  -4.11  -455.853542    2      1      
iter:  11  17:14:21  -6.71  -4.36  -455.853154    2      1      
iter:  12  17:17:55  -6.56  -4.55  -455.853269    2      1      
iter:  13  17:21:28  -6.76  -4.58  -455.853286    2      1      
iter:  14  17:25:02  -7.11  -4.82  -455.853347    2      1      
iter:  15  17:28:39  -7.23  -4.92  -455.853220    2      1      
iter:  16  17:32:09  -7.40  -4.71  -455.853367    2      1      

Converged after 16 iterations.

Dipole moment: (-59.369403, -37.812442, 0.106937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.614621
Potential:     -255.871609
External:        +0.000000
XC:            -322.500035
Entropy (-ST):   -1.771097
Local:          +22.789205
--------------------------
Free energy:   -456.738915
Extrapolated:  -455.853367

Fermi level: -6.27560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48312    0.19744
  0   328     -6.25982    0.10236
  0   329     -6.23360    0.08812
  0   330     -6.16386    0.05477

  1   327     -6.41172    0.35375
  1   328     -6.33926    0.29066
  1   329     -6.29808    0.24710
  1   330     -6.26092    0.20593



Forces in eV/Ang:
  0 O    -0.00019   -0.02243    1.18010
  1 Rh    0.00032   -0.00969   -0.94683
  2 Rh    0.00032   -0.00079    1.09820
  3 O    -1.20287   -0.00006   -0.63199
  4 O     1.20270    0.00002   -0.63196
  5 O     0.00069   -0.01784   -0.66191
  6 O    -0.00064   -0.01648    0.66656
  7 Rh   -0.00042    0.00900   -0.04412
  8 Rh   -0.00000   -0.00396    0.33682
  9 O    -1.00601    0.00734    0.03762
 10 O     1.00762    0.00585    0.04143
 11 O    -0.00609   -0.03079   -0.27295
 12 O     0.00382   -0.02298    0.00621
 13 Rh   -0.01080   -0.01024    0.00215
 14 Rh    0.00486    0.02184    0.00241
 15 O     0.01337    0.00342    0.00576
 16 O    -0.01168    0.00425    0.00253
 17 O    -0.02156   -0.12062   -0.06082
 18 O     0.00417    0.00080    0.00615
 19 Rh    0.00406    0.01867    0.07719
 20 Rh    0.12091    0.06772   -0.39908
 21 O    -0.08765    0.13469    0.08443
 22 O     0.10013    0.14214    0.12371
 23 O     0.00510   -0.00991   -0.04489
 24 O    -0.00049   -0.00420    1.19899
 25 Rh    0.00042    0.01042   -0.93275
 26 Rh    0.00018    0.00034    1.08639
 27 O    -1.23179    0.01418   -0.63567
 28 O     1.23163    0.01412   -0.63563
 29 O    -0.00159    0.01672   -0.68887
 30 O    -0.00012    0.00474    0.74816
 31 Rh   -0.00080   -0.00870   -0.02259
 32 Rh    0.00408   -0.06377    0.26931
 33 O    -1.04729    0.00472    0.02245
 34 O     1.04930    0.00704    0.02687
 35 O    -0.00453   -0.02118   -0.32042
 36 O     0.00482    0.00284   -0.00782
 37 Rh   -0.00080    0.10084   -0.00469
 38 Rh    0.00373   -0.00680   -0.00180
 39 O     0.00284   -0.00908   -0.00372
 40 O    -0.00495   -0.00745   -0.00303
 41 O    -0.00617   -0.04555   -0.04244
 42 O     0.01355    0.00803   -0.00848
 43 Rh    0.00788   -0.04116    0.01056
 44 Rh   -0.00682    0.17024    0.02199
 45 O     0.34148    0.11642   -0.93752
 46 O    -0.08948   -0.04797   -0.24357
 47 O     0.01764    0.00696   -0.02030
 48 O    -0.00019    0.02740    1.17639
 49 Rh    0.00106   -0.00228   -0.93555
 50 Rh    0.00027    0.00046    1.09838
 51 O    -1.23200   -0.01414   -0.63477
 52 O     1.23165   -0.01411   -0.63461
 53 O    -0.00040    0.00509   -0.69810
 54 O    -0.00062    0.01278    0.66749
 55 Rh    0.00031   -0.00148   -0.02682
 56 Rh    0.00199    0.05616    0.29350
 57 O    -1.05913   -0.01309    0.04105
 58 O     1.06104   -0.01415    0.04591
 59 O    -0.00553    0.05586   -0.29589
 60 O     0.00422   -0.01157   -0.02911
 61 Rh    0.00097   -0.02902   -0.00679
 62 Rh    0.00435   -0.02484   -0.00915
 63 O     0.00269    0.01191    0.00234
 64 O    -0.00294    0.01150    0.00484
 65 O    -0.00301    0.00989    0.02549
 66 O     0.00555   -0.00072   -0.00180
 67 Rh    0.00743    0.01400    0.04505
 68 Rh   -0.00538    0.01994    0.02249
 69 O    -0.00858   -0.01359   -0.00119
 70 O     0.01671   -0.01842    0.00187
 71 O    -0.00019   -0.01565   -0.03951
 72 N    -0.21998   -0.46838    0.31297
 73 N    -0.12440    0.05867    1.09157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.448158    2.231238   23.124829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641015    3.231964   23.565609    ( 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  18:41:39  -4.13   +inf  -455.857158    3      1      
iter:   2  18:45:12  -4.65  -3.54  -455.877577    3      1      
iter:   3  18:48:44  -4.85  -2.94  -455.853993    2      1      
iter:   4  18:52:16  -5.34  -3.41  -455.855552    2      1      
iter:   5  18:55:48  -5.76  -4.06  -455.854933    2      1      
iter:   6  18:59:19  -5.58  -3.96  -455.855020    2      1      
iter:   7  19:02:53  -5.65  -4.19  -455.855081    2      1      
iter:   8  19:06:26  -6.10  -4.23  -455.855410    2      1      
iter:   9  19:09:59  -6.75  -4.48  -455.855423    2      1      
iter:  10  19:13:32  -7.15  -4.53  -455.855533    2      1      
iter:  11  19:17:04  -7.54  -4.84  -455.855412    2      1      

Converged after 11 iterations.

Dipole moment: (-59.369613, -37.812295, 0.106972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.306451
Potential:     -255.624695
External:        +0.000000
XC:            -322.433797
Entropy (-ST):   -1.771720
Local:          +22.782490
--------------------------
Free energy:   -456.741272
Extrapolated:  -455.855412

Fermi level: -6.27527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48269    0.19741
  0   328     -6.25944    0.10233
  0   329     -6.23328    0.08812
  0   330     -6.16351    0.05477

  1   327     -6.41142    0.35378
  1   328     -6.33888    0.29060
  1   329     -6.29797    0.24734
  1   330     -6.26057    0.20591



Forces in eV/Ang:
  0 O    -0.00018   -0.02234    1.18043
  1 Rh    0.00030   -0.00929   -0.94591
  2 Rh    0.00032   -0.00054    1.09937
  3 O    -1.20294    0.00003   -0.63184
  4 O     1.20277    0.00010   -0.63181
  5 O     0.00070   -0.01772   -0.66223
  6 O    -0.00065   -0.01636    0.66759
  7 Rh   -0.00044    0.00945   -0.04344
  8 Rh   -0.00005   -0.00355    0.33761
  9 O    -1.00611    0.00740    0.03790
 10 O     1.00773    0.00593    0.04173
 11 O    -0.00610   -0.03061   -0.27283
 12 O     0.00389   -0.02274    0.00686
 13 Rh   -0.01019   -0.01154    0.00225
 14 Rh    0.00492    0.02233    0.00359
 15 O     0.01361    0.00351    0.00635
 16 O    -0.01193    0.00421    0.00300
 17 O    -0.01822   -0.11787   -0.05895
 18 O     0.00424    0.00098    0.00547
 19 Rh    0.00360    0.01867    0.07976
 20 Rh    0.11098    0.07155   -0.39081
 21 O    -0.08837    0.13617    0.08675
 22 O     0.10107    0.14233    0.12323
 23 O     0.00270   -0.00883   -0.04263
 24 O    -0.00048   -0.00433    1.19927
 25 Rh    0.00040    0.01036   -0.93181
 26 Rh    0.00018    0.00007    1.08754
 27 O    -1.23187    0.01417   -0.63541
 28 O     1.23172    0.01412   -0.63537
 29 O    -0.00159    0.01660   -0.68923
 30 O    -0.00010    0.00457    0.74919
 31 Rh   -0.00081   -0.00871   -0.02189
 32 Rh    0.00407   -0.06423    0.27022
 33 O    -1.04741    0.00476    0.02270
 34 O     1.04942    0.00705    0.02713
 35 O    -0.00454   -0.02136   -0.32023
 36 O     0.00466    0.00296   -0.00809
 37 Rh   -0.00021    0.10136   -0.00410
 38 Rh    0.00377   -0.00714   -0.00056
 39 O     0.00296   -0.00917   -0.00309
 40 O    -0.00510   -0.00736   -0.00247
 41 O    -0.00648   -0.04588   -0.04039
 42 O     0.01358    0.00788   -0.00916
 43 Rh    0.00617   -0.04127    0.01730
 44 Rh   -0.00522    0.16649    0.03196
 45 O     0.33506    0.11091   -0.91722
 46 O    -0.08699   -0.04796   -0.24230
 47 O     0.01687    0.00635   -0.01879
 48 O    -0.00019    0.02742    1.17650
 49 Rh    0.00105   -0.00259   -0.93459
 50 Rh    0.00027    0.00049    1.09937
 51 O    -1.23208   -0.01423   -0.63464
 52 O     1.23173   -0.01419   -0.63448
 53 O    -0.00040    0.00505   -0.69836
 54 O    -0.00061    0.01283    0.66875
 55 Rh    0.00030   -0.00192   -0.02606
 56 Rh    0.00199    0.05630    0.29424
 57 O    -1.05920   -0.01318    0.04138
 58 O     1.06114   -0.01423    0.04621
 59 O    -0.00555    0.05586   -0.29560
 60 O     0.00408   -0.01151   -0.02908
 61 Rh    0.00099   -0.02960   -0.00589
 62 Rh    0.00440   -0.02497   -0.00783
 63 O     0.00286    0.01186    0.00288
 64 O    -0.00312    0.01145    0.00536
 65 O    -0.00307    0.01005    0.02729
 66 O     0.00558   -0.00070   -0.00257
 67 Rh    0.00723    0.01392    0.04796
 68 Rh   -0.00540    0.01986    0.02417
 69 O    -0.00882   -0.01375   -0.00106
 70 O     0.01706   -0.01840    0.00203
 71 O    -0.00026   -0.01577   -0.03879
 72 N    -0.23688   -0.32526    0.40789
 73 N    -0.17910   -0.10590    1.03417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.440057    2.230831   23.130530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641650    3.236688   23.567002    ( 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  20:29:08  -3.40   +inf  -456.078276    3      1      
iter:   2  20:32:42  -2.61  -2.44  -463.705861    3      1      
iter:   3  20:36:15  -2.90  -1.62  -455.870651    3      1      
iter:   4  20:39:48  -3.91  -3.23  -455.862363    2      1      
iter:   5  20:43:21  -4.41  -3.46  -455.859179    3      1      
iter:   6  20:46:53  -4.97  -3.65  -455.858998    2      1      
iter:   7  20:50:25  -5.11  -3.46  -455.857586    3      1      
iter:   8  20:53:57  -5.08  -3.65  -455.857844    3      1      
iter:   9  20:57:30  -5.25  -4.04  -455.857752    2      1      
iter:  10  21:01:03  -5.56  -4.18  -455.858650    2      1      
iter:  11  21:04:36  -6.39  -4.17  -455.857908    2      1      
iter:  12  21:08:08  -6.47  -4.32  -455.858277    2      1      
iter:  13  21:11:38  -6.64  -4.52  -455.858108    2      1      
iter:  14  21:15:08  -6.88  -4.51  -455.858356    2      1      
iter:  15  21:18:39  -6.64  -4.29  -455.857889    2      1      
iter:  16  21:22:10  -6.75  -4.12  -455.858162    2      1      
iter:  17  21:25:36  -6.93  -4.58  -455.857982    2      1      
iter:  18  21:29:01  -7.48  -4.56  -455.858091    2      1      

Converged after 18 iterations.

Dipole moment: (-59.370870, -37.808753, 0.103565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.682867
Potential:     -255.153806
External:        +0.000000
XC:            -322.283033
Entropy (-ST):   -1.772159
Local:          +22.781961
--------------------------
Free energy:   -456.744170
Extrapolated:  -455.858091

Fermi level: -6.27771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48506    0.19740
  0   328     -6.26170    0.10224
  0   329     -6.23567    0.08810
  0   330     -6.16583    0.05472

  1   327     -6.41382    0.35375
  1   328     -6.34115    0.29044
  1   329     -6.30080    0.24777
  1   330     -6.26287    0.20577



Forces in eV/Ang:
  0 O    -0.00019   -0.02252    1.18104
  1 Rh    0.00028   -0.00961   -0.94464
  2 Rh    0.00031   -0.00088    1.10032
  3 O    -1.20332   -0.00005   -0.63118
  4 O     1.20316    0.00002   -0.63114
  5 O     0.00071   -0.01784   -0.66261
  6 O    -0.00061   -0.01654    0.66680
  7 Rh   -0.00048    0.00904   -0.04305
  8 Rh   -0.00016   -0.00421    0.33852
  9 O    -1.00614    0.00733    0.03818
 10 O     1.00778    0.00589    0.04203
 11 O    -0.00603   -0.03087   -0.27253
 12 O     0.00395   -0.02300    0.00639
 13 Rh   -0.00877   -0.01381    0.00206
 14 Rh    0.00500    0.02203    0.00386
 15 O     0.01388    0.00360    0.00696
 16 O    -0.01213    0.00411    0.00358
 17 O    -0.01892   -0.11251   -0.05588
 18 O     0.00464    0.00118    0.00474
 19 Rh    0.00402    0.01837    0.07501
 20 Rh    0.10065    0.07290   -0.37672
 21 O    -0.09085    0.13837    0.08335
 22 O     0.10290    0.14467    0.11785
 23 O     0.00444   -0.01127   -0.05089
 24 O    -0.00047   -0.00419    1.19980
 25 Rh    0.00038    0.01023   -0.93053
 26 Rh    0.00018    0.00034    1.08844
 27 O    -1.23225    0.01414   -0.63491
 28 O     1.23210    0.01410   -0.63487
 29 O    -0.00155    0.01673   -0.68962
 30 O    -0.00013    0.00475    0.74841
 31 Rh   -0.00083   -0.00889   -0.02142
 32 Rh    0.00403   -0.06374    0.27115
 33 O    -1.04745    0.00474    0.02298
 34 O     1.04946    0.00698    0.02742
 35 O    -0.00458   -0.02119   -0.31995
 36 O     0.00446    0.00349   -0.00928
 37 Rh    0.00118    0.10127   -0.00341
 38 Rh    0.00383   -0.00703   -0.00026
 39 O     0.00331   -0.00946   -0.00220
 40 O    -0.00540   -0.00730   -0.00162
 41 O    -0.00631   -0.04635   -0.04054
 42 O     0.01356    0.00724   -0.00946
 43 Rh    0.00639   -0.04113    0.01193
 44 Rh   -0.00418    0.16393    0.02713
 45 O     0.33141    0.10156   -0.91630
 46 O    -0.09075   -0.04881   -0.25362
 47 O     0.01853    0.00910   -0.02561
 48 O    -0.00018    0.02746    1.17731
 49 Rh    0.00104   -0.00213   -0.93333
 50 Rh    0.00027    0.00055    1.10045
 51 O    -1.23246   -0.01412   -0.63401
 52 O     1.23212   -0.01408   -0.63385
 53 O    -0.00036    0.00499   -0.69874
 54 O    -0.00062    0.01286    0.66768
 55 Rh    0.00025   -0.00136   -0.02572
 56 Rh    0.00193    0.05669    0.29494
 57 O    -1.05919   -0.01308    0.04159
 58 O     1.06116   -0.01413    0.04636
 59 O    -0.00558    0.05597   -0.29550
 60 O     0.00396   -0.01068   -0.02988
 61 Rh    0.00102   -0.02948   -0.00540
 62 Rh    0.00445   -0.02476   -0.00774
 63 O     0.00318    0.01196    0.00327
 64 O    -0.00350    0.01152    0.00583
 65 O    -0.00313    0.01056    0.02852
 66 O     0.00540   -0.00016   -0.00290
 67 Rh    0.00768    0.01438    0.04396
 68 Rh   -0.00532    0.01936    0.01755
 69 O    -0.00866   -0.01297   -0.00373
 70 O     0.01684   -0.01791   -0.00044
 71 O     0.00023   -0.01626   -0.04421
 72 N    -0.00626    0.25523    0.56028
 73 N    -0.27529   -0.66157    0.75871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.433734    2.234225   23.137323    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641393    3.237242   23.567092    ( 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  21:44:12  -3.62   +inf  -455.888705    3      1      
iter:   2  21:47:47  -3.49  -2.88  -456.610480    3      1      
iter:   3  21:51:20  -3.75  -2.11  -455.891201    3      1      
iter:   4  21:54:52  -4.30  -2.97  -455.864175    3      1      
iter:   5  21:58:24  -4.96  -3.76  -455.864311    2      1      
iter:   6  22:01:57  -5.11  -3.71  -455.862328    3      1      
iter:   7  22:05:30  -5.06  -4.08  -455.862324    3      1      
iter:   8  22:09:02  -5.52  -3.87  -455.861564    2      1      
iter:   9  22:12:36  -5.82  -4.20  -455.861234    2      1      
iter:  10  22:16:10  -6.53  -4.37  -455.861404    2      1      
iter:  11  22:19:43  -6.34  -4.42  -455.860992    2      1      
iter:  12  22:23:13  -6.40  -4.33  -455.861588    2      1      
iter:  13  22:26:44  -6.58  -4.39  -455.861273    2      1      
iter:  14  22:30:15  -6.77  -4.74  -455.861440    2      1      
iter:  15  22:33:47  -7.01  -4.66  -455.861459    2      1      
iter:  16  22:37:13  -6.91  -4.36  -455.861307    2      1      
iter:  17  22:40:39  -7.30  -5.03  -455.861244    2      1      
iter:  18  22:44:05  -7.82  -5.20  -455.861260    2      1      

Converged after 18 iterations.

Dipole moment: (-59.371256, -37.810120, 0.107801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.170644
Potential:     -255.543030
External:        +0.000000
XC:            -322.388981
Entropy (-ST):   -1.772415
Local:          +22.786314
--------------------------
Free energy:   -456.747468
Extrapolated:  -455.861260

Fermi level: -6.27467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48190    0.19737
  0   328     -6.25849    0.10214
  0   329     -6.23264    0.08810
  0   330     -6.16275    0.05470

  1   327     -6.41070    0.35369
  1   328     -6.33823    0.29056
  1   329     -6.29793    0.24795
  1   330     -6.25983    0.20577



Forces in eV/Ang:
  0 O    -0.00020   -0.02243    1.18007
  1 Rh    0.00026   -0.00951   -0.94631
  2 Rh    0.00031   -0.00071    1.09894
  3 O    -1.20293   -0.00001   -0.63184
  4 O     1.20277    0.00005   -0.63179
  5 O     0.00073   -0.01774   -0.66224
  6 O    -0.00060   -0.01643    0.66726
  7 Rh   -0.00052    0.00908   -0.04371
  8 Rh   -0.00022   -0.00393    0.33772
  9 O    -1.00604    0.00733    0.03805
 10 O     1.00768    0.00591    0.04190
 11 O    -0.00603   -0.03068   -0.27242
 12 O     0.00400   -0.02275    0.00635
 13 Rh   -0.00777   -0.01622    0.00142
 14 Rh    0.00501    0.02221    0.00255
 15 O     0.01354    0.00367    0.00650
 16 O    -0.01173    0.00406    0.00295
 17 O    -0.01740   -0.11133   -0.05054
 18 O     0.00438    0.00097    0.00581
 19 Rh    0.00408    0.01858    0.07796
 20 Rh    0.08437    0.06502   -0.38883
 21 O    -0.09232    0.14280    0.09101
 22 O     0.10448    0.14712    0.12212
 23 O     0.00384   -0.00994   -0.04592
 24 O    -0.00047   -0.00422    1.19894
 25 Rh    0.00037    0.01038   -0.93222
 26 Rh    0.00019    0.00028    1.08711
 27 O    -1.23184    0.01418   -0.63549
 28 O     1.23170    0.01414   -0.63543
 29 O    -0.00153    0.01676   -0.68921
 30 O    -0.00013    0.00468    0.74883
 31 Rh   -0.00087   -0.00866   -0.02208
 32 Rh    0.00404   -0.06401    0.27042
 33 O    -1.04733    0.00480    0.02290
 34 O     1.04934    0.00701    0.02735
 35 O    -0.00461   -0.02129   -0.31987
 36 O     0.00431    0.00304   -0.00948
 37 Rh    0.00209    0.10363   -0.00420
 38 Rh    0.00387   -0.00681   -0.00160
 39 O     0.00300   -0.00962   -0.00288
 40 O    -0.00502   -0.00732   -0.00249
 41 O    -0.00650   -0.04670   -0.04298
 42 O     0.01328    0.00758   -0.00843
 43 Rh    0.00642   -0.04016    0.01421
 44 Rh   -0.00285    0.16909    0.02530
 45 O     0.32288    0.09181   -0.89620
 46 O    -0.08747   -0.05101   -0.24786
 47 O     0.01850    0.00765   -0.02042
 48 O    -0.00018    0.02739    1.17631
 49 Rh    0.00102   -0.00238   -0.93499
 50 Rh    0.00028    0.00043    1.09904
 51 O    -1.23207   -0.01419   -0.63463
 52 O     1.23173   -0.01415   -0.63447
 53 O    -0.00032    0.00484   -0.69830
 54 O    -0.00062    0.01280    0.66823
 55 Rh    0.00021   -0.00163   -0.02632
 56 Rh    0.00191    0.05671    0.29400
 57 O    -1.05902   -0.01314    0.04152
 58 O     1.06101   -0.01419    0.04624
 59 O    -0.00560    0.05586   -0.29533
 60 O     0.00385   -0.01015   -0.02970
 61 Rh    0.00107   -0.02928   -0.00585
 62 Rh    0.00449   -0.02509   -0.00894
 63 O     0.00284    0.01194    0.00262
 64 O    -0.00316    0.01152    0.00509
 65 O    -0.00324    0.01051    0.02636
 66 O     0.00521   -0.00023   -0.00181
 67 Rh    0.00729    0.01361    0.04627
 68 Rh   -0.00535    0.01804    0.02358
 69 O    -0.00869   -0.01397   -0.00089
 70 O     0.01706   -0.01869    0.00224
 71 O     0.00018   -0.01615   -0.03922
 72 N    -0.07607   -0.23014    0.33733
 73 N    -0.18616   -0.15951    0.96695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.426980    2.234382   23.142466    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641725    3.241268   23.568195    ( 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  23:02:05  -3.61   +inf  -455.906214    3      1      
iter:   2  23:05:37  -3.39  -2.85  -456.944441    3      1      
iter:   3  23:09:10  -3.68  -2.02  -455.866977    2      1      
iter:   4  23:12:41  -4.42  -3.28  -455.865404    3      1      
iter:   5  23:16:13  -5.04  -3.58  -455.863063    3      1      
iter:   6  23:19:44  -5.24  -3.79  -455.862188    3      1      
iter:   7  23:23:15  -5.17  -3.64  -455.861757    3      1      
iter:   8  23:26:47  -5.21  -3.78  -455.863068    2      1      
iter:   9  23:30:20  -6.02  -4.37  -455.862807    2      1      
iter:  10  23:33:53  -6.32  -4.38  -455.863124    2      1      
iter:  11  23:37:26  -6.55  -4.33  -455.863095    2      1      
iter:  12  23:41:01  -6.66  -4.40  -455.862990    2      1      
iter:  13  23:44:33  -6.93  -4.59  -455.863129    2      1      
iter:  14  23:48:06  -6.99  -4.70  -455.862901    2      1      
iter:  15  23:51:34  -7.08  -4.48  -455.863005    2      1      
iter:  16  23:55:00  -7.36  -4.86  -455.863036    2      1      
iter:  17  23:58:23  -8.06  -5.14  -455.863032    2      1      

Converged after 17 iterations.

Dipole moment: (-59.372104, -37.808061, 0.106043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.680183
Potential:     -255.167219
External:        +0.000000
XC:            -322.270486
Entropy (-ST):   -1.773013
Local:          +22.780997
--------------------------
Free energy:   -456.749538
Extrapolated:  -455.863032

Fermi level: -6.27586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48296    0.19735
  0   328     -6.25954    0.10207
  0   329     -6.23380    0.08808
  0   330     -6.16387    0.05467

  1   327     -6.41187    0.35368
  1   328     -6.33932    0.29046
  1   329     -6.29949    0.24836
  1   330     -6.26094    0.20568



Forces in eV/Ang:
  0 O    -0.00020   -0.02252    1.18073
  1 Rh    0.00024   -0.00953   -0.94540
  2 Rh    0.00030   -0.00084    1.10009
  3 O    -1.20293   -0.00006   -0.63148
  4 O     1.20277   -0.00000   -0.63143
  5 O     0.00074   -0.01782   -0.66242
  6 O    -0.00059   -0.01656    0.66720
  7 Rh   -0.00055    0.00900   -0.04343
  8 Rh   -0.00031   -0.00416    0.33819
  9 O    -1.00605    0.00725    0.03797
 10 O     1.00770    0.00586    0.04184
 11 O    -0.00601   -0.03081   -0.27254
 12 O     0.00403   -0.02276    0.00649
 13 Rh   -0.00668   -0.01840    0.00110
 14 Rh    0.00511    0.02225    0.00343
 15 O     0.01388    0.00377    0.00715
 16 O    -0.01204    0.00397    0.00353
 17 O    -0.01578   -0.10696   -0.04758
 18 O     0.00466    0.00121    0.00501
 19 Rh    0.00402    0.01804    0.07588
 20 Rh    0.07358    0.06944   -0.37878
 21 O    -0.09407    0.14494    0.08977
 22 O     0.10602    0.14874    0.11843
 23 O     0.00327   -0.01068   -0.05029
 24 O    -0.00046   -0.00417    1.19954
 25 Rh    0.00035    0.01026   -0.93129
 26 Rh    0.00019    0.00035    1.08823
 27 O    -1.23185    0.01416   -0.63519
 28 O     1.23171    0.01412   -0.63513
 29 O    -0.00151    0.01685   -0.68941
 30 O    -0.00013    0.00477    0.74880
 31 Rh   -0.00088   -0.00878   -0.02180
 32 Rh    0.00401   -0.06390    0.27099
 33 O    -1.04737    0.00481    0.02281
 34 O     1.04939    0.00698    0.02728
 35 O    -0.00464   -0.02123   -0.32002
 36 O     0.00412    0.00341   -0.01029
 37 Rh    0.00311    0.10383   -0.00346
 38 Rh    0.00393   -0.00687   -0.00058
 39 O     0.00335   -0.00984   -0.00193
 40 O    -0.00534   -0.00724   -0.00159
 41 O    -0.00654   -0.04719   -0.04155
 42 O     0.01328    0.00703   -0.00893
 43 Rh    0.00537   -0.04000    0.01474
 44 Rh   -0.00137    0.16458    0.02981
 45 O     0.31725    0.08315   -0.88405
 46 O    -0.08804   -0.05205   -0.25390
 47 O     0.01892    0.00902   -0.02474
 48 O    -0.00018    0.02742    1.17699
 49 Rh    0.00101   -0.00222   -0.93406
 50 Rh    0.00028    0.00050    1.10024
 51 O    -1.23207   -0.01412   -0.63431
 52 O     1.23174   -0.01407   -0.63415
 53 O    -0.00030    0.00479   -0.69845
 54 O    -0.00062    0.01286    0.66815
 55 Rh    0.00018   -0.00146   -0.02607
 56 Rh    0.00187    0.05700    0.29428
 57 O    -1.05899   -0.01306    0.04143
 58 O     1.06101   -0.01411    0.04611
 59 O    -0.00563    0.05595   -0.29556
 60 O     0.00370   -0.00970   -0.03020
 61 Rh    0.00108   -0.02945   -0.00509
 62 Rh    0.00456   -0.02504   -0.00812
 63 O     0.00320    0.01201    0.00316
 64 O    -0.00357    0.01156    0.00567
 65 O    -0.00328    0.01096    0.02809
 66 O     0.00514    0.00013   -0.00246
 67 Rh    0.00742    0.01399    0.04452
 68 Rh   -0.00532    0.01781    0.01990
 69 O    -0.00824   -0.01339   -0.00344
 70 O     0.01662   -0.01812   -0.00016
 71 O     0.00043   -0.01658   -0.04341
 72 N    -0.02252    0.16600    0.51584
 73 N    -0.28047   -0.58940    0.79109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.419988    2.236144   23.148661    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641426    3.243227   23.568534    ( 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  00:16:25  -3.70   +inf  -455.894083    3      1      
iter:   2  00:19:59  -3.48  -2.88  -456.776449    2      1      
iter:   3  00:23:32  -3.78  -2.06  -455.868700    3      1      
iter:   4  00:27:05  -4.54  -3.57  -455.865762    3      1      
iter:   5  00:30:37  -5.12  -4.07  -455.866040    2      1      
iter:   6  00:34:10  -5.53  -4.23  -455.865458    2      1      
iter:   7  00:37:44  -5.59  -4.22  -455.865406    2      1      
iter:   8  00:41:18  -5.80  -4.31  -455.865408    2      1      
iter:   9  00:44:52  -6.06  -4.44  -455.865518    2      1      
iter:  10  00:48:24  -6.46  -4.56  -455.865428    2      1      
iter:  11  00:51:57  -6.92  -4.98  -455.865490    2      1      
iter:  12  00:55:30  -7.42  -5.04  -455.865428    2      1      

Converged after 12 iterations.

Dipole moment: (-59.372988, -37.807723, 0.107621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.733786
Potential:     -255.220806
External:        +0.000000
XC:            -322.276056
Entropy (-ST):   -1.773436
Local:          +22.784366
--------------------------
Free energy:   -456.752147
Extrapolated:  -455.865428

Fermi level: -6.27490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48182    0.19731
  0   328     -6.25841    0.10197
  0   329     -6.23280    0.08807
  0   330     -6.16290    0.05467

  1   327     -6.41085    0.35364
  1   328     -6.33846    0.29056
  1   329     -6.29884    0.24871
  1   330     -6.26001    0.20572



Forces in eV/Ang:
  0 O    -0.00020   -0.02244    1.18054
  1 Rh    0.00021   -0.00946   -0.94702
  2 Rh    0.00029   -0.00067    1.09832
  3 O    -1.20273   -0.00003   -0.63189
  4 O     1.20258    0.00002   -0.63182
  5 O     0.00078   -0.01769   -0.66272
  6 O    -0.00057   -0.01639    0.66616
  7 Rh   -0.00060    0.00901   -0.04500
  8 Rh   -0.00038   -0.00391    0.33689
  9 O    -1.00589    0.00728    0.03721
 10 O     1.00755    0.00590    0.04109
 11 O    -0.00601   -0.03064   -0.27370
 12 O     0.00409   -0.02256    0.00576
 13 Rh   -0.00567   -0.02040    0.00008
 14 Rh    0.00516    0.02243    0.00239
 15 O     0.01362    0.00391    0.00683
 16 O    -0.01172    0.00395    0.00298
 17 O    -0.01457   -0.10413   -0.04346
 18 O     0.00447    0.00111    0.00558
 19 Rh    0.00321    0.01845    0.07721
 20 Rh    0.06100    0.06453   -0.37837
 21 O    -0.09577    0.14936    0.09561
 22 O     0.10798    0.15037    0.11938
 23 O    -0.00018   -0.01023   -0.04886
 24 O    -0.00046   -0.00418    1.19942
 25 Rh    0.00034    0.01042   -0.93292
 26 Rh    0.00020    0.00033    1.08651
 27 O    -1.23165    0.01422   -0.63551
 28 O     1.23151    0.01419   -0.63543
 29 O    -0.00148    0.01686   -0.68970
 30 O    -0.00013    0.00472    0.74765
 31 Rh   -0.00092   -0.00852   -0.02337
 32 Rh    0.00401   -0.06399    0.26986
 33 O    -1.04719    0.00488    0.02212
 34 O     1.04922    0.00702    0.02659
 35 O    -0.00467   -0.02127   -0.32114
 36 O     0.00395    0.00354   -0.01153
 37 Rh    0.00401    0.10526   -0.00455
 38 Rh    0.00400   -0.00658   -0.00173
 39 O     0.00308   -0.01004   -0.00233
 40 O    -0.00501   -0.00724   -0.00222
 41 O    -0.00683   -0.04742   -0.04381
 42 O     0.01322    0.00728   -0.00825
 43 Rh    0.00362   -0.03959    0.01637
 44 Rh    0.00066    0.16604    0.02950
 45 O     0.30910    0.07248   -0.86279
 46 O    -0.08598   -0.05308   -0.25416
 47 O     0.01821    0.00888   -0.02266
 48 O    -0.00018    0.02734    1.17678
 49 Rh    0.00099   -0.00244   -0.93568
 50 Rh    0.00028    0.00035    1.09843
 51 O    -1.23188   -0.01421   -0.63465
 52 O     1.23155   -0.01416   -0.63449
 53 O    -0.00025    0.00462   -0.69873
 54 O    -0.00062    0.01274    0.66712
 55 Rh    0.00014   -0.00173   -0.02757
 56 Rh    0.00185    0.05696    0.29298
 57 O    -1.05878   -0.01315    0.04080
 58 O     1.06083   -0.01419    0.04542
 59 O    -0.00567    0.05581   -0.29668
 60 O     0.00357   -0.00929   -0.03094
 61 Rh    0.00112   -0.02956   -0.00638
 62 Rh    0.00461   -0.02547   -0.00914
 63 O     0.00295    0.01195    0.00270
 64 O    -0.00332    0.01152    0.00513
 65 O    -0.00340    0.01100    0.02674
 66 O     0.00513    0.00007   -0.00176
 67 Rh    0.00706    0.01349    0.04584
 68 Rh   -0.00542    0.01694    0.02287
 69 O    -0.00805   -0.01391   -0.00190
 70 O     0.01662   -0.01852    0.00115
 71 O     0.00026   -0.01684   -0.04107
 72 N     0.02610    0.07857    0.41231
 73 N    -0.25752   -0.50201    0.81519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.413476    2.237319   23.154064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641200    3.245558   23.569069    ( 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  01:23:28  -3.77   +inf  -455.873010    3      1      
iter:   2  01:26:59  -4.29  -3.32  -455.869517    3      1      
iter:   3  01:30:31  -4.62  -3.05  -455.866021    3      1      
iter:   4  01:34:02  -5.13  -4.04  -455.868007    2      1      
iter:   5  01:37:36  -5.48  -3.69  -455.865873    2      1      
iter:   6  01:41:10  -5.60  -3.95  -455.866300    2      1      
iter:   7  01:44:42  -5.63  -4.48  -455.866350    2      1      
iter:   8  01:48:13  -5.87  -4.56  -455.866583    2      1      
iter:   9  01:51:45  -6.43  -4.50  -455.866385    2      1      
iter:  10  01:55:17  -6.74  -4.63  -455.866621    2      1      
iter:  11  01:58:50  -7.12  -4.61  -455.866107    2      1      
iter:  12  02:02:22  -7.13  -4.20  -455.866521    2      1      
iter:  13  02:05:55  -7.33  -4.80  -455.866505    2      1      
iter:  14  02:09:25  -7.55  -4.84  -455.866465    2      1      

Converged after 14 iterations.

Dipole moment: (-59.373584, -37.806821, 0.107722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.594127
Potential:     -255.112834
External:        +0.000000
XC:            -322.242898
Entropy (-ST):   -1.773728
Local:          +22.782003
--------------------------
Free energy:   -456.753329
Extrapolated:  -455.866465

Fermi level: -6.27458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48150    0.19730
  0   328     -6.25794    0.10189
  0   329     -6.23250    0.08807
  0   330     -6.16244    0.05461

  1   327     -6.41047    0.35359
  1   328     -6.33802    0.29043
  1   329     -6.29875    0.24894
  1   330     -6.25954    0.20554



Forces in eV/Ang:
  0 O    -0.00020   -0.02248    1.18049
  1 Rh    0.00020   -0.00939   -0.94561
  2 Rh    0.00029   -0.00068    1.09989
  3 O    -1.20287   -0.00002   -0.63153
  4 O     1.20272    0.00002   -0.63146
  5 O     0.00078   -0.01771   -0.66212
  6 O    -0.00055   -0.01642    0.66717
  7 Rh   -0.00062    0.00904   -0.04370
  8 Rh   -0.00045   -0.00397    0.33810
  9 O    -1.00587    0.00726    0.03781
 10 O     1.00754    0.00591    0.04169
 11 O    -0.00598   -0.03067   -0.27252
 12 O     0.00417   -0.02255    0.00618
 13 Rh   -0.00470   -0.02213    0.00018
 14 Rh    0.00521    0.02249    0.00236
 15 O     0.01384    0.00402    0.00708
 16 O    -0.01188    0.00391    0.00315
 17 O    -0.01370   -0.10136   -0.04132
 18 O     0.00457    0.00132    0.00529
 19 Rh    0.00346    0.01822    0.07606
 20 Rh    0.04921    0.06502   -0.37882
 21 O    -0.09751    0.15230    0.09702
 22 O     0.10968    0.15285    0.11861
 23 O    -0.00022   -0.00991   -0.04916
 24 O    -0.00046   -0.00418    1.19934
 25 Rh    0.00032    0.01034   -0.93154
 26 Rh    0.00020    0.00030    1.08805
 27 O    -1.23181    0.01417   -0.63517
 28 O     1.23166    0.01415   -0.63509
 29 O    -0.00146    0.01687   -0.68921
 30 O    -0.00014    0.00468    0.74867
 31 Rh   -0.00094   -0.00860   -0.02205
 32 Rh    0.00400   -0.06407    0.27116
 33 O    -1.04719    0.00489    0.02265
 34 O     1.04922    0.00699    0.02713
 35 O    -0.00470   -0.02131   -0.31997
 36 O     0.00384    0.00378   -0.01194
 37 Rh    0.00487    0.10567   -0.00353
 38 Rh    0.00406   -0.00663   -0.00178
 39 O     0.00330   -0.01026   -0.00209
 40 O    -0.00518   -0.00723   -0.00209
 41 O    -0.00685   -0.04792   -0.04297
 42 O     0.01315    0.00683   -0.00841
 43 Rh    0.00369   -0.03926    0.01753
 44 Rh    0.00146    0.16470    0.03361
 45 O     0.30269    0.06410   -0.84911
 46 O    -0.08500   -0.05484   -0.25478
 47 O     0.01868    0.00867   -0.02311
 48 O    -0.00018    0.02738    1.17672
 49 Rh    0.00098   -0.00242   -0.93428
 50 Rh    0.00028    0.00039    1.09996
 51 O    -1.23204   -0.01416   -0.63433
 52 O     1.23171   -0.01412   -0.63418
 53 O    -0.00023    0.00460   -0.69815
 54 O    -0.00062    0.01280    0.66813
 55 Rh    0.00011   -0.00168   -0.02621
 56 Rh    0.00182    0.05720    0.29409
 57 O    -1.05872   -0.01313    0.04131
 58 O     1.06080   -0.01417    0.04589
 59 O    -0.00569    0.05588   -0.29543
 60 O     0.00352   -0.00919   -0.03116
 61 Rh    0.00109   -0.02965   -0.00542
 62 Rh    0.00466   -0.02544   -0.00931
 63 O     0.00315    0.01200    0.00268
 64 O    -0.00355    0.01155    0.00514
 65 O    -0.00352    0.01142    0.02706
 66 O     0.00502    0.00041   -0.00195
 67 Rh    0.00712    0.01348    0.04433
 68 Rh   -0.00549    0.01644    0.02242
 69 O    -0.00801   -0.01405   -0.00305
 70 O     0.01667   -0.01869   -0.00015
 71 O     0.00044   -0.01684   -0.04182
 72 N     0.11746    0.11211    0.38612
 73 N    -0.28351   -0.57169    0.80214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.407689    2.238490   23.159220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.640666    3.247477   23.569497    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:31:24  -3.87   +inf  -455.866013    2      1      
iter:   2  02:35:06  -4.53  -3.56  -455.874075    3      1      
iter:   3  02:38:49  -4.88  -3.31  -455.866734    3      1      
iter:   4  02:42:31  -5.34  -4.11  -455.868000    2      1      
iter:   5  02:46:12  -5.65  -3.87  -455.866810    2      1      
iter:   6  02:49:55  -5.73  -4.09  -455.867182    2      1      
iter:   7  02:53:37  -5.71  -4.56  -455.867284    2      1      
iter:   8  02:57:17  -6.03  -4.55  -455.867332    2      1      
iter:   9  03:00:57  -6.65  -4.66  -455.867148    2      1      
iter:  10  03:04:38  -6.94  -4.69  -455.867337    2      1      
iter:  11  03:08:19  -7.06  -4.72  -455.867083    2      1      
iter:  12  03:12:01  -7.53  -4.60  -455.867273    2      1      

Converged after 12 iterations.

Dipole moment: (-59.374039, -37.806407, 0.108639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.571295
Potential:     -255.105628
External:        +0.000000
XC:            -322.228761
Entropy (-ST):   -1.774047
Local:          +22.782845
--------------------------
Free energy:   -456.754296
Extrapolated:  -455.867273

Fermi level: -6.27419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48096    0.19727
  0   328     -6.25744    0.10183
  0   329     -6.23204    0.08803
  0   330     -6.16204    0.05461

  1   327     -6.41003    0.35356
  1   328     -6.33769    0.29050
  1   329     -6.29865    0.24927
  1   330     -6.25916    0.20556



Forces in eV/Ang:
  0 O    -0.00020   -0.02247    1.18047
  1 Rh    0.00018   -0.00926   -0.94715
  2 Rh    0.00028   -0.00065    1.09829
  3 O    -1.20263   -0.00001   -0.63177
  4 O     1.20248    0.00004   -0.63170
  5 O     0.00080   -0.01770   -0.66250
  6 O    -0.00055   -0.01640    0.66590
  7 Rh   -0.00065    0.00904   -0.04457
  8 Rh   -0.00052   -0.00394    0.33743
  9 O    -1.00580    0.00724    0.03730
 10 O     1.00748    0.00591    0.04120
 11 O    -0.00598   -0.03064   -0.27319
 12 O     0.00416   -0.02240    0.00605
 13 Rh   -0.00389   -0.02406   -0.00051
 14 Rh    0.00529    0.02255    0.00202
 15 O     0.01382    0.00403    0.00702
 16 O    -0.01185    0.00378    0.00299
 17 O    -0.01146   -0.09857   -0.03785
 18 O     0.00454    0.00130    0.00596
 19 Rh    0.00358    0.01807    0.07580
 20 Rh    0.03701    0.06186   -0.38162
 21 O    -0.09830    0.15446    0.09975
 22 O     0.11052    0.15404    0.11892
 23 O    -0.00085   -0.00975   -0.04951
 24 O    -0.00045   -0.00424    1.19927
 25 Rh    0.00031    0.01027   -0.93309
 26 Rh    0.00021    0.00021    1.08642
 27 O    -1.23155    0.01417   -0.63540
 28 O     1.23141    0.01415   -0.63531
 29 O    -0.00145    0.01687   -0.68949
 30 O    -0.00014    0.00460    0.74754
 31 Rh   -0.00095   -0.00859   -0.02296
 32 Rh    0.00399   -0.06420    0.27057
 33 O    -1.04714    0.00491    0.02220
 34 O     1.04917    0.00698    0.02669
 35 O    -0.00471   -0.02135   -0.32054
 36 O     0.00366    0.00362   -0.01258
 37 Rh    0.00558    0.10659   -0.00404
 38 Rh    0.00413   -0.00661   -0.00223
 39 O     0.00330   -0.01039   -0.00216
 40 O    -0.00516   -0.00717   -0.00224
 41 O    -0.00698   -0.04822   -0.04408
 42 O     0.01298    0.00664   -0.00774
 43 Rh    0.00327   -0.03880    0.01800
 44 Rh    0.00277    0.16495    0.03467
 45 O     0.29704    0.05709   -0.83411
 46 O    -0.08406   -0.05599   -0.25545
 47 O     0.01862    0.00866   -0.02317
 48 O    -0.00017    0.02742    1.17665
 49 Rh    0.00097   -0.00247   -0.93578
 50 Rh    0.00028    0.00045    1.09834
 51 O    -1.23180   -0.01418   -0.63459
 52 O     1.23148   -0.01414   -0.63443
 53 O    -0.00021    0.00455   -0.69838
 54 O    -0.00062    0.01286    0.66702
 55 Rh    0.00009   -0.00172   -0.02702
 56 Rh    0.00179    0.05741    0.29333
 57 O    -1.05864   -0.01313    0.04084
 58 O     1.06074   -0.01417    0.04538
 59 O    -0.00571    0.05589   -0.29606
 60 O     0.00336   -0.00850   -0.03132
 61 Rh    0.00110   -0.02953   -0.00574
 62 Rh    0.00474   -0.02549   -0.00962
 63 O     0.00305    0.01204    0.00248
 64 O    -0.00347    0.01159    0.00488
 65 O    -0.00355    0.01159    0.02686
 66 O     0.00491    0.00066   -0.00123
 67 Rh    0.00697    0.01340    0.04418
 68 Rh   -0.00554    0.01537    0.02357
 69 O    -0.00786   -0.01411   -0.00245
 70 O     0.01666   -0.01856    0.00041
 71 O     0.00049   -0.01690   -0.04177
 72 N     0.10510    0.11741    0.41146
 73 N    -0.30117   -0.57402    0.80374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.401412    2.239611   23.164865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.639899    3.249531   23.569863    ( 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  03:45:24  -3.78   +inf  -455.890777    2      1      
iter:   2  03:49:08  -3.31  -2.79  -457.286540    2      1      
iter:   3  03:52:52  -3.59  -1.99  -455.872959    2      1      
iter:   4  03:56:32  -4.30  -3.51  -455.867946    3      1      
iter:   5  04:00:14  -4.84  -3.83  -455.868475    2      1      
iter:   6  04:03:56  -5.32  -4.09  -455.868127    2      1      
iter:   7  04:07:37  -5.66  -4.24  -455.868321    2      1      
iter:   8  04:11:18  -5.86  -4.40  -455.868169    2      1      
iter:   9  04:14:59  -6.19  -4.50  -455.868440    2      1      
iter:  10  04:18:38  -6.65  -4.61  -455.868121    2      1      
iter:  11  04:22:18  -6.97  -4.52  -455.868458    2      1      
iter:  12  04:25:58  -7.16  -4.52  -455.868393    2      1      
iter:  13  04:29:38  -7.59  -4.79  -455.868337    2      1      

Converged after 13 iterations.

Dipole moment: (-59.374851, -37.805741, 0.108930) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.542577
Potential:     -255.093933
External:        +0.000000
XC:            -322.211794
Entropy (-ST):   -1.774531
Local:          +22.782078
--------------------------
Free energy:   -456.755603
Extrapolated:  -455.868337

Fermi level: -6.27379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48047    0.19725
  0   328     -6.25686    0.10172
  0   329     -6.23166    0.08805
  0   330     -6.16159    0.05459

  1   327     -6.40961    0.35354
  1   328     -6.33726    0.29046
  1   329     -6.29850    0.24953
  1   330     -6.25872    0.20550



Forces in eV/Ang:
  0 O    -0.00020   -0.02259    1.18113
  1 Rh    0.00016   -0.00961   -0.94608
  2 Rh    0.00028   -0.00093    1.09815
  3 O    -1.20284   -0.00009   -0.63143
  4 O     1.20270   -0.00005   -0.63135
  5 O     0.00081   -0.01778   -0.66219
  6 O    -0.00053   -0.01654    0.66690
  7 Rh   -0.00068    0.00863   -0.04309
  8 Rh   -0.00057   -0.00449    0.33911
  9 O    -1.00586    0.00714    0.03804
 10 O     1.00754    0.00584    0.04194
 11 O    -0.00596   -0.03085   -0.27227
 12 O     0.00423   -0.02263    0.00696
 13 Rh   -0.00297   -0.02647    0.00018
 14 Rh    0.00526    0.02208    0.00232
 15 O     0.01383    0.00403    0.00752
 16 O    -0.01181    0.00367    0.00341
 17 O    -0.01106   -0.09564   -0.03471
 18 O     0.00455    0.00117    0.00600
 19 Rh    0.00325    0.01765    0.07728
 20 Rh    0.02748    0.05858   -0.38192
 21 O    -0.10049    0.15777    0.10261
 22 O     0.11277    0.15642    0.11931
 23 O    -0.00159   -0.00988   -0.05005
 24 O    -0.00045   -0.00407    1.19996
 25 Rh    0.00030    0.01027   -0.93196
 26 Rh    0.00021    0.00050    1.08629
 27 O    -1.23177    0.01416   -0.63518
 28 O     1.23163    0.01414   -0.63509
 29 O    -0.00143    0.01703   -0.68925
 30 O    -0.00014    0.00480    0.74847
 31 Rh   -0.00098   -0.00868   -0.02143
 32 Rh    0.00398   -0.06377    0.27215
 33 O    -1.04718    0.00494    0.02282
 34 O     1.04922    0.00698    0.02732
 35 O    -0.00474   -0.02114   -0.31965
 36 O     0.00352    0.00396   -0.01226
 37 Rh    0.00638    0.10742   -0.00269
 38 Rh    0.00415   -0.00611   -0.00174
 39 O     0.00343   -0.01055   -0.00169
 40 O    -0.00525   -0.00718   -0.00188
 41 O    -0.00690   -0.04854   -0.04320
 42 O     0.01290    0.00680   -0.00759
 43 Rh    0.00267   -0.03832    0.02032
 44 Rh    0.00390    0.16491    0.03787
 45 O     0.29044    0.04818   -0.82012
 46 O    -0.08267   -0.05812   -0.25561
 47 O     0.01882    0.00923   -0.02340
 48 O    -0.00017    0.02738    1.17753
 49 Rh    0.00096   -0.00211   -0.93469
 50 Rh    0.00028    0.00044    1.09835
 51 O    -1.23202   -0.01409   -0.63425
 52 O     1.23170   -0.01404   -0.63409
 53 O    -0.00018    0.00445   -0.69810
 54 O    -0.00062    0.01281    0.66768
 55 Rh    0.00006   -0.00122   -0.02561
 56 Rh    0.00177    0.05763    0.29471
 57 O    -1.05864   -0.01306    0.04149
 58 O     1.06076   -0.01409    0.04599
 59 O    -0.00573    0.05592   -0.29518
 60 O     0.00332   -0.00811   -0.03066
 61 Rh    0.00111   -0.02917   -0.00425
 62 Rh    0.00475   -0.02546   -0.00923
 63 O     0.00320    0.01214    0.00274
 64 O    -0.00363    0.01169    0.00514
 65 O    -0.00361    0.01188    0.02798
 66 O     0.00483    0.00068   -0.00099
 67 Rh    0.00686    0.01355    0.04577
 68 Rh   -0.00541    0.01494    0.02530
 69 O    -0.00802   -0.01415   -0.00215
 70 O     0.01685   -0.01863    0.00080
 71 O     0.00053   -0.01722   -0.04199
 72 N     0.09401    0.12146    0.41225
 73 N    -0.29989   -0.57922    0.79840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.394727    2.240692   23.170719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.639137    3.251602   23.570245    ( 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  05:10:10  -3.74   +inf  -455.871038    3      1      
iter:   2  05:13:57  -4.03  -3.22  -456.062337    3      1      
iter:   3  05:17:44  -4.24  -2.44  -455.867936    2      1      
iter:   4  05:21:29  -4.90  -3.75  -455.869293    2      1      
iter:   5  05:25:14  -5.35  -4.19  -455.868731    2      1      
iter:   6  05:28:59  -5.55  -4.11  -455.868949    2      1      
iter:   7  05:32:46  -5.60  -4.34  -455.869205    2      1      
iter:   8  05:36:32  -5.94  -4.59  -455.868975    2      1      
iter:   9  05:40:17  -6.30  -4.25  -455.869352    2      1      
iter:  10  05:44:02  -6.72  -4.47  -455.869313    2      1      
iter:  11  05:47:50  -7.10  -4.75  -455.869026    2      1      
iter:  12  05:51:35  -7.29  -4.66  -455.869272    2      1      
iter:  13  05:55:23  -7.46  -4.82  -455.869192    2      1      

Converged after 13 iterations.

Dipole moment: (-59.375322, -37.804852, 0.109437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.466141
Potential:     -255.040575
External:        +0.000000
XC:            -322.189167
Entropy (-ST):   -1.775083
Local:          +22.781950
--------------------------
Free energy:   -456.756734
Extrapolated:  -455.869192

Fermi level: -6.27335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47986    0.19721
  0   328     -6.25627    0.10165
  0   329     -6.23123    0.08805
  0   330     -6.16105    0.05455

  1   327     -6.40910    0.35349
  1   328     -6.33679    0.29044
  1   329     -6.29835    0.24986
  1   330     -6.25819    0.20541



Forces in eV/Ang:
  0 O    -0.00020   -0.02243    1.18051
  1 Rh    0.00014   -0.00925   -0.94618
  2 Rh    0.00027   -0.00058    1.09931
  3 O    -1.20281    0.00003   -0.63150
  4 O     1.20266    0.00007   -0.63142
  5 O     0.00082   -0.01757   -0.66193
  6 O    -0.00052   -0.01632    0.66689
  7 Rh   -0.00070    0.00908   -0.04406
  8 Rh   -0.00064   -0.00382    0.33819
  9 O    -1.00586    0.00725    0.03787
 10 O     1.00755    0.00597    0.04178
 11 O    -0.00595   -0.03047   -0.27239
 12 O     0.00427   -0.02214    0.00661
 13 Rh   -0.00211   -0.02782   -0.00028
 14 Rh    0.00536    0.02289    0.00252
 15 O     0.01386    0.00429    0.00775
 16 O    -0.01180    0.00378    0.00353
 17 O    -0.00934   -0.09217   -0.03187
 18 O     0.00466    0.00149    0.00539
 19 Rh    0.00359    0.01792    0.07712
 20 Rh    0.01481    0.05557   -0.38679
 21 O    -0.10202    0.16063    0.10477
 22 O     0.11420    0.15852    0.11892
 23 O    -0.00202   -0.00951   -0.05036
 24 O    -0.00045   -0.00419    1.19937
 25 Rh    0.00029    0.01038   -0.93208
 26 Rh    0.00021    0.00029    1.08749
 27 O    -1.23171    0.01421   -0.63505
 28 O     1.23157    0.01419   -0.63495
 29 O    -0.00142    0.01689   -0.68908
 30 O    -0.00015    0.00459    0.74836
 31 Rh   -0.00100   -0.00846   -0.02233
 32 Rh    0.00398   -0.06428    0.27155
 33 O    -1.04717    0.00501    0.02278
 34 O     1.04922    0.00702    0.02729
 35 O    -0.00477   -0.02143   -0.31975
 36 O     0.00338    0.00405   -0.01344
 37 Rh    0.00712    0.10815   -0.00272
 38 Rh    0.00422   -0.00653   -0.00169
 39 O     0.00337   -0.01074   -0.00134
 40 O    -0.00515   -0.00714   -0.00163
 41 O    -0.00700   -0.04929   -0.04368
 42 O     0.01281    0.00642   -0.00802
 43 Rh    0.00263   -0.03772    0.02155
 44 Rh    0.00491    0.16407    0.03893
 45 O     0.28376    0.04019   -0.80462
 46 O    -0.08148   -0.05969   -0.25644
 47 O     0.01913    0.00913   -0.02368
 48 O    -0.00017    0.02732    1.17673
 49 Rh    0.00095   -0.00256   -0.93483
 50 Rh    0.00028    0.00030    1.09928
 51 O    -1.23199   -0.01425   -0.63428
 52 O     1.23167   -0.01421   -0.63412
 53 O    -0.00016    0.00432   -0.69793
 54 O    -0.00062    0.01279    0.66783
 55 Rh    0.00003   -0.00190   -0.02649
 56 Rh    0.00174    0.05761    0.29378
 57 O    -1.05859   -0.01324    0.04142
 58 O     1.06073   -0.01427    0.04588
 59 O    -0.00576    0.05581   -0.29525
 60 O     0.00321   -0.00800   -0.03148
 61 Rh    0.00109   -0.02980   -0.00462
 62 Rh    0.00482   -0.02582   -0.00925
 63 O     0.00319    0.01196    0.00284
 64 O    -0.00364    0.01150    0.00523
 65 O    -0.00368    0.01221    0.02737
 66 O     0.00471    0.00081   -0.00161
 67 Rh    0.00689    0.01290    0.04573
 68 Rh   -0.00556    0.01428    0.02538
 69 O    -0.00771   -0.01447   -0.00219
 70 O     0.01664   -0.01889    0.00061
 71 O     0.00067   -0.01741   -0.04199
 72 N     0.13488    0.15067    0.38388
 73 N    -0.31658   -0.59895    0.79292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.388300    2.241921   23.176363    ( 0.0000,  0.0000,  0.0000)
  73 N      3.638161    3.253604   23.570736    ( 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  06:34:32  -3.78   +inf  -455.870986    2      1      
iter:   2  06:38:19  -4.07  -3.23  -456.054851    3      1      
iter:   3  06:42:05  -4.29  -2.45  -455.869000    2      1      
iter:   4  06:45:50  -4.98  -3.93  -455.869972    2      1      
iter:   5  06:49:36  -5.43  -4.09  -455.869347    2      1      
iter:   6  06:53:21  -5.64  -4.15  -455.869551    2      1      
iter:   7  06:57:06  -5.65  -4.39  -455.869805    2      1      
iter:   8  07:00:51  -6.15  -4.41  -455.869300    2      1      
iter:   9  07:04:37  -6.22  -4.10  -455.869867    2      1      
iter:  10  07:08:23  -6.72  -4.51  -455.869843    2      1      
iter:  11  07:12:09  -7.12  -4.79  -455.869683    2      1      
iter:  12  07:15:55  -7.22  -4.76  -455.869808    2      1      
iter:  13  07:19:40  -7.51  -4.88  -455.869769    2      1      

Converged after 13 iterations.

Dipole moment: (-59.375985, -37.804291, 0.109967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.442964
Potential:     -255.032644
External:        +0.000000
XC:            -322.173672
Entropy (-ST):   -1.775502
Local:          +22.781334
--------------------------
Free energy:   -456.757521
Extrapolated:  -455.869769

Fermi level: -6.27276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47924    0.19721
  0   328     -6.25553    0.10156
  0   329     -6.23063    0.08804
  0   330     -6.16041    0.05452

  1   327     -6.40849    0.35347
  1   328     -6.33615    0.29039
  1   329     -6.29802    0.25014
  1   330     -6.25754    0.20534



Forces in eV/Ang:
  0 O    -0.00020   -0.02267    1.18066
  1 Rh    0.00013   -0.00955   -0.94622
  2 Rh    0.00027   -0.00097    1.09881
  3 O    -1.20279   -0.00009   -0.63153
  4 O     1.20265   -0.00006   -0.63144
  5 O     0.00082   -0.01782   -0.66253
  6 O    -0.00050   -0.01663    0.66706
  7 Rh   -0.00073    0.00868   -0.04318
  8 Rh   -0.00069   -0.00458    0.33918
  9 O    -1.00584    0.00709    0.03787
 10 O     1.00754    0.00583    0.04178
 11 O    -0.00593   -0.03090   -0.27256
 12 O     0.00433   -0.02254    0.00626
 13 Rh   -0.00121   -0.03004   -0.00127
 14 Rh    0.00536    0.02222    0.00195
 15 O     0.01385    0.00418    0.00782
 16 O    -0.01177    0.00356    0.00355
 17 O    -0.00866   -0.08940   -0.02934
 18 O     0.00472    0.00127    0.00555
 19 Rh    0.00356    0.01745    0.07740
 20 Rh    0.00478    0.05138   -0.39059
 21 O    -0.10372    0.16335    0.10705
 22 O     0.11592    0.16067    0.11914
 23 O    -0.00216   -0.00983   -0.05103
 24 O    -0.00044   -0.00404    1.19945
 25 Rh    0.00028    0.01020   -0.93215
 26 Rh    0.00022    0.00050    1.08688
 27 O    -1.23173    0.01415   -0.63531
 28 O     1.23159    0.01413   -0.63521
 29 O    -0.00140    0.01709   -0.68962
 30 O    -0.00015    0.00482    0.74865
 31 Rh   -0.00102   -0.00878   -0.02158
 32 Rh    0.00397   -0.06392    0.27239
 33 O    -1.04720    0.00493    0.02265
 34 O     1.04925    0.00692    0.02716
 35 O    -0.00479   -0.02121   -0.31988
 36 O     0.00323    0.00433   -0.01432
 37 Rh    0.00788    0.10862   -0.00302
 38 Rh    0.00425   -0.00620   -0.00216
 39 O     0.00350   -0.01097   -0.00126
 40 O    -0.00523   -0.00721   -0.00162
 41 O    -0.00702   -0.04953   -0.04394
 42 O     0.01269    0.00637   -0.00776
 43 Rh    0.00247   -0.03735    0.02209
 44 Rh    0.00587    0.16457    0.03971
 45 O     0.27808    0.03208   -0.79256
 46 O    -0.08082   -0.06175   -0.25742
 47 O     0.01954    0.00958   -0.02390
 48 O    -0.00017    0.02741    1.17704
 49 Rh    0.00094   -0.00206   -0.93482
 50 Rh    0.00028    0.00047    1.09898
 51 O    -1.23198   -0.01406   -0.63439
 52 O     1.23166   -0.01402   -0.63424
 53 O    -0.00014    0.00436   -0.69842
 54 O    -0.00062    0.01290    0.66783
 55 Rh    0.00000   -0.00120   -0.02571
 56 Rh    0.00171    0.05811    0.29452
 57 O    -1.05854   -0.01300    0.04132
 58 O     1.06071   -0.01403    0.04574
 59 O    -0.00577    0.05604   -0.29544
 60 O     0.00314   -0.00732   -0.03202
 61 Rh    0.00109   -0.02914   -0.00481
 62 Rh    0.00484   -0.02544   -0.00978
 63 O     0.00332    0.01226    0.00270
 64 O    -0.00377    0.01179    0.00511
 65 O    -0.00376    0.01255    0.02787
 66 O     0.00460    0.00114   -0.00130
 67 Rh    0.00684    0.01328    0.04609
 68 Rh   -0.00546    0.01366    0.02600
 69 O    -0.00782   -0.01424   -0.00185
 70 O     0.01679   -0.01868    0.00106
 71 O     0.00081   -0.01746   -0.04218
 72 N     0.19205    0.16865    0.34616
 73 N    -0.31511   -0.60277    0.78481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.382008    2.243181   23.181962    ( 0.0000,  0.0000,  0.0000)
  73 N      3.637198    3.255630   23.571304    ( 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  07:59:18  -3.79   +inf  -455.869546    2      1      
iter:   2  08:03:06  -4.50  -3.69  -455.889568    2      1      
iter:   3  08:06:55  -4.83  -2.99  -455.869788    2      1      
iter:   4  08:10:43  -5.30  -3.91  -455.869835    2      1      
iter:   5  08:14:33  -5.56  -4.17  -455.870428    2      1      
iter:   6  08:18:19  -5.70  -4.16  -455.870104    2      1      
iter:   7  08:22:06  -5.72  -4.46  -455.870326    2      1      
iter:   8  08:25:52  -5.96  -4.62  -455.870427    2      1      
iter:   9  08:29:38  -6.48  -4.63  -455.870131    2      1      
iter:  10  08:33:25  -6.80  -4.54  -455.870501    2      1      
iter:  11  08:37:12  -7.17  -4.45  -455.870278    2      1      
iter:  12  08:41:00  -7.33  -5.02  -455.870198    2      1      
iter:  13  08:44:49  -7.68  -5.02  -455.870244    2      1      

Converged after 13 iterations.

Dipole moment: (-59.376345, -37.803651, 0.110239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.398600
Potential:     -255.007215
External:        +0.000000
XC:            -322.155014
Entropy (-ST):   -1.776036
Local:          +22.781404
--------------------------
Free energy:   -456.758262
Extrapolated:  -455.870244

Fermi level: -6.27219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47855    0.19718
  0   328     -6.25481    0.10148
  0   329     -6.23010    0.08807
  0   330     -6.15970    0.05447

  1   327     -6.40786    0.35343
  1   328     -6.33548    0.29029
  1   329     -6.29769    0.25041
  1   330     -6.25684    0.20520



Forces in eV/Ang:
  0 O    -0.00020   -0.02250    1.18040
  1 Rh    0.00011   -0.00931   -0.94529
  2 Rh    0.00026   -0.00072    1.10037
  3 O    -1.20295   -0.00001   -0.63164
  4 O     1.20280    0.00002   -0.63155
  5 O     0.00083   -0.01763   -0.66264
  6 O    -0.00050   -0.01638    0.66763
  7 Rh   -0.00075    0.00886   -0.04355
  8 Rh   -0.00074   -0.00416    0.33900
  9 O    -1.00592    0.00716    0.03805
 10 O     1.00762    0.00591    0.04198
 11 O    -0.00592   -0.03061   -0.27221
 12 O     0.00439   -0.02216    0.00601
 13 Rh   -0.00043   -0.03190   -0.00112
 14 Rh    0.00541    0.02272    0.00237
 15 O     0.01396    0.00432    0.00806
 16 O    -0.01186    0.00356    0.00374
 17 O    -0.00647   -0.08614   -0.02579
 18 O     0.00480    0.00144    0.00491
 19 Rh    0.00388    0.01730    0.07768
 20 Rh   -0.00754    0.04756   -0.39737
 21 O    -0.10533    0.16573    0.10944
 22 O     0.11748    0.16257    0.11954
 23 O    -0.00193   -0.00963   -0.05091
 24 O    -0.00044   -0.00414    1.19924
 25 Rh    0.00026    0.01031   -0.93122
 26 Rh    0.00022    0.00039    1.08853
 27 O    -1.23184    0.01422   -0.63527
 28 O     1.23170    0.01421   -0.63516
 29 O    -0.00139    0.01702   -0.68981
 30 O    -0.00016    0.00466    0.74912
 31 Rh   -0.00104   -0.00852   -0.02190
 32 Rh    0.00398   -0.06415    0.27253
 33 O    -1.04723    0.00505    0.02292
 34 O     1.04928    0.00701    0.02745
 35 O    -0.00481   -0.02133   -0.31954
 36 O     0.00311    0.00440   -0.01512
 37 Rh    0.00854    0.10977   -0.00263
 38 Rh    0.00428   -0.00621   -0.00166
 39 O     0.00357   -0.01105   -0.00098
 40 O    -0.00529   -0.00711   -0.00138
 41 O    -0.00715   -0.05012   -0.04389
 42 O     0.01256    0.00631   -0.00825
 43 Rh    0.00259   -0.03656    0.02324
 44 Rh    0.00682    0.16455    0.04048
 45 O     0.27195    0.02524   -0.77819
 46 O    -0.07953   -0.06337   -0.25766
 47 O     0.01994    0.00986   -0.02377
 48 O    -0.00017    0.02733    1.17666
 49 Rh    0.00093   -0.00241   -0.93391
 50 Rh    0.00028    0.00033    1.10041
 51 O    -1.23213   -0.01421   -0.63443
 52 O     1.23181   -0.01416   -0.63427
 53 O    -0.00013    0.00419   -0.69856
 54 O    -0.00062    0.01278    0.66855
 55 Rh   -0.00002   -0.00166   -0.02597
 56 Rh    0.00170    0.05803    0.29445
 57 O    -1.05854   -0.01316    0.04160
 58 O     1.06072   -0.01418    0.04598
 59 O    -0.00578    0.05586   -0.29505
 60 O     0.00306   -0.00709   -0.03226
 61 Rh    0.00108   -0.02944   -0.00431
 62 Rh    0.00489   -0.02589   -0.00922
 63 O     0.00338    0.01212    0.00288
 64 O    -0.00386    0.01163    0.00534
 65 O    -0.00382    0.01274    0.02797
 66 O     0.00446    0.00108   -0.00185
 67 Rh    0.00681    0.01287    0.04670
 68 Rh   -0.00548    0.01278    0.02636
 69 O    -0.00784   -0.01447   -0.00144
 70 O     0.01690   -0.01882    0.00149
 71 O     0.00094   -0.01783   -0.04182
 72 N     0.17204    0.19314    0.39158
 73 N    -0.33876   -0.61093    0.78289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.374003    2.244492   23.189291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.635653    3.258144   23.571469    ( 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  09:18:57  -3.57   +inf  -455.891922    2      1      
iter:   2  09:22:42  -3.57  -2.95  -456.530154    2      1      
iter:   3  09:26:25  -3.85  -2.13  -455.876690    3      1      
iter:   4  09:30:03  -4.50  -3.39  -455.870738    3      1      
iter:   5  09:33:35  -5.09  -4.12  -455.870654    2      1      
iter:   6  09:37:05  -5.37  -4.08  -455.870249    2      1      
iter:   7  09:40:35  -5.45  -4.06  -455.870551    2      1      
iter:   8  09:44:05  -5.77  -4.25  -455.870435    2      1      
iter:   9  09:47:33  -5.97  -4.44  -455.870952    2      1      
iter:  10  09:51:03  -6.62  -4.38  -455.870695    2      1      
iter:  11  09:54:32  -6.74  -4.64  -455.870789    2      1      
iter:  12  09:57:59  -7.05  -4.85  -455.870728    2      1      
iter:  13  10:01:28  -7.27  -4.96  -455.870615    2      1      
iter:  14  10:04:55  -7.37  -4.68  -455.870649    2      1      
iter:  15  10:08:20  -7.80  -5.08  -455.870654    2      1      

Converged after 15 iterations.

Dipole moment: (-59.376876, -37.802814, 0.111006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.382148
Potential:     -255.007620
External:        +0.000000
XC:            -322.136687
Entropy (-ST):   -1.776769
Local:          +22.779888
--------------------------
Free energy:   -456.759039
Extrapolated:  -455.870654

Fermi level: -6.27159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47776    0.19714
  0   328     -6.25402    0.10138
  0   329     -6.22949    0.08806
  0   330     -6.15907    0.05445

  1   327     -6.40723    0.35341
  1   328     -6.33489    0.29030
  1   329     -6.29749    0.25083
  1   330     -6.25621    0.20516



Forces in eV/Ang:
  0 O    -0.00020   -0.02263    1.18043
  1 Rh    0.00009   -0.00939   -0.94591
  2 Rh    0.00026   -0.00091    1.09971
  3 O    -1.20292   -0.00005   -0.63166
  4 O     1.20278   -0.00003   -0.63156
  5 O     0.00083   -0.01773   -0.66308
  6 O    -0.00048   -0.01653    0.66760
  7 Rh   -0.00078    0.00868   -0.04348
  8 Rh   -0.00081   -0.00457    0.33942
  9 O    -1.00600    0.00709    0.03820
 10 O     1.00770    0.00588    0.04213
 11 O    -0.00588   -0.03081   -0.27256
 12 O     0.00440   -0.02232    0.00578
 13 Rh    0.00063   -0.03467   -0.00180
 14 Rh    0.00544    0.02239    0.00259
 15 O     0.01393    0.00435    0.00847
 16 O    -0.01179    0.00346    0.00412
 17 O    -0.00527   -0.08190   -0.02296
 18 O     0.00508    0.00134    0.00453
 19 Rh    0.00477    0.01655    0.07838
 20 Rh   -0.02142    0.03946   -0.40811
 21 O    -0.10764    0.16838    0.11082
 22 O     0.11937    0.16565    0.11974
 23 O     0.00060   -0.01032   -0.05203
 24 O    -0.00043   -0.00408    1.19921
 25 Rh    0.00025    0.01017   -0.93184
 26 Rh    0.00023    0.00047    1.08781
 27 O    -1.23183    0.01417   -0.63539
 28 O     1.23169    0.01417   -0.63528
 29 O    -0.00137    0.01714   -0.69019
 30 O    -0.00017    0.00474    0.74919
 31 Rh   -0.00107   -0.00872   -0.02183
 32 Rh    0.00397   -0.06400    0.27289
 33 O    -1.04735    0.00503    0.02306
 34 O     1.04939    0.00695    0.02760
 35 O    -0.00483   -0.02126   -0.31988
 36 O     0.00288    0.00457   -0.01604
 37 Rh    0.00942    0.11056   -0.00252
 38 Rh    0.00432   -0.00610   -0.00128
 39 O     0.00366   -0.01130   -0.00045
 40 O    -0.00535   -0.00714   -0.00091
 41 O    -0.00688   -0.05080   -0.04415
 42 O     0.01237    0.00619   -0.00841
 43 Rh    0.00401   -0.03556    0.02353
 44 Rh    0.00725    0.16564    0.03961
 45 O     0.26577    0.01651   -0.76857
 46 O    -0.07926   -0.06647   -0.25863
 47 O     0.02158    0.01087   -0.02433
 48 O    -0.00016    0.02739    1.17678
 49 Rh    0.00092   -0.00217   -0.93447
 50 Rh    0.00029    0.00045    1.09984
 51 O    -1.23211   -0.01412   -0.63451
 52 O     1.23180   -0.01408   -0.63436
 53 O    -0.00011    0.00414   -0.69887
 54 O    -0.00062    0.01287    0.66845
 55 Rh   -0.00005   -0.00129   -0.02595
 56 Rh    0.00166    0.05844    0.29458
 57 O    -1.05856   -0.01308    0.04169
 58 O     1.06077   -0.01409    0.04603
 59 O    -0.00579    0.05600   -0.29547
 60 O     0.00294   -0.00630   -0.03272
 61 Rh    0.00106   -0.02900   -0.00406
 62 Rh    0.00492   -0.02560   -0.00898
 63 O     0.00349    0.01224    0.00301
 64 O    -0.00398    0.01174    0.00547
 65 O    -0.00381    0.01324    0.02869
 66 O     0.00419    0.00132   -0.00199
 67 Rh    0.00707    0.01305    0.04816
 68 Rh   -0.00535    0.01177    0.02670
 69 O    -0.00800   -0.01419   -0.00083
 70 O     0.01699   -0.01865    0.00247
 71 O     0.00136   -0.01813   -0.04206
 72 N     0.23199    0.20489    0.39196
 73 N    -0.34777   -0.60954    0.77518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.365949    2.245813   23.196589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.634125    3.260641   23.571634    ( 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  10:41:40  -3.55   +inf  -455.918994    2      1      
iter:   2  10:45:08  -3.25  -2.77  -457.511167    2      1      
iter:   3  10:48:37  -3.55  -1.93  -455.872834    3      1      
iter:   4  10:52:06  -4.33  -3.69  -455.870829    3      1      
iter:   5  10:55:34  -4.93  -3.76  -455.871264    2      1      
iter:   6  10:59:01  -5.39  -4.07  -455.870428    2      1      
iter:   7  11:02:30  -5.52  -4.03  -455.870276    2      1      
iter:   8  11:05:58  -5.59  -4.25  -455.870500    2      1      
iter:   9  11:09:26  -5.88  -4.37  -455.870586    2      1      
iter:  10  11:12:56  -6.28  -4.53  -455.870765    2      1      
iter:  11  11:16:26  -6.77  -4.44  -455.870217    2      1      
iter:  12  11:19:55  -7.02  -4.25  -455.870663    2      1      
iter:  13  11:23:26  -7.45  -4.78  -455.870534    2      1      

Converged after 13 iterations.

Dipole moment: (-59.377992, -37.801610, 0.111088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.307345
Potential:     -254.960330
External:        +0.000000
XC:            -322.109819
Entropy (-ST):   -1.777320
Local:          +22.780931
--------------------------
Free energy:   -456.759194
Extrapolated:  -455.870534

Fermi level: -6.27170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47773    0.19711
  0   328     -6.25393    0.10127
  0   329     -6.22957    0.08804
  0   330     -6.15913    0.05443

  1   327     -6.40729    0.35337
  1   328     -6.33502    0.29032
  1   329     -6.29796    0.25123
  1   330     -6.25629    0.20513



Forces in eV/Ang:
  0 O    -0.00020   -0.02258    1.18075
  1 Rh    0.00008   -0.00927   -0.94672
  2 Rh    0.00025   -0.00077    1.09837
  3 O    -1.20270   -0.00003   -0.63184
  4 O     1.20257   -0.00001   -0.63173
  5 O     0.00085   -0.01764   -0.66356
  6 O    -0.00046   -0.01643    0.66714
  7 Rh   -0.00081    0.00873   -0.04381
  8 Rh   -0.00087   -0.00438    0.33924
  9 O    -1.00592    0.00708    0.03768
 10 O     1.00763    0.00588    0.04161
 11 O    -0.00589   -0.03070   -0.27324
 12 O     0.00451   -0.02207    0.00555
 13 Rh    0.00145   -0.03670   -0.00351
 14 Rh    0.00550    0.02263    0.00163
 15 O     0.01397    0.00450    0.00835
 16 O    -0.01176    0.00344    0.00380
 17 O    -0.00445   -0.07849   -0.02076
 18 O     0.00487    0.00148    0.00444
 19 Rh    0.00351    0.01664    0.07922
 20 Rh   -0.03078    0.03776   -0.40663
 21 O    -0.10971    0.17350    0.11646
 22 O     0.12211    0.16800    0.12032
 23 O    -0.00502   -0.00928   -0.05078
 24 O    -0.00043   -0.00410    1.19955
 25 Rh    0.00024    0.01023   -0.93269
 26 Rh    0.00023    0.00041    1.08648
 27 O    -1.23161    0.01421   -0.63552
 28 O     1.23147    0.01421   -0.63540
 29 O    -0.00136    0.01713   -0.69072
 30 O    -0.00016    0.00465    0.74867
 31 Rh   -0.00109   -0.00854   -0.02216
 32 Rh    0.00398   -0.06409    0.27301
 33 O    -1.04726    0.00509    0.02257
 34 O     1.04932    0.00698    0.02712
 35 O    -0.00487   -0.02129   -0.32044
 36 O     0.00280    0.00487   -0.01721
 37 Rh    0.01001    0.11136   -0.00377
 38 Rh    0.00441   -0.00587   -0.00230
 39 O     0.00367   -0.01151   -0.00059
 40 O    -0.00527   -0.00716   -0.00125
 41 O    -0.00725   -0.05104   -0.04453
 42 O     0.01238    0.00596   -0.00832
 43 Rh    0.00110   -0.03520    0.02773
 44 Rh    0.00957    0.16370    0.04776
 45 O     0.25592    0.00440   -0.74066
 46 O    -0.07566   -0.06870   -0.25845
 47 O     0.02005    0.01033   -0.02304
 48 O    -0.00016    0.02735    1.17705
 49 Rh    0.00091   -0.00234   -0.93531
 50 Rh    0.00028    0.00036    1.09847
 51 O    -1.23190   -0.01418   -0.63467
 52 O     1.23159   -0.01413   -0.63452
 53 O    -0.00007    0.00402   -0.69934
 54 O    -0.00062    0.01285    0.66806
 55 Rh   -0.00008   -0.00153   -0.02618
 56 Rh    0.00163    0.05847    0.29446
 57 O    -1.05845   -0.01312    0.04127
 58 O     1.06068   -0.01413    0.04558
 59 O    -0.00585    0.05592   -0.29608
 60 O     0.00290   -0.00618   -0.03344
 61 Rh    0.00100   -0.02920   -0.00527
 62 Rh    0.00500   -0.02602   -0.00994
 63 O     0.00345    0.01223    0.00275
 64 O    -0.00395    0.01173    0.00517
 65 O    -0.00400    0.01341    0.02808
 66 O     0.00432    0.00152   -0.00189
 67 Rh    0.00661    0.01277    0.04860
 68 Rh   -0.00551    0.01089    0.02936
 69 O    -0.00812   -0.01454   -0.00083
 70 O     0.01737   -0.01883    0.00201
 71 O     0.00105   -0.01833   -0.04100
 72 N     0.28852    0.24473    0.36978
 73 N    -0.36298   -0.61275    0.75789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.357442    2.247440   23.203840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.632433    3.263144   23.571850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:19  -3.54   +inf  -455.896756    3      1      
iter:   2  11:56:48  -3.53  -2.94  -456.584960    2      1      
iter:   3  12:00:15  -3.78  -2.11  -455.869975    2      1      
iter:   4  12:03:44  -4.51  -3.64  -455.871039    3      1      
iter:   5  12:07:13  -5.04  -3.87  -455.870097    2      1      
iter:   6  12:10:41  -5.44  -4.25  -455.869774    2      1      
iter:   7  12:14:10  -5.41  -3.98  -455.869958    2      1      
iter:   8  12:17:38  -5.48  -4.34  -455.870329    2      1      
iter:   9  12:21:05  -6.11  -4.47  -455.870337    2      1      
iter:  10  12:24:33  -6.54  -4.63  -455.870301    2      1      
iter:  11  12:28:02  -6.76  -4.52  -455.870193    2      1      
iter:  12  12:31:30  -7.25  -4.75  -455.870322    2      1      
iter:  13  12:34:58  -7.25  -4.67  -455.870021    2      1      
iter:  14  12:38:24  -7.73  -4.54  -455.870173    2      1      

Converged after 14 iterations.

Dipole moment: (-59.378551, -37.800570, 0.111753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.284634
Potential:     -254.952729
External:        +0.000000
XC:            -322.092423
Entropy (-ST):   -1.777937
Local:          +22.779313
--------------------------
Free energy:   -456.759142
Extrapolated:  -455.870173

Fermi level: -6.27079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47670    0.19708
  0   328     -6.25283    0.10116
  0   329     -6.22869    0.08806
  0   330     -6.15805    0.05436

  1   327     -6.40630    0.35331
  1   328     -6.33400    0.29020
  1   329     -6.29740    0.25161
  1   330     -6.25522    0.20495



Forces in eV/Ang:
  0 O    -0.00020   -0.02252    1.18069
  1 Rh    0.00006   -0.00903   -0.94569
  2 Rh    0.00025   -0.00061    1.09995
  3 O    -1.20290    0.00000   -0.63175
  4 O     1.20277    0.00002   -0.63164
  5 O     0.00085   -0.01759   -0.66351
  6 O    -0.00045   -0.01639    0.66769
  7 Rh   -0.00084    0.00897   -0.04333
  8 Rh   -0.00093   -0.00412    0.33984
  9 O    -1.00600    0.00709    0.03795
 10 O     1.00771    0.00592    0.04189
 11 O    -0.00586   -0.03057   -0.27270
 12 O     0.00454   -0.02191    0.00536
 13 Rh    0.00245   -0.03865   -0.00317
 14 Rh    0.00553    0.02299    0.00192
 15 O     0.01412    0.00458    0.00866
 16 O    -0.01188    0.00339    0.00407
 17 O    -0.00291   -0.07444   -0.01771
 18 O     0.00507    0.00158    0.00384
 19 Rh    0.00431    0.01627    0.07826
 20 Rh   -0.04472    0.03037   -0.42063
 21 O    -0.11188    0.17626    0.11771
 22 O     0.12400    0.17097    0.12009
 23 O    -0.00323   -0.00961   -0.05262
 24 O    -0.00043   -0.00420    1.19949
 25 Rh    0.00023    0.01022   -0.93166
 26 Rh    0.00024    0.00026    1.08809
 27 O    -1.23181    0.01420   -0.63534
 28 O     1.23167    0.01420   -0.63521
 29 O    -0.00134    0.01712   -0.69071
 30 O    -0.00018    0.00459    0.74924
 31 Rh   -0.00112   -0.00852   -0.02171
 32 Rh    0.00398   -0.06438    0.27371
 33 O    -1.04735    0.00512    0.02283
 34 O     1.04941    0.00697    0.02739
 35 O    -0.00489   -0.02141   -0.31992
 36 O     0.00262    0.00518   -0.01828
 37 Rh    0.01081    0.11212   -0.00275
 38 Rh    0.00445   -0.00607   -0.00191
 39 O     0.00379   -0.01168   -0.00020
 40 O    -0.00536   -0.00712   -0.00091
 41 O    -0.00712   -0.05183   -0.04451
 42 O     0.01220    0.00575   -0.00873
 43 Rh    0.00236   -0.03404    0.02669
 44 Rh    0.01003    0.16447    0.04500
 45 O     0.24991   -0.00386   -0.73046
 46 O    -0.07537   -0.07128   -0.26024
 47 O     0.02141    0.01114   -0.02455
 48 O    -0.00016    0.02738    1.17687
 49 Rh    0.00090   -0.00255   -0.93423
 50 Rh    0.00029    0.00036    1.09997
 51 O    -1.23211   -0.01421   -0.63458
 52 O     1.23181   -0.01416   -0.63443
 53 O    -0.00006    0.00393   -0.69923
 54 O    -0.00062    0.01287    0.66877
 55 Rh   -0.00011   -0.00180   -0.02571
 56 Rh    0.00160    0.05865    0.29489
 57 O    -1.05846   -0.01317    0.04149
 58 O     1.06071   -0.01417    0.04575
 59 O    -0.00585    0.05591   -0.29544
 60 O     0.00282   -0.00588   -0.03399
 61 Rh    0.00096   -0.02941   -0.00443
 62 Rh    0.00504   -0.02611   -0.00958
 63 O     0.00369    0.01221    0.00286
 64 O    -0.00420    0.01170    0.00532
 65 O    -0.00404    0.01385    0.02849
 66 O     0.00408    0.00165   -0.00236
 67 Rh    0.00681    0.01237    0.04821
 68 Rh   -0.00549    0.00994    0.02820
 69 O    -0.00792   -0.01455   -0.00072
 70 O     0.01716   -0.01889    0.00234
 71 O     0.00140   -0.01874   -0.04204
 72 N     0.28889    0.29555    0.36565
 73 N    -0.38841   -0.61529    0.74492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.346928    2.249668   23.211657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.630378    3.265837   23.571977    ( 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  13:11:06  -3.41   +inf  -455.936629    2      1      
iter:   2  13:14:34  -3.08  -2.68  -458.339441    3      1      
iter:   3  13:18:01  -3.38  -1.85  -455.878470    3      1      
iter:   4  13:21:28  -4.08  -3.24  -455.870372    3      1      
iter:   5  13:24:55  -4.73  -3.78  -455.870810    2      1      
iter:   6  13:28:22  -5.19  -4.03  -455.869888    2      1      
iter:   7  13:31:51  -5.35  -4.00  -455.869552    2      1      
iter:   8  13:35:19  -5.50  -4.17  -455.869544    2      1      
iter:   9  13:38:47  -5.65  -4.32  -455.869908    2      1      
iter:  10  13:42:15  -6.26  -4.44  -455.869689    2      1      
iter:  11  13:45:42  -6.60  -4.72  -455.869794    2      1      
iter:  12  13:49:11  -6.99  -4.83  -455.869890    2      1      
iter:  13  13:52:39  -7.34  -4.75  -455.869702    2      1      
iter:  14  13:56:07  -7.51  -4.67  -455.869782    2      1      

Converged after 14 iterations.

Dipole moment: (-59.379653, -37.799526, 0.112827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.269076
Potential:     -254.955066
External:        +0.000000
XC:            -322.073430
Entropy (-ST):   -1.778490
Local:          +22.778883
--------------------------
Free energy:   -456.759027
Extrapolated:  -455.869782

Fermi level: -6.27101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47657    0.19700
  0   328     -6.25285    0.10105
  0   329     -6.22880    0.08800
  0   330     -6.15837    0.05441

  1   327     -6.40642    0.35325
  1   328     -6.33447    0.29046
  1   329     -6.29811    0.25215
  1   330     -6.25557    0.20510



Forces in eV/Ang:
  0 O    -0.00020   -0.02258    1.18052
  1 Rh    0.00004   -0.00917   -0.94911
  2 Rh    0.00024   -0.00064    1.09626
  3 O    -1.20237   -0.00005   -0.63198
  4 O     1.20224   -0.00003   -0.63186
  5 O     0.00088   -0.01759   -0.66328
  6 O    -0.00043   -0.01643    0.66507
  7 Rh   -0.00088    0.00870   -0.04613
  8 Rh   -0.00101   -0.00423    0.33744
  9 O    -1.00581    0.00702    0.03674
 10 O     1.00752    0.00587    0.04069
 11 O    -0.00586   -0.03062   -0.27423
 12 O     0.00452   -0.02179    0.00498
 13 Rh    0.00358   -0.04158   -0.00483
 14 Rh    0.00558    0.02296    0.00079
 15 O     0.01380    0.00465    0.00849
 16 O    -0.01151    0.00329    0.00371
 17 O    -0.00144   -0.07111   -0.01483
 18 O     0.00497    0.00152    0.00497
 19 Rh    0.00373    0.01602    0.07895
 20 Rh   -0.05833    0.02629   -0.42658
 21 O    -0.11386    0.18100    0.12243
 22 O     0.12636    0.17400    0.12062
 23 O    -0.00611   -0.00924   -0.05224
 24 O    -0.00043   -0.00409    1.19935
 25 Rh    0.00022    0.01033   -0.93512
 26 Rh    0.00024    0.00040    1.08445
 27 O    -1.23130    0.01422   -0.63557
 28 O     1.23115    0.01423   -0.63544
 29 O    -0.00131    0.01722   -0.69040
 30 O    -0.00018    0.00468    0.74655
 31 Rh   -0.00115   -0.00839   -0.02450
 32 Rh    0.00398   -0.06419    0.27143
 33 O    -1.04718    0.00515    0.02166
 34 O     1.04924    0.00697    0.02623
 35 O    -0.00492   -0.02131   -0.32143
 36 O     0.00237    0.00503   -0.01900
 37 Rh    0.01165    0.11358   -0.00371
 38 Rh    0.00454   -0.00572   -0.00299
 39 O     0.00351   -0.01192   -0.00034
 40 O    -0.00502   -0.00714   -0.00126
 41 O    -0.00705   -0.05225   -0.04608
 42 O     0.01203    0.00573   -0.00746
 43 Rh    0.00081   -0.03331    0.02929
 44 Rh    0.01199    0.16447    0.04979
 45 O     0.24141   -0.01562   -0.70823
 46 O    -0.07381   -0.07373   -0.26243
 47 O     0.02110    0.01124   -0.02403
 48 O    -0.00016    0.02733    1.17680
 49 Rh    0.00089   -0.00252   -0.93769
 50 Rh    0.00029    0.00025    1.09634
 51 O    -1.23159   -0.01418   -0.63478
 52 O     1.23129   -0.01413   -0.63463
 53 O    -0.00001    0.00379   -0.69891
 54 O    -0.00062    0.01283    0.66602
 55 Rh   -0.00014   -0.00169   -0.02848
 56 Rh    0.00155    0.05872    0.29234
 57 O    -1.05821   -0.01312    0.04032
 58 O     1.06049   -0.01412    0.04454
 59 O    -0.00590    0.05586   -0.29698
 60 O     0.00263   -0.00512   -0.03424
 61 Rh    0.00095   -0.02923   -0.00532
 62 Rh    0.00512   -0.02637   -0.01068
 63 O     0.00340    0.01229    0.00241
 64 O    -0.00391    0.01177    0.00474
 65 O    -0.00400    0.01421    0.02735
 66 O     0.00399    0.00181   -0.00113
 67 Rh    0.00650    0.01218    0.04845
 68 Rh   -0.00546    0.00842    0.03074
 69 O    -0.00762   -0.01461   -0.00120
 70 O     0.01698   -0.01885    0.00174
 71 O     0.00136   -0.01896   -0.04156
 72 N     0.32199    0.32544    0.36255
 73 N    -0.41025   -0.61228    0.73458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.335168    2.252214   23.219680    ( 0.0000,  0.0000,  0.0000)
  73 N      3.628177    3.268548   23.572072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:22  -3.33   +inf  -455.924254    3      1      
iter:   2  14:39:02  -3.07  -2.68  -458.091691    3      1      
iter:   3  14:42:40  -3.35  -1.88  -455.869317    3      1      
iter:   4  14:46:18  -3.97  -3.13  -455.874081    3      1      
iter:   5  14:49:55  -4.51  -3.45  -455.868698    3      1      
iter:   6  14:53:31  -5.09  -3.68  -455.868716    2      1      
iter:   7  14:57:08  -5.37  -4.18  -455.868516    2      1      
iter:   8  15:00:47  -5.64  -4.17  -455.868612    2      1      
iter:   9  15:04:26  -5.70  -4.29  -455.868778    2      1      
iter:  10  15:08:04  -6.22  -4.30  -455.868457    2      1      
iter:  11  15:11:42  -6.38  -4.54  -455.868850    2      1      
iter:  12  15:15:19  -6.68  -4.32  -455.868525    2      1      
iter:  13  15:18:56  -7.21  -4.82  -455.868522    2      1      
iter:  14  15:22:33  -7.31  -4.68  -455.868501    2      1      
iter:  15  15:26:00  -7.45  -4.81  -455.868438    2      1      

Converged after 15 iterations.

Dipole moment: (-59.380565, -37.798608, 0.113124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.253361
Potential:     -254.954142
External:        +0.000000
XC:            -322.055261
Entropy (-ST):   -1.779205
Local:          +22.777206
--------------------------
Free energy:   -456.758041
Extrapolated:  -455.868438

Fermi level: -6.27012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47564    0.19699
  0   328     -6.25173    0.10092
  0   329     -6.22798    0.08804
  0   330     -6.15730    0.05433

  1   327     -6.40547    0.35320
  1   328     -6.33340    0.29027
  1   329     -6.29754    0.25250
  1   330     -6.25448    0.20488



Forces in eV/Ang:
  0 O    -0.00019   -0.02278    1.17995
  1 Rh    0.00002   -0.00952   -0.94663
  2 Rh    0.00023   -0.00113    1.09873
  3 O    -1.20302   -0.00011   -0.63161
  4 O     1.20289   -0.00011   -0.63149
  5 O     0.00087   -0.01776   -0.66337
  6 O    -0.00041   -0.01662    0.66736
  7 Rh   -0.00091    0.00826   -0.04364
  8 Rh   -0.00108   -0.00508    0.34003
  9 O    -1.00596    0.00693    0.03745
 10 O     1.00768    0.00582    0.04140
 11 O    -0.00582   -0.03093   -0.27246
 12 O     0.00465   -0.02203    0.00576
 13 Rh    0.00480   -0.04417   -0.00387
 14 Rh    0.00560    0.02229    0.00154
 15 O     0.01401    0.00468    0.00903
 16 O    -0.01169    0.00314    0.00420
 17 O     0.00010   -0.06750   -0.01200
 18 O     0.00521    0.00139    0.00474
 19 Rh    0.00442    0.01533    0.07923
 20 Rh   -0.07512    0.01913   -0.44160
 21 O    -0.11654    0.18429    0.12526
 22 O     0.12887    0.17709    0.12090
 23 O    -0.00516   -0.00958   -0.05337
 24 O    -0.00042   -0.00395    1.19868
 25 Rh    0.00021    0.01011   -0.93263
 26 Rh    0.00025    0.00070    1.08679
 27 O    -1.23193    0.01416   -0.63546
 28 O     1.23179    0.01417   -0.63531
 29 O    -0.00130    0.01738   -0.69059
 30 O    -0.00019    0.00481    0.74894
 31 Rh   -0.00118   -0.00873   -0.02197
 32 Rh    0.00399   -0.06375    0.27402
 33 O    -1.04733    0.00515    0.02228
 34 O     1.04939    0.00692    0.02686
 35 O    -0.00495   -0.02116   -0.31965
 36 O     0.00217    0.00556   -0.01930
 37 Rh    0.01259    0.11404   -0.00174
 38 Rh    0.00459   -0.00537   -0.00206
 39 O     0.00392   -0.01216    0.00023
 40 O    -0.00537   -0.00715   -0.00079
 41 O    -0.00706   -0.05300   -0.04518
 42 O     0.01183    0.00564   -0.00761
 43 Rh    0.00169   -0.03255    0.02970
 44 Rh    0.01282    0.16536    0.04981
 45 O     0.23408   -0.02561   -0.69342
 46 O    -0.07366   -0.07602   -0.26509
 47 O     0.02241    0.01198   -0.02450
 48 O    -0.00016    0.02738    1.17647
 49 Rh    0.00088   -0.00192   -0.93514
 50 Rh    0.00029    0.00043    1.09898
 51 O    -1.23225   -0.01404   -0.63451
 52 O     1.23195   -0.01399   -0.63436
 53 O     0.00001    0.00379   -0.69903
 54 O    -0.00062    0.01289    0.66807
 55 Rh   -0.00018   -0.00092   -0.02600
 56 Rh    0.00151    0.05924    0.29460
 57 O    -1.05828   -0.01302    0.04089
 58 O     1.06060   -0.01401    0.04506
 59 O    -0.00591    0.05603   -0.29533
 60 O     0.00260   -0.00475   -0.03394
 61 Rh    0.00090   -0.02835   -0.00352
 62 Rh    0.00517   -0.02599   -0.00991
 63 O     0.00378    0.01244    0.00261
 64 O    -0.00429    0.01192    0.00501
 65 O    -0.00415    0.01485    0.02885
 66 O     0.00377    0.00207   -0.00124
 67 Rh    0.00661    0.01255    0.04910
 68 Rh   -0.00544    0.00755    0.03081
 69 O    -0.00794   -0.01436   -0.00053
 70 O     0.01731   -0.01866    0.00258
 71 O     0.00167   -0.01923   -0.04186
 72 N     0.36219    0.32021    0.32916
 73 N    -0.43069   -0.63051    0.73150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.322415    2.254631   23.227218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.625858    3.270673   23.572240    ( 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  15:59:25  -3.33   +inf  -455.875543    3      1      
iter:   2  16:03:05  -3.92  -3.30  -455.931608    3      1      
iter:   3  16:06:44  -4.22  -2.59  -455.871835    3      1      
iter:   4  16:10:20  -4.66  -3.24  -455.866877    3      1      
iter:   5  16:13:59  -5.12  -3.93  -455.866529    2      1      
iter:   6  16:17:35  -5.19  -4.07  -455.866629    2      1      
iter:   7  16:21:11  -5.22  -4.24  -455.866796    2      1      
iter:   8  16:24:47  -5.50  -4.45  -455.866819    2      1      
iter:   9  16:28:23  -5.92  -4.62  -455.867256    2      1      
iter:  10  16:32:01  -6.52  -4.24  -455.866702    2      1      
iter:  11  16:35:40  -6.81  -4.52  -455.866909    2      1      
iter:  12  16:39:18  -7.03  -4.58  -455.866936    2      1      
iter:  13  16:42:57  -7.26  -4.67  -455.866745    2      1      
iter:  14  16:46:38  -7.35  -4.86  -455.866739    2      1      
iter:  15  16:50:17  -7.56  -4.91  -455.866803    2      1      

Converged after 15 iterations.

Dipole moment: (-59.381471, -37.797327, 0.113717) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.224741
Potential:     -254.942334
External:        +0.000000
XC:            -322.035338
Entropy (-ST):   -1.779832
Local:          +22.776044
--------------------------
Free energy:   -456.756719
Extrapolated:  -455.866803

Fermi level: -6.26950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47485    0.19696
  0   328     -6.25090    0.10081
  0   329     -6.22738    0.08805
  0   330     -6.15654    0.05427

  1   327     -6.40474    0.35312
  1   328     -6.33273    0.29023
  1   329     -6.29728    0.25289
  1   330     -6.25372    0.20473



Forces in eV/Ang:
  0 O    -0.00019   -0.02262    1.18043
  1 Rh   -0.00001   -0.00930   -0.94670
  2 Rh    0.00023   -0.00071    1.09918
  3 O    -1.20277   -0.00005   -0.63178
  4 O     1.20264   -0.00004   -0.63165
  5 O     0.00088   -0.01755   -0.66317
  6 O    -0.00040   -0.01642    0.66708
  7 Rh   -0.00095    0.00866   -0.04390
  8 Rh   -0.00114   -0.00429    0.33987
  9 O    -1.00598    0.00699    0.03765
 10 O     1.00771    0.00590    0.04161
 11 O    -0.00580   -0.03054   -0.27253
 12 O     0.00465   -0.02156    0.00525
 13 Rh    0.00605   -0.04542   -0.00439
 14 Rh    0.00567    0.02328    0.00139
 15 O     0.01411    0.00495    0.00932
 16 O    -0.01175    0.00323    0.00439
 17 O     0.00231   -0.06398   -0.00932
 18 O     0.00550    0.00178    0.00415
 19 Rh    0.00536    0.01553    0.07837
 20 Rh   -0.09373    0.01332   -0.45862
 21 O    -0.11860    0.18767    0.12768
 22 O     0.13081    0.18029    0.12048
 23 O    -0.00464   -0.00924   -0.05495
 24 O    -0.00042   -0.00397    1.19935
 25 Rh    0.00019    0.01041   -0.93267
 26 Rh    0.00026    0.00055    1.08735
 27 O    -1.23167    0.01425   -0.63541
 28 O     1.23152    0.01426   -0.63526
 29 O    -0.00128    0.01731   -0.69055
 30 O    -0.00020    0.00473    0.74841
 31 Rh   -0.00121   -0.00836   -0.02215
 32 Rh    0.00401   -0.06418    0.27401
 33 O    -1.04732    0.00527    0.02257
 34 O     1.04938    0.00700    0.02716
 35 O    -0.00498   -0.02140   -0.31970
 36 O     0.00195    0.00582   -0.02077
 37 Rh    0.01352    0.11487   -0.00143
 38 Rh    0.00464   -0.00587   -0.00237
 39 O     0.00386   -0.01240    0.00068
 40 O    -0.00528   -0.00711   -0.00044
 41 O    -0.00696   -0.05401   -0.04517
 42 O     0.01165    0.00508   -0.00797
 43 Rh    0.00284   -0.03142    0.02988
 44 Rh    0.01363    0.16532    0.04872
 45 O     0.22653   -0.03500   -0.67667
 46 O    -0.07375   -0.07746   -0.26878
 47 O     0.02351    0.01223   -0.02583
 48 O    -0.00015    0.02724    1.17688
 49 Rh    0.00087   -0.00244   -0.93526
 50 Rh    0.00029    0.00017    1.09926
 51 O    -1.23199   -0.01420   -0.63456
 52 O     1.23169   -0.01415   -0.63442
 53 O     0.00003    0.00360   -0.69901
 54 O    -0.00062    0.01276    0.66782
 55 Rh   -0.00022   -0.00171   -0.02629
 56 Rh    0.00147    0.05901    0.29423
 57 O    -1.05823   -0.01318    0.04110
 58 O     1.06057   -0.01416    0.04521
 59 O    -0.00594    0.05587   -0.29536
 60 O     0.00247   -0.00474   -0.03492
 61 Rh    0.00085   -0.02913   -0.00394
 62 Rh    0.00523   -0.02644   -0.01031
 63 O     0.00383    0.01231    0.00263
 64 O    -0.00436    0.01176    0.00504
 65 O    -0.00417    0.01534    0.02845
 66 O     0.00353    0.00225   -0.00173
 67 Rh    0.00681    0.01155    0.04868
 68 Rh   -0.00561    0.00649    0.03035
 69 O    -0.00758   -0.01458   -0.00065
 70 O     0.01701   -0.01899    0.00248
 71 O     0.00206   -0.01967   -0.04278
 72 N     0.40182    0.35921    0.34550
 73 N    -0.45272   -0.66749    0.73321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.308410    2.257330   23.234944    ( 0.0000,  0.0000,  0.0000)
  73 N      3.623457    3.272394   23.572311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:30:52  -3.27   +inf  -455.871100    2      1      
iter:   2  17:34:31  -3.90  -3.35  -455.937860    3      1      
iter:   3  17:38:10  -4.27  -2.57  -455.864727    2      1      
iter:   4  17:41:48  -4.72  -3.68  -455.865259    3      1      
iter:   5  17:45:28  -5.09  -3.91  -455.864734    2      1      
iter:   6  17:49:04  -5.12  -4.16  -455.864891    2      1      
iter:   7  17:52:39  -5.16  -4.33  -455.865018    2      1      
iter:   8  17:56:13  -5.61  -4.36  -455.864219    2      1      
iter:   9  17:59:47  -5.88  -3.93  -455.865231    2      1      
iter:  10  18:03:26  -6.37  -4.28  -455.865052    2      1      
iter:  11  18:07:04  -6.77  -4.60  -455.864943    2      1      
iter:  12  18:10:40  -6.97  -4.45  -455.865025    2      1      
iter:  13  18:14:08  -7.15  -4.78  -455.864951    2      1      
iter:  14  18:17:48  -7.24  -4.94  -455.864710    2      1      
iter:  15  18:21:29  -7.53  -4.50  -455.865131    2      1      

Converged after 15 iterations.

Dipole moment: (-59.383127, -37.796059, 0.114849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.230467
Potential:     -254.958872
External:        +0.000000
XC:            -322.021552
Entropy (-ST):   -1.780010
Local:          +22.774831
--------------------------
Free energy:   -456.755136
Extrapolated:  -455.865131

Fermi level: -6.26900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47424    0.19693
  0   328     -6.25019    0.10069
  0   329     -6.22681    0.08802
  0   330     -6.15598    0.05425

  1   327     -6.40408    0.35301
  1   328     -6.33226    0.29026
  1   329     -6.29713    0.25328
  1   330     -6.25317    0.20467



Forces in eV/Ang:
  0 O    -0.00019   -0.02264    1.18063
  1 Rh   -0.00003   -0.00895   -0.94774
  2 Rh    0.00022   -0.00069    1.09798
  3 O    -1.20252    0.00000   -0.63156
  4 O     1.20239   -0.00000   -0.63142
  5 O     0.00090   -0.01762   -0.66272
  6 O    -0.00036   -0.01649    0.66561
  7 Rh   -0.00099    0.00878   -0.04522
  8 Rh   -0.00123   -0.00437    0.33854
  9 O    -1.00550    0.00691    0.03719
 10 O     1.00723    0.00585    0.04115
 11 O    -0.00577   -0.03070   -0.27380
 12 O     0.00468   -0.02150    0.00403
 13 Rh    0.00721   -0.04756   -0.00672
 14 Rh    0.00583    0.02305   -0.00064
 15 O     0.01408    0.00501    0.00858
 16 O    -0.01160    0.00307    0.00343
 17 O     0.00250   -0.06150   -0.00921
 18 O     0.00536    0.00170    0.00429
 19 Rh    0.00470    0.01506    0.07523
 20 Rh   -0.10726    0.00947   -0.46837
 21 O    -0.12057    0.19303    0.13209
 22 O     0.13337    0.18324    0.11938
 23 O    -0.00972   -0.00876   -0.05554
 24 O    -0.00042   -0.00410    1.19936
 25 Rh    0.00018    0.01012   -0.93377
 26 Rh    0.00026    0.00035    1.08608
 27 O    -1.23145    0.01415   -0.63518
 28 O     1.23131    0.01417   -0.63501
 29 O    -0.00125    0.01729   -0.69003
 30 O    -0.00021    0.00459    0.74721
 31 Rh   -0.00124   -0.00855   -0.02358
 32 Rh    0.00403   -0.06440    0.27313
 33 O    -1.04693    0.00522    0.02206
 34 O     1.04899    0.00690    0.02667
 35 O    -0.00503   -0.02137   -0.32078
 36 O     0.00175    0.00600   -0.02273
 37 Rh    0.01426    0.11543   -0.00299
 38 Rh    0.00482   -0.00550   -0.00451
 39 O     0.00379   -0.01273   -0.00009
 40 O    -0.00506   -0.00719   -0.00149
 41 O    -0.00707   -0.05423   -0.04770
 42 O     0.01158    0.00466   -0.00739
 43 Rh    0.00087   -0.03075    0.02838
 44 Rh    0.01565    0.16525    0.04999
 45 O     0.21770   -0.04803   -0.65397
 46 O    -0.07282   -0.07897   -0.27453
 47 O     0.02287    0.01228   -0.02621
 48 O    -0.00015    0.02738    1.17688
 49 Rh    0.00086   -0.00248   -0.93626
 50 Rh    0.00029    0.00035    1.09798
 51 O    -1.23178   -0.01415   -0.63444
 52 O     1.23149   -0.01410   -0.63429
 53 O     0.00009    0.00365   -0.69833
 54 O    -0.00062    0.01297    0.66669
 55 Rh   -0.00025   -0.00163   -0.02741
 56 Rh    0.00142    0.05943    0.29320
 57 O    -1.05773   -0.01306    0.04067
 58 O     1.06011   -0.01402    0.04474
 59 O    -0.00600    0.05602   -0.29632
 60 O     0.00237   -0.00442   -0.03647
 61 Rh    0.00072   -0.02866   -0.00579
 62 Rh    0.00538   -0.02653   -0.01239
 63 O     0.00376    0.01250    0.00160
 64 O    -0.00427    0.01196    0.00395
 65 O    -0.00436    0.01579    0.02627
 66 O     0.00356    0.00280   -0.00121
 67 Rh    0.00654    0.01165    0.04476
 68 Rh   -0.00590    0.00525    0.03003
 69 O    -0.00699   -0.01442   -0.00245
 70 O     0.01661   -0.01870    0.00015
 71 O     0.00192   -0.01986   -0.04331
 72 N     0.42210    0.35421    0.31975
 73 N    -0.42622   -0.68384    0.73490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.292243    2.260080   23.242410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.621785    3.273291   23.572501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:02:19  -3.17   +inf  -455.984335    2      1      
iter:   2  19:06:00  -2.65  -2.46  -462.234377    3      1      
iter:   3  19:09:41  -3.00  -1.67  -455.948213    3      1      
iter:   4  19:13:22  -3.48  -2.68  -455.867650    3      1      
iter:   5  19:17:03  -4.10  -3.38  -455.864039    2      1      
iter:   6  19:20:43  -4.53  -3.72  -455.862229    2      1      
iter:   7  19:24:23  -4.93  -3.92  -455.861767    2      1      
iter:   8  19:28:04  -5.24  -4.00  -455.861848    2      1      
iter:   9  19:31:45  -5.54  -4.15  -455.861740    2      1      
iter:  10  19:35:25  -5.85  -4.22  -455.862219    2      1      
iter:  11  19:39:09  -6.45  -4.23  -455.861712    2      1      
iter:  12  19:42:49  -6.64  -4.45  -455.862121    2      1      
iter:  13  19:46:29  -7.00  -4.38  -455.861902    2      1      
iter:  14  19:50:07  -7.00  -4.71  -455.861783    2      1      
iter:  15  19:53:49  -7.00  -4.88  -455.861697    2      1      
iter:  16  19:57:30  -7.66  -4.65  -455.861720    2      1      

Converged after 16 iterations.

Dipole moment: (-59.384015, -37.795096, 0.114921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.220424
Potential:     -254.963887
External:        +0.000000
XC:            -321.999588
Entropy (-ST):   -1.781131
Local:          +22.771896
--------------------------
Free energy:   -456.752286
Extrapolated:  -455.861720

Fermi level: -6.26891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47388    0.19687
  0   328     -6.24992    0.10059
  0   329     -6.22678    0.08805
  0   330     -6.15592    0.05426

  1   327     -6.40399    0.35301
  1   328     -6.33223    0.29032
  1   329     -6.29736    0.25362
  1   330     -6.25311    0.20471



Forces in eV/Ang:
  0 O    -0.00018   -0.02258    1.18001
  1 Rh   -0.00006   -0.00871   -0.94780
  2 Rh    0.00021   -0.00060    1.09764
  3 O    -1.20299    0.00004   -0.63169
  4 O     1.20287    0.00003   -0.63154
  5 O     0.00090   -0.01754   -0.66367
  6 O    -0.00036   -0.01638    0.66656
  7 Rh   -0.00103    0.00904   -0.04435
  8 Rh   -0.00130   -0.00423    0.33969
  9 O    -1.00600    0.00690    0.03717
 10 O     1.00774    0.00588    0.04115
 11 O    -0.00574   -0.03054   -0.27286
 12 O     0.00477   -0.02121    0.00543
 13 Rh    0.00876   -0.04967   -0.00447
 14 Rh    0.00579    0.02329    0.00130
 15 O     0.01403    0.00514    0.00931
 16 O    -0.01156    0.00300    0.00411
 17 O     0.00656   -0.05834   -0.00577
 18 O     0.00563    0.00176    0.00474
 19 Rh    0.00593    0.01477    0.07976
 20 Rh   -0.13208    0.00187   -0.48866
 21 O    -0.12264    0.19552    0.13623
 22 O     0.13542    0.18592    0.12113
 23 O    -0.00724   -0.00879   -0.05547
 24 O    -0.00041   -0.00419    1.19869
 25 Rh    0.00016    0.01001   -0.93388
 26 Rh    0.00027    0.00015    1.08568
 27 O    -1.23192    0.01416   -0.63526
 28 O     1.23177    0.01418   -0.63508
 29 O    -0.00124    0.01730   -0.69095
 30 O    -0.00022    0.00449    0.74824
 31 Rh   -0.00127   -0.00871   -0.02267
 32 Rh    0.00405   -0.06475    0.27419
 33 O    -1.04743    0.00529    0.02202
 34 O     1.04949    0.00692    0.02665
 35 O    -0.00505   -0.02155   -0.31981
 36 O     0.00138    0.00573   -0.02191
 37 Rh    0.01547    0.11654    0.00038
 38 Rh    0.00482   -0.00586   -0.00211
 39 O     0.00372   -0.01286    0.00071
 40 O    -0.00500   -0.00704   -0.00072
 41 O    -0.00688   -0.05496   -0.04517
 42 O     0.01112    0.00476   -0.00709
 43 Rh    0.00271   -0.02966    0.03303
 44 Rh    0.01652    0.16661    0.05199
 45 O     0.21014   -0.05625   -0.63567
 46 O    -0.07353   -0.07944   -0.27736
 47 O     0.02455    0.01295   -0.02538
 48 O    -0.00015    0.02739    1.17613
 49 Rh    0.00085   -0.00261   -0.93627
 50 Rh    0.00029    0.00045    1.09759
 51 O    -1.23224   -0.01420   -0.63462
 52 O     1.23195   -0.01414   -0.63447
 53 O     0.00010    0.00353   -0.69917
 54 O    -0.00062    0.01296    0.66781
 55 Rh   -0.00029   -0.00175   -0.02658
 56 Rh    0.00137    0.05974    0.29403
 57 O    -1.05812   -0.01312    0.04064
 58 O     1.06054   -0.01408    0.04465
 59 O    -0.00600    0.05602   -0.29538
 60 O     0.00219   -0.00376   -0.03490
 61 Rh    0.00072   -0.02861   -0.00234
 62 Rh    0.00540   -0.02636   -0.01000
 63 O     0.00394    0.01242    0.00210
 64 O    -0.00444    0.01185    0.00446
 65 O    -0.00433    0.01623    0.02881
 66 O     0.00309    0.00267   -0.00089
 67 Rh    0.00657    0.01127    0.05046
 68 Rh   -0.00569    0.00378    0.03374
 69 O    -0.00792   -0.01445    0.00021
 70 O     0.01756   -0.01868    0.00333
 71 O     0.00232   -0.02036   -0.04186
 72 N     0.43589    0.35770    0.31963
 73 N    -0.48451   -0.72290    0.74245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.274975    2.262693   23.249668    ( 0.0000,  0.0000,  0.0000)
  73 N      3.619492    3.273387   23.572742    ( 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  20:37:49  -3.15   +inf  -455.870615    3      1      
iter:   2  20:41:32  -3.73  -3.09  -455.917286    3      1      
iter:   3  20:45:17  -3.98  -2.71  -455.879420    3      1      
iter:   4  20:49:01  -4.43  -2.78  -455.857892    3      1      
iter:   5  20:52:43  -4.89  -4.04  -455.857640    2      1      
iter:   6  20:56:22  -4.99  -3.99  -455.857837    2      1      
iter:   7  21:00:04  -5.07  -4.26  -455.858154    2      1      
iter:   8  21:03:43  -5.50  -4.09  -455.858240    2      1      
iter:   9  21:07:24  -5.84  -4.16  -455.856972    2      1      
iter:  10  21:11:06  -5.98  -3.91  -455.858323    2      1      
iter:  11  21:14:46  -6.37  -4.16  -455.857930    2      1      
iter:  12  21:18:28  -6.68  -4.63  -455.857947    2      1      
iter:  13  21:22:11  -7.00  -4.67  -455.857910    2      1      
iter:  14  21:25:54  -7.28  -4.65  -455.857886    2      1      
iter:  15  21:29:37  -7.25  -4.67  -455.857465    2      1      
iter:  16  21:33:18  -7.34  -4.41  -455.858049    2      1      
iter:  17  21:36:59  -7.57  -4.46  -455.857796    2      1      

Converged after 17 iterations.

Dipole moment: (-59.386030, -37.794308, 0.115046) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.189623
Potential:     -254.943638
External:        +0.000000
XC:            -321.983224
Entropy (-ST):   -1.781680
Local:          +22.770283
--------------------------
Free energy:   -456.748636
Extrapolated:  -455.857796

Fermi level: -6.26815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47308    0.19686
  0   328     -6.24896    0.10049
  0   329     -6.22614    0.08811
  0   330     -6.15495    0.05418

  1   327     -6.40310    0.35292
  1   328     -6.33133    0.29018
  1   329     -6.29680    0.25384
  1   330     -6.25211    0.20445



Forces in eV/Ang:
  0 O    -0.00019   -0.02275    1.18040
  1 Rh   -0.00009   -0.00940   -0.94617
  2 Rh    0.00020   -0.00097    1.09963
  3 O    -1.20286   -0.00014   -0.63163
  4 O     1.20274   -0.00015   -0.63147
  5 O     0.00089   -0.01772   -0.66345
  6 O    -0.00032   -0.01657    0.66768
  7 Rh   -0.00108    0.00817   -0.04362
  8 Rh   -0.00136   -0.00487    0.34076
  9 O    -1.00591    0.00675    0.03812
 10 O     1.00765    0.00576    0.04209
 11 O    -0.00569   -0.03086   -0.27260
 12 O     0.00486   -0.02133    0.00458
 13 Rh    0.01012   -0.05206   -0.00584
 14 Rh    0.00583    0.02273    0.00084
 15 O     0.01411    0.00510    0.01012
 16 O    -0.01152    0.00276    0.00482
 17 O     0.00596   -0.05631   -0.00581
 18 O     0.00570    0.00165    0.00345
 19 Rh    0.00556    0.01405    0.07996
 20 Rh   -0.14673   -0.00273   -0.50112
 21 O    -0.12506    0.19998    0.14083
 22 O     0.13821    0.18855    0.12061
 23 O    -0.01122   -0.00861   -0.05672
 24 O    -0.00041   -0.00391    1.19921
 25 Rh    0.00015    0.01024   -0.93225
 26 Rh    0.00028    0.00071    1.08779
 27 O    -1.23178    0.01422   -0.63537
 28 O     1.23163    0.01425   -0.63518
 29 O    -0.00121    0.01760   -0.69086
 30 O    -0.00024    0.00478    0.74918
 31 Rh   -0.00131   -0.00844   -0.02196
 32 Rh    0.00410   -0.06388    0.27541
 33 O    -1.04738    0.00539    0.02291
 34 O     1.04944    0.00696    0.02755
 35 O    -0.00510   -0.02108   -0.31954
 36 O     0.00121    0.00653   -0.02378
 37 Rh    0.01639    0.11686    0.00019
 38 Rh    0.00489   -0.00491   -0.00258
 39 O     0.00387   -0.01308    0.00158
 40 O    -0.00501   -0.00699   -0.00003
 41 O    -0.00673   -0.05517   -0.04475
 42 O     0.01104    0.00480   -0.00796
 43 Rh    0.00156   -0.02888    0.03417
 44 Rh    0.01811    0.16639    0.05216
 45 O     0.20120   -0.06805   -0.61496
 46 O    -0.07347   -0.07938   -0.28349
 47 O     0.02476    0.01356   -0.02616
 48 O    -0.00014    0.02730    1.17690
 49 Rh    0.00083   -0.00216   -0.93463
 50 Rh    0.00029    0.00025    1.09990
 51 O    -1.23210   -0.01408   -0.63447
 52 O     1.23182   -0.01403   -0.63433
 53 O     0.00014    0.00341   -0.69907
 54 O    -0.00062    0.01288    0.66846
 55 Rh   -0.00033   -0.00116   -0.02586
 56 Rh    0.00134    0.05957    0.29503
 57 O    -1.05797   -0.01304    0.04153
 58 O     1.06042   -0.01399    0.04548
 59 O    -0.00605    0.05589   -0.29524
 60 O     0.00220   -0.00409   -0.03631
 61 Rh    0.00063   -0.02758   -0.00342
 62 Rh    0.00547   -0.02669   -0.01058
 63 O     0.00403    0.01262    0.00270
 64 O    -0.00452    0.01202    0.00515
 65 O    -0.00451    0.01661    0.02919
 66 O     0.00305    0.00281   -0.00183
 67 Rh    0.00646    0.01155    0.05017
 68 Rh   -0.00584    0.00340    0.03330
 69 O    -0.00754   -0.01414    0.00040
 70 O     0.01728   -0.01838    0.00330
 71 O     0.00236   -0.02090   -0.04276
 72 N     0.59763    0.36531    0.30502
 73 N    -0.46503   -0.75154    0.72863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258136    2.265055   23.257256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.617836    3.272655   23.573852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:12:51  -3.16   +inf  -455.882385    2      1      
iter:   2  22:16:36  -3.41  -2.91  -456.688159    2      1      
iter:   3  22:20:20  -3.69  -2.07  -455.855974    2      1      
iter:   4  22:24:06  -4.38  -3.83  -455.854715    2      1      
iter:   5  22:27:56  -4.81  -3.87  -455.855347    2      1      
iter:   6  22:31:48  -5.05  -3.93  -455.854235    2      1      
iter:   7  22:35:37  -5.06  -3.91  -455.854656    2      1      
iter:   8  22:39:27  -5.25  -4.13  -455.854723    2      1      
iter:   9  22:43:18  -5.65  -4.41  -455.855080    2      1      
iter:  10  22:47:09  -6.20  -4.48  -455.854748    2      1      
iter:  11  22:50:59  -6.67  -4.43  -455.854985    2      1      
iter:  12  22:54:51  -6.91  -4.50  -455.854927    2      1      
iter:  13  22:58:41  -7.06  -4.75  -455.854722    2      1      
iter:  14  23:02:30  -7.24  -4.64  -455.854793    2      1      
iter:  15  23:06:19  -7.63  -4.92  -455.854771    2      1      

Converged after 15 iterations.

Dipole moment: (-59.386788, -37.793669, 0.115730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.219371
Potential:     -254.982897
External:        +0.000000
XC:            -321.968825
Entropy (-ST):   -1.782443
Local:          +22.768802
--------------------------
Free energy:   -456.745992
Extrapolated:  -455.854771

Fermi level: -6.26759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47231    0.19682
  0   328     -6.24823    0.10039
  0   329     -6.22562    0.08814
  0   330     -6.15437    0.05417

  1   327     -6.40247    0.35286
  1   328     -6.33079    0.29021
  1   329     -6.29650    0.25412
  1   330     -6.25152    0.20441



Forces in eV/Ang:
  0 O    -0.00017   -0.02273    1.18030
  1 Rh   -0.00012   -0.00918   -0.94663
  2 Rh    0.00020   -0.00084    1.09943
  3 O    -1.20286   -0.00005   -0.63181
  4 O     1.20275   -0.00007   -0.63164
  5 O     0.00089   -0.01765   -0.66379
  6 O    -0.00033   -0.01651    0.66746
  7 Rh   -0.00112    0.00851   -0.04377
  8 Rh   -0.00143   -0.00464    0.34083
  9 O    -1.00609    0.00680    0.03823
 10 O     1.00783    0.00584    0.04221
 11 O    -0.00567   -0.03072   -0.27262
 12 O     0.00487   -0.02101    0.00441
 13 Rh    0.01153   -0.05401   -0.00558
 14 Rh    0.00583    0.02301    0.00150
 15 O     0.01404    0.00525    0.01071
 16 O    -0.01146    0.00272    0.00539
 17 O     0.01064   -0.05338   -0.00271
 18 O     0.00587    0.00175    0.00343
 19 Rh    0.00679    0.01402    0.08166
 20 Rh   -0.17132   -0.01076   -0.52648
 21 O    -0.12650    0.20249    0.14442
 22 O     0.13990    0.19119    0.12170
 23 O    -0.00950   -0.00836   -0.05738
 24 O    -0.00040   -0.00397    1.19911
 25 Rh    0.00013    0.01019   -0.93272
 26 Rh    0.00029    0.00052    1.08754
 27 O    -1.23177    0.01420   -0.63551
 28 O     1.23162    0.01423   -0.63531
 29 O    -0.00121    0.01755   -0.69121
 30 O    -0.00025    0.00466    0.74903
 31 Rh   -0.00134   -0.00859   -0.02214
 32 Rh    0.00413   -0.06431    0.27541
 33 O    -1.04756    0.00539    0.02307
 34 O     1.04963    0.00692    0.02773
 35 O    -0.00511   -0.02132   -0.31958
 36 O     0.00086    0.00606   -0.02433
 37 Rh    0.01740    0.11782    0.00160
 38 Rh    0.00491   -0.00539   -0.00161
 39 O     0.00372   -0.01327    0.00230
 40 O    -0.00487   -0.00693    0.00067
 41 O    -0.00656   -0.05588   -0.04376
 42 O     0.01056    0.00460   -0.00802
 43 Rh    0.00336   -0.02795    0.03617
 44 Rh    0.01900    0.16762    0.05165
 45 O     0.19321   -0.07587   -0.59418
 46 O    -0.07384   -0.07986   -0.28651
 47 O     0.02597    0.01376   -0.02623
 48 O    -0.00014    0.02733    1.17674
 49 Rh    0.00082   -0.00231   -0.93504
 50 Rh    0.00030    0.00032    1.09952
 51 O    -1.23210   -0.01414   -0.63467
 52 O     1.23182   -0.01409   -0.63453
 53 O     0.00015    0.00335   -0.69943
 54 O    -0.00062    0.01291    0.66834
 55 Rh   -0.00036   -0.00137   -0.02614
 56 Rh    0.00129    0.05990    0.29474
 57 O    -1.05806   -0.01309    0.04158
 58 O     1.06054   -0.01402    0.04548
 59 O    -0.00605    0.05599   -0.29529
 60 O     0.00197   -0.00325   -0.03608
 61 Rh    0.00060   -0.02743   -0.00201
 62 Rh    0.00551   -0.02643   -0.00970
 63 O     0.00411    0.01257    0.00303
 64 O    -0.00459    0.01194    0.00551
 65 O    -0.00444    0.01710    0.02986
 66 O     0.00259    0.00292   -0.00195
 67 Rh    0.00643    0.01108    0.05217
 68 Rh   -0.00569    0.00179    0.03471
 69 O    -0.00782   -0.01413    0.00137
 70 O     0.01760   -0.01833    0.00461
 71 O     0.00270   -0.02114   -0.04256
 72 N     0.53870    0.42666    0.33042
 73 N    -0.53350   -0.74238    0.74376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238516    2.268330   23.264644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.615169    3.271266   23.575425    ( 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  23:44:46  -3.05   +inf  -455.917702    2      1      
iter:   2  23:48:35  -3.06  -2.69  -458.190288    2      1      
iter:   3  23:52:24  -3.37  -1.86  -455.851860    2      1      
iter:   4  23:56:13  -4.15  -3.69  -455.851814    2      1      
iter:   5  00:00:01  -4.66  -3.78  -455.851164    2      1      
iter:   6  00:03:48  -4.95  -3.81  -455.849986    2      1      
iter:   7  00:07:39  -5.12  -3.89  -455.850136    2      1      
iter:   8  00:11:30  -5.14  -4.12  -455.850358    2      1      
iter:   9  00:15:17  -5.46  -4.18  -455.850351    2      1      
iter:  10  00:19:05  -5.85  -4.45  -455.850916    2      1      
iter:  11  00:22:46  -6.44  -4.12  -455.850180    2      1      
iter:  12  00:26:25  -6.79  -4.51  -455.850404    2      1      
iter:  13  00:30:04  -7.04  -4.75  -455.850227    2      1      
iter:  14  00:33:44  -6.99  -4.71  -455.850206    2      1      
iter:  15  00:37:23  -7.31  -4.49  -455.850237    2      1      
iter:  16  00:41:03  -7.67  -4.83  -455.850347    2      1      

Converged after 16 iterations.

Dipole moment: (-59.388561, -37.793116, 0.116905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.272416
Potential:     -255.033655
External:        +0.000000
XC:            -321.965263
Entropy (-ST):   -1.782771
Local:          +22.767539
--------------------------
Free energy:   -456.741732
Extrapolated:  -455.850347

Fermi level: -6.26675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47137    0.19679
  0   328     -6.24720    0.10029
  0   329     -6.22482    0.08815
  0   330     -6.15344    0.05413

  1   327     -6.40149    0.35276
  1   328     -6.32997    0.29022
  1   329     -6.29584    0.25432
  1   330     -6.25060    0.20431



Forces in eV/Ang:
  0 O    -0.00017   -0.02255    1.18013
  1 Rh   -0.00014   -0.00903   -0.94672
  2 Rh    0.00019   -0.00048    1.09896
  3 O    -1.20280   -0.00004   -0.63189
  4 O     1.20269   -0.00006   -0.63172
  5 O     0.00090   -0.01751   -0.66348
  6 O    -0.00030   -0.01633    0.66721
  7 Rh   -0.00116    0.00851   -0.04424
  8 Rh   -0.00150   -0.00396    0.34040
  9 O    -1.00586    0.00676    0.03803
 10 O     1.00761    0.00583    0.04201
 11 O    -0.00563   -0.03042   -0.27280
 12 O     0.00490   -0.02050    0.00380
 13 Rh    0.01297   -0.05586   -0.00652
 14 Rh    0.00588    0.02357    0.00036
 15 O     0.01406    0.00540    0.01040
 16 O    -0.01139    0.00266    0.00493
 17 O     0.01205   -0.05177   -0.00199
 18 O     0.00587    0.00196    0.00344
 19 Rh    0.00707    0.01367    0.08008
 20 Rh   -0.19015   -0.01481   -0.54701
 21 O    -0.12838    0.20670    0.14889
 22 O     0.14220    0.19413    0.12143
 23 O    -0.01251   -0.00736   -0.05722
 24 O    -0.00040   -0.00404    1.19915
 25 Rh    0.00011    0.01053   -0.93290
 26 Rh    0.00030    0.00046    1.08724
 27 O    -1.23172    0.01428   -0.63538
 28 O     1.23156    0.01432   -0.63518
 29 O    -0.00119    0.01759   -0.69094
 30 O    -0.00026    0.00457    0.74857
 31 Rh   -0.00138   -0.00798   -0.02267
 32 Rh    0.00417   -0.06444    0.27531
 33 O    -1.04738    0.00554    0.02296
 34 O     1.04944    0.00701    0.02763
 35 O    -0.00515   -0.02133   -0.31966
 36 O     0.00061    0.00612   -0.02555
 37 Rh    0.01830    0.11911    0.00184
 38 Rh    0.00502   -0.00515   -0.00286
 39 O     0.00355   -0.01342    0.00205
 40 O    -0.00459   -0.00684    0.00026
 41 O    -0.00648   -0.05623   -0.04440
 42 O     0.01030    0.00432   -0.00757
 43 Rh    0.00310   -0.02661    0.03605
 44 Rh    0.02050    0.16801    0.05116
 45 O     0.18313   -0.08628   -0.56999
 46 O    -0.07365   -0.07925   -0.29219
 47 O     0.02638    0.01381   -0.02582
 48 O    -0.00014    0.02720    1.17647
 49 Rh    0.00081   -0.00278   -0.93515
 50 Rh    0.00030    0.00002    1.09909
 51 O    -1.23207   -0.01424   -0.63461
 52 O     1.23179   -0.01419   -0.63447
 53 O     0.00019    0.00315   -0.69905
 54 O    -0.00062    0.01283    0.66822
 55 Rh   -0.00039   -0.00198   -0.02650
 56 Rh    0.00124    0.05943    0.29437
 57 O    -1.05779   -0.01319    0.04149
 58 O     1.06032   -0.01411    0.04533
 59 O    -0.00610    0.05571   -0.29532
 60 O     0.00186   -0.00349   -0.03683
 61 Rh    0.00050   -0.02753   -0.00254
 62 Rh    0.00562   -0.02720   -0.01087
 63 O     0.00409    0.01251    0.00253
 64 O    -0.00453    0.01187    0.00502
 65 O    -0.00456    0.01733    0.02835
 66 O     0.00241    0.00299   -0.00166
 67 Rh    0.00627    0.01038    0.05042
 68 Rh   -0.00585    0.00036    0.03538
 69 O    -0.00767   -0.01430    0.00115
 70 O     0.01760   -0.01847    0.00414
 71 O     0.00279   -0.02179   -0.04194
 72 N     0.61891    0.43889    0.31063
 73 N    -0.52851   -0.69601    0.75061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218831    2.271633   23.272039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.612515    3.269835   23.577118    ( 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  01:13:22  -3.06   +inf  -455.849759    2      1      
iter:   2  01:17:04  -3.76  -3.37  -455.907770    2      1      
iter:   3  01:20:46  -4.12  -2.60  -455.845260    2      1      
iter:   4  01:24:27  -4.56  -3.90  -455.845446    2      1      
iter:   5  01:28:09  -4.80  -3.87  -455.844513    2      1      
iter:   6  01:31:51  -4.91  -3.83  -455.845617    2      1      
iter:   7  01:35:35  -5.01  -4.14  -455.845354    2      1      
iter:   8  01:39:16  -5.37  -4.22  -455.844549    2      1      
iter:   9  01:42:58  -5.71  -3.87  -455.845843    2      1      
iter:  10  01:46:38  -6.06  -4.01  -455.845244    2      1      
iter:  11  01:50:18  -6.44  -4.53  -455.845125    2      1      
iter:  12  01:53:59  -6.70  -4.44  -455.845324    2      1      
iter:  13  01:57:39  -7.06  -4.61  -455.845148    2      1      
iter:  14  02:01:18  -7.13  -4.82  -455.844986    2      1      
iter:  15  02:04:59  -7.44  -4.46  -455.845450    2      1      

Converged after 15 iterations.

Dipole moment: (-59.390999, -37.792138, 0.118838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.296391
Potential:     -255.064649
External:        +0.000000
XC:            -321.953753
Entropy (-ST):   -1.782841
Local:          +22.767981
--------------------------
Free energy:   -456.736870
Extrapolated:  -455.845450

Fermi level: -6.26580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47029    0.19676
  0   328     -6.24601    0.10016
  0   329     -6.22382    0.08813
  0   330     -6.15248    0.05413

  1   327     -6.40032    0.35260
  1   328     -6.32913    0.29033
  1   329     -6.29516    0.25462
  1   330     -6.24963    0.20430



Forces in eV/Ang:
  0 O    -0.00018   -0.02279    1.18055
  1 Rh   -0.00016   -0.00897   -0.94865
  2 Rh    0.00018   -0.00089    1.09723
  3 O    -1.20236   -0.00002   -0.63160
  4 O     1.20225   -0.00006   -0.63142
  5 O     0.00093   -0.01779   -0.66291
  6 O    -0.00026   -0.01665    0.66463
  7 Rh   -0.00121    0.00858   -0.04595
  8 Rh   -0.00157   -0.00467    0.33859
  9 O    -1.00538    0.00674    0.03688
 10 O     1.00714    0.00584    0.04085
 11 O    -0.00560   -0.03089   -0.27416
 12 O     0.00489   -0.02059    0.00226
 13 Rh    0.01415   -0.05710   -0.00893
 14 Rh    0.00601    0.02296   -0.00253
 15 O     0.01383    0.00568    0.00932
 16 O    -0.01100    0.00271    0.00353
 17 O     0.01133   -0.05050   -0.00245
 18 O     0.00566    0.00186    0.00399
 19 Rh    0.00577    0.01389    0.07630
 20 Rh   -0.20069   -0.01787   -0.56099
 21 O    -0.13052    0.21275    0.15399
 22 O     0.14525    0.19672    0.11919
 23 O    -0.02212   -0.00719   -0.05927
 24 O    -0.00040   -0.00401    1.19919
 25 Rh    0.00011    0.01000   -0.93489
 26 Rh    0.00031    0.00047    1.08524
 27 O    -1.23129    0.01408   -0.63530
 28 O     1.23113    0.01413   -0.63509
 29 O    -0.00114    0.01763   -0.69051
 30 O    -0.00027    0.00457    0.74627
 31 Rh   -0.00143   -0.00878   -0.02441
 32 Rh    0.00421   -0.06455    0.27391
 33 O    -1.04696    0.00532    0.02170
 34 O     1.04903    0.00674    0.02638
 35 O    -0.00522   -0.02135   -0.32080
 36 O     0.00041    0.00654   -0.02824
 37 Rh    0.01891    0.11854    0.00067
 38 Rh    0.00518   -0.00490   -0.00598
 39 O     0.00330   -0.01404    0.00107
 40 O    -0.00415   -0.00724   -0.00109
 41 O    -0.00679   -0.05667   -0.04725
 42 O     0.01033    0.00367   -0.00660
 43 Rh   -0.00064   -0.02698    0.03306
 44 Rh    0.02327    0.16701    0.04871
 45 O     0.17278   -0.09971   -0.54268
 46 O    -0.07300   -0.07884   -0.30332
 47 O     0.02474    0.01401   -0.02727
 48 O    -0.00014    0.02741    1.17689
 49 Rh    0.00081   -0.00229   -0.93716
 50 Rh    0.00030    0.00042    1.09733
 51 O    -1.23164   -0.01405   -0.63457
 52 O     1.23137   -0.01399   -0.63442
 53 O     0.00028    0.00337   -0.69862
 54 O    -0.00062    0.01313    0.66563
 55 Rh   -0.00044   -0.00128   -0.02817
 56 Rh    0.00118    0.06033    0.29270
 57 O    -1.05729   -0.01294    0.04025
 58 O     1.05985   -0.01384    0.04405
 59 O    -0.00619    0.05617   -0.29657
 60 O     0.00178   -0.00342   -0.03896
 61 Rh    0.00034   -0.02624   -0.00525
 62 Rh    0.00577   -0.02678   -0.01404
 63 O     0.00399    0.01283    0.00109
 64 O    -0.00439    0.01220    0.00347
 65 O    -0.00479    0.01821    0.02555
 66 O     0.00262    0.00373   -0.00073
 67 Rh    0.00580    0.01087    0.04422
 68 Rh   -0.00638    0.00018    0.03372
 69 O    -0.00645   -0.01383   -0.00171
 70 O     0.01665   -0.01783    0.00028
 71 O     0.00243   -0.02169   -0.04358
 72 N     0.73461    0.40172    0.28819
 73 N    -0.49114   -0.69550    0.72129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.199508    2.274351   23.279757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.610107    3.267718   23.579267    ( 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  02:45:12  -3.02   +inf  -456.129160    2      1      
iter:   2  02:48:52  -2.30  -2.29  -469.724272    3      1      
iter:   3  02:52:35  -2.68  -1.52  -456.100385    3      1      
iter:   4  02:56:16  -3.10  -2.43  -455.849061    3      1      
iter:   5  02:59:57  -3.84  -3.29  -455.847017    3      1      
iter:   6  03:03:38  -4.16  -3.39  -455.841212    3      1      
iter:   7  03:07:19  -4.68  -3.76  -455.840854    2      1      
iter:   8  03:11:00  -4.99  -3.97  -455.840363    2      1      
iter:   9  03:14:41  -5.38  -4.02  -455.839624    2      1      
iter:  10  03:18:23  -5.62  -3.90  -455.840535    2      1      
iter:  11  03:22:05  -5.68  -3.88  -455.839882    2      1      
iter:  12  03:25:47  -6.15  -4.35  -455.839935    2      1      
iter:  13  03:29:28  -6.62  -4.37  -455.840057    2      1      
iter:  14  03:33:09  -6.86  -4.46  -455.839760    2      1      
iter:  15  03:36:49  -6.97  -4.64  -455.839797    2      1      
iter:  16  03:40:28  -7.27  -4.80  -455.839824    2      1      
iter:  17  03:44:09  -7.30  -4.76  -455.839477    2      1      
iter:  18  03:47:45  -7.52  -4.37  -455.839659    2      1      

Converged after 18 iterations.

Dipole moment: (-59.391621, -37.792174, 0.118980) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.331453
Potential:     -255.109481
External:        +0.000000
XC:            -321.935171
Entropy (-ST):   -1.784143
Local:          +22.765611
--------------------------
Free energy:   -456.731731
Extrapolated:  -455.839659

Fermi level: -6.26541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46962    0.19670
  0   328     -6.24548    0.10008
  0   329     -6.22356    0.08819
  0   330     -6.15209    0.05413

  1   327     -6.39992    0.35260
  1   328     -6.32878    0.29037
  1   329     -6.29499    0.25485
  1   330     -6.24924    0.20430



Forces in eV/Ang:
  0 O    -0.00016   -0.02264    1.17838
  1 Rh   -0.00018   -0.00912   -0.94804
  2 Rh    0.00018   -0.00069    1.09853
  3 O    -1.20326   -0.00006   -0.63196
  4 O     1.20316   -0.00010   -0.63177
  5 O     0.00091   -0.01760   -0.66395
  6 O    -0.00026   -0.01641    0.66735
  7 Rh   -0.00124    0.00830   -0.04500
  8 Rh   -0.00162   -0.00431    0.33966
  9 O    -1.00586    0.00666    0.03704
 10 O     1.00761    0.00580    0.04102
 11 O    -0.00556   -0.03061   -0.27320
 12 O     0.00498   -0.02009    0.00308
 13 Rh    0.01542   -0.05980   -0.00630
 14 Rh    0.00602    0.02338   -0.00012
 15 O     0.01391    0.00564    0.00980
 16 O    -0.01108    0.00253    0.00404
 17 O     0.01553   -0.04774   -0.00005
 18 O     0.00601    0.00202    0.00400
 19 Rh    0.00804    0.01300    0.08099
 20 Rh   -0.22472   -0.02755   -0.59508
 21 O    -0.13219    0.21380    0.15782
 22 O     0.14689    0.19937    0.12242
 23 O    -0.01737   -0.00682   -0.05835
 24 O    -0.00040   -0.00393    1.19726
 25 Rh    0.00010    0.01038   -0.93428
 26 Rh    0.00032    0.00061    1.08671
 27 O    -1.23218    0.01425   -0.63556
 28 O     1.23201    0.01430   -0.63533
 29 O    -0.00115    0.01776   -0.69150
 30 O    -0.00029    0.00459    0.74885
 31 Rh   -0.00145   -0.00821   -0.02341
 32 Rh    0.00425   -0.06441    0.27500
 33 O    -1.04744    0.00559    0.02190
 34 O     1.04949    0.00697    0.02661
 35 O    -0.00522   -0.02121   -0.31980
 36 O     0.00011    0.00636   -0.02786
 37 Rh    0.01973    0.12045    0.00449
 38 Rh    0.00521   -0.00481   -0.00332
 39 O     0.00331   -0.01391    0.00168
 40 O    -0.00414   -0.00691   -0.00042
 41 O    -0.00657   -0.05746   -0.04512
 42 O     0.00974    0.00377   -0.00663
 43 Rh    0.00325   -0.02512    0.03758
 44 Rh    0.02298    0.16944    0.04859
 45 O     0.16516   -0.10467   -0.52560
 46 O    -0.07394   -0.07866   -0.30348
 47 O     0.02724    0.01468   -0.02513
 48 O    -0.00013    0.02718    1.17479
 49 Rh    0.00080   -0.00253   -0.93650
 50 Rh    0.00030    0.00008    1.09868
 51 O    -1.23255   -0.01418   -0.63477
 52 O     1.23228   -0.01413   -0.63462
 53 O     0.00026    0.00303   -0.69957
 54 O    -0.00062    0.01289    0.66827
 55 Rh   -0.00045   -0.00156   -0.02712
 56 Rh    0.00114    0.05992    0.29354
 57 O    -1.05763   -0.01314    0.04043
 58 O     1.06022   -0.01402    0.04419
 59 O    -0.00617    0.05578   -0.29557
 60 O     0.00169   -0.00318   -0.03780
 61 Rh    0.00029   -0.02613   -0.00158
 62 Rh    0.00581   -0.02722   -0.01143
 63 O     0.00415    0.01267    0.00129
 64 O    -0.00451    0.01200    0.00370
 65 O    -0.00481    0.01855    0.02700
 66 O     0.00203    0.00350   -0.00075
 67 Rh    0.00608    0.01035    0.05102
 68 Rh   -0.00620   -0.00198    0.03727
 69 O    -0.00788   -0.01386    0.00288
 70 O     0.01809   -0.01796    0.00552
 71 O     0.00301   -0.02250   -0.04092
 72 N     0.78827    0.42948    0.31924
 73 N    -0.58118   -0.70489    0.72825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.179933    2.277091   23.287576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.606300    3.265162   23.581524    ( 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  04:11:15  -3.03   +inf  -455.845529    3      1      
iter:   2  04:14:58  -3.58  -3.07  -456.090213    3      1      
iter:   3  04:18:42  -3.83  -2.37  -455.839030    3      1      
iter:   4  04:22:25  -4.31  -2.98  -455.834697    3      1      
iter:   5  04:26:11  -4.74  -4.05  -455.834142    2      1      
iter:   6  04:29:56  -4.84  -3.84  -455.834762    2      1      
iter:   7  04:33:40  -5.02  -4.01  -455.834755    2      1      
iter:   8  04:37:21  -5.49  -3.98  -455.834225    2      1      
iter:   9  04:41:02  -5.70  -4.17  -455.834170    2      1      
iter:  10  04:44:44  -5.99  -4.41  -455.834950    2      1      
iter:  11  04:48:23  -6.22  -4.15  -455.833903    2      1      
iter:  12  04:52:03  -6.84  -4.25  -455.834239    2      1      
iter:  13  04:55:44  -7.03  -4.63  -455.834144    2      1      
iter:  14  04:59:23  -7.19  -4.80  -455.834118    2      1      
iter:  15  05:03:03  -7.35  -4.56  -455.834139    2      1      
iter:  16  05:06:43  -7.57  -4.80  -455.834333    2      1      

Converged after 16 iterations.

Dipole moment: (-59.393859, -37.791252, 0.120157) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.406052
Potential:     -255.180907
External:        +0.000000
XC:            -321.934826
Entropy (-ST):   -1.784336
Local:          +22.767516
--------------------------
Free energy:   -456.726502
Extrapolated:  -455.834333

Fermi level: -6.26395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46820    0.19671
  0   328     -6.24384    0.09998
  0   329     -6.22217    0.08823
  0   330     -6.15045    0.05405

  1   327     -6.39831    0.35248
  1   328     -6.32717    0.29022
  1   329     -6.29364    0.25497
  1   330     -6.24756    0.20405



Forces in eV/Ang:
  0 O    -0.00016   -0.02276    1.18031
  1 Rh   -0.00020   -0.00874   -0.94631
  2 Rh    0.00017   -0.00089    1.09940
  3 O    -1.20283    0.00005   -0.63148
  4 O     1.20272    0.00001   -0.63128
  5 O     0.00091   -0.01773   -0.66311
  6 O    -0.00023   -0.01652    0.66719
  7 Rh   -0.00127    0.00881   -0.04360
  8 Rh   -0.00166   -0.00464    0.34134
  9 O    -1.00560    0.00673    0.03794
 10 O     1.00735    0.00589    0.04189
 11 O    -0.00552   -0.03079   -0.27280
 12 O     0.00497   -0.02008    0.00253
 13 Rh    0.01642   -0.06135   -0.00858
 14 Rh    0.00599    0.02304   -0.00163
 15 O     0.01384    0.00580    0.01057
 16 O    -0.01090    0.00255    0.00478
 17 O     0.01534   -0.04619    0.00111
 18 O     0.00594    0.00200    0.00321
 19 Rh    0.00716    0.01322    0.07913
 20 Rh   -0.23381   -0.03271   -0.61346
 21 O    -0.13440    0.21880    0.16173
 22 O     0.14983    0.20259    0.12122
 23 O    -0.02289   -0.00641   -0.06057
 24 O    -0.00040   -0.00413    1.19888
 25 Rh    0.00009    0.00978   -0.93256
 26 Rh    0.00033    0.00029    1.08734
 27 O    -1.23174    0.01407   -0.63518
 28 O     1.23157    0.01412   -0.63494
 29 O    -0.00112    0.01767   -0.69069
 30 O    -0.00031    0.00440    0.74905
 31 Rh   -0.00149   -0.00907   -0.02206
 32 Rh    0.00431   -0.06504    0.27670
 33 O    -1.04723    0.00544    0.02279
 34 O     1.04929    0.00678    0.02748
 35 O    -0.00527   -0.02149   -0.31930
 36 O    -0.00008    0.00615   -0.02910
 37 Rh    0.02014    0.12044    0.00340
 38 Rh    0.00527   -0.00515   -0.00444
 39 O     0.00328   -0.01418    0.00252
 40 O    -0.00398   -0.00707    0.00036
 41 O    -0.00641   -0.05782   -0.04502
 42 O     0.00965    0.00351   -0.00707
 43 Rh    0.00119   -0.02504    0.03633
 44 Rh    0.02498    0.16895    0.04633
 45 O     0.15472   -0.11567   -0.50260
 46 O    -0.07270   -0.07919   -0.31000
 47 O     0.02699    0.01508   -0.02654
 48 O    -0.00013    0.02749    1.17651
 49 Rh    0.00079   -0.00230   -0.93463
 50 Rh    0.00030    0.00060    1.09941
 51 O    -1.23212   -0.01411   -0.63454
 52 O     1.23185   -0.01406   -0.63440
 53 O     0.00030    0.00322   -0.69874
 54 O    -0.00062    0.01314    0.66834
 55 Rh   -0.00047   -0.00123   -0.02579
 56 Rh    0.00110    0.06096    0.29500
 57 O    -1.05732   -0.01305    0.04120
 58 O     1.05993   -0.01392    0.04492
 59 O    -0.00623    0.05622   -0.29514
 60 O     0.00166   -0.00267   -0.03847
 61 Rh    0.00017   -0.02516   -0.00270
 62 Rh    0.00588   -0.02648   -0.01260
 63 O     0.00447    0.01275    0.00184
 64 O    -0.00477    0.01207    0.00431
 65 O    -0.00487    0.01900    0.02695
 66 O     0.00203    0.00372   -0.00122
 67 Rh    0.00569    0.01037    0.04736
 68 Rh   -0.00611   -0.00239    0.03637
 69 O    -0.00714   -0.01363    0.00093
 70 O     0.01738   -0.01784    0.00339
 71 O     0.00289   -0.02287   -0.04245
 72 N     0.83467    0.40661    0.27557
 73 N    -0.54463   -0.67028    0.69990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.160233    2.279763   23.295213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.602587    3.262162   23.584223    ( 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  05:33:39  -3.02   +inf  -455.838966    3      1      
iter:   2  05:37:19  -3.34  -2.88  -456.693194    2      1      
iter:   3  05:40:59  -3.65  -2.11  -455.838223    3      1      
iter:   4  05:44:41  -4.20  -3.17  -455.829400    3      1      
iter:   5  05:48:21  -4.68  -3.86  -455.828842    2      1      
iter:   6  05:52:02  -4.85  -3.93  -455.828122    2      1      
iter:   7  05:55:43  -4.96  -3.90  -455.829158    2      1      
iter:   8  05:59:22  -5.29  -4.00  -455.828502    2      1      
iter:   9  06:03:03  -5.63  -4.35  -455.828870    2      1      
iter:  10  06:06:44  -5.99  -4.45  -455.828571    2      1      
iter:  11  06:10:21  -6.29  -4.27  -455.828686    2      1      
iter:  12  06:14:03  -6.74  -4.59  -455.828670    2      1      
iter:  13  06:17:44  -6.92  -4.81  -455.828537    2      1      
iter:  14  06:21:24  -7.25  -4.75  -455.828817    2      1      
iter:  15  06:25:06  -7.47  -4.51  -455.828473    2      1      

Converged after 15 iterations.

Dipole moment: (-59.395034, -37.791164, 0.120098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.488231
Potential:     -255.264028
External:        +0.000000
XC:            -321.928328
Entropy (-ST):   -1.785485
Local:          +22.768396
--------------------------
Free energy:   -456.721215
Extrapolated:  -455.828473

Fermi level: -6.26374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46773    0.19665
  0   328     -6.24347    0.09989
  0   329     -6.22208    0.08830
  0   330     -6.15022    0.05405

  1   327     -6.39809    0.35247
  1   328     -6.32701    0.29027
  1   329     -6.29359    0.25514
  1   330     -6.24734    0.20404



Forces in eV/Ang:
  0 O    -0.00015   -0.02268    1.18046
  1 Rh   -0.00023   -0.00877   -0.94679
  2 Rh    0.00017   -0.00069    1.09903
  3 O    -1.20280    0.00001   -0.63190
  4 O     1.20270   -0.00003   -0.63170
  5 O     0.00090   -0.01763   -0.66421
  6 O    -0.00022   -0.01639    0.66765
  7 Rh   -0.00130    0.00879   -0.04301
  8 Rh   -0.00168   -0.00422    0.34208
  9 O    -1.00623    0.00665    0.03819
 10 O     1.00797    0.00584    0.04214
 11 O    -0.00552   -0.03057   -0.27205
 12 O     0.00500   -0.01967    0.00374
 13 Rh    0.01736   -0.06324   -0.00534
 14 Rh    0.00599    0.02349    0.00092
 15 O     0.01383    0.00583    0.01171
 16 O    -0.01086    0.00245    0.00586
 17 O     0.01805   -0.04437    0.00555
 18 O     0.00604    0.00209    0.00324
 19 Rh    0.00788    0.01306    0.08468
 20 Rh   -0.24947   -0.03865   -0.64176
 21 O    -0.13602    0.22125    0.16727
 22 O     0.15204    0.20453    0.12363
 23 O    -0.02549   -0.00588   -0.06050
 24 O    -0.00040   -0.00408    1.19920
 25 Rh    0.00008    0.01006   -0.93307
 26 Rh    0.00034    0.00032    1.08712
 27 O    -1.23171    0.01418   -0.63550
 28 O     1.23153    0.01423   -0.63525
 29 O    -0.00113    0.01776   -0.69189
 30 O    -0.00031    0.00441    0.74936
 31 Rh   -0.00152   -0.00868   -0.02145
 32 Rh    0.00438   -0.06509    0.27746
 33 O    -1.04789    0.00558    0.02307
 34 O     1.04994    0.00689    0.02778
 35 O    -0.00528   -0.02145   -0.31849
 36 O    -0.00024    0.00627   -0.02893
 37 Rh    0.02052    0.12168    0.00777
 38 Rh    0.00531   -0.00511   -0.00164
 39 O     0.00316   -0.01419    0.00378
 40 O    -0.00378   -0.00697    0.00160
 41 O    -0.00634   -0.05839   -0.04031
 42 O     0.00934    0.00357   -0.00699
 43 Rh    0.00140   -0.02399    0.04248
 44 Rh    0.02621    0.16897    0.04840
 45 O     0.14478   -0.12276   -0.47494
 46 O    -0.07201   -0.07839   -0.31359
 47 O     0.02699    0.01547   -0.02590
 48 O    -0.00013    0.02737    1.17671
 49 Rh    0.00078   -0.00254   -0.93511
 50 Rh    0.00030    0.00038    1.09907
 51 O    -1.23207   -0.01419   -0.63487
 52 O     1.23180   -0.01413   -0.63472
 53 O     0.00030    0.00303   -0.69988
 54 O    -0.00062    0.01302    0.66876
 55 Rh   -0.00049   -0.00159   -0.02518
 56 Rh    0.00109    0.06063    0.29552
 57 O    -1.05784   -0.01313    0.04144
 58 O     1.06048   -0.01399    0.04513
 59 O    -0.00625    0.05596   -0.29433
 60 O     0.00160   -0.00283   -0.03754
 61 Rh    0.00007   -0.02497    0.00094
 62 Rh    0.00593   -0.02692   -0.00981
 63 O     0.00452    0.01270    0.00280
 64 O    -0.00475    0.01201    0.00527
 65 O    -0.00489    0.01933    0.03024
 66 O     0.00185    0.00358   -0.00123
 67 Rh    0.00547    0.00979    0.05324
 68 Rh   -0.00616   -0.00341    0.03998
 69 O    -0.00766   -0.01361    0.00372
 70 O     0.01808   -0.01779    0.00608
 71 O     0.00292   -0.02340   -0.04146
 72 N     0.73114    0.43372    0.33047
 73 N    -0.60774   -0.62579    0.73349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.140051    2.282594   23.302773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.597817    3.259359   23.586500    ( 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  06:56:20  -3.00   +inf  -455.944173    3      1      
iter:   2  07:00:01  -2.81  -2.55  -460.370089    2      1      
iter:   3  07:03:43  -3.12  -1.72  -455.826871    3      1      
iter:   4  07:07:23  -3.85  -3.42  -455.825281    3      1      
iter:   5  07:11:02  -4.44  -3.48  -455.825040    3      1      
iter:   6  07:14:43  -4.89  -3.70  -455.823253    2      1      
iter:   7  07:18:23  -5.03  -3.83  -455.822729    2      1      
iter:   8  07:22:03  -5.10  -4.02  -455.822785    2      1      
iter:   9  07:25:43  -5.34  -4.12  -455.822961    2      1      
iter:  10  07:29:22  -5.76  -4.37  -455.823253    2      1      
iter:  11  07:33:03  -6.24  -4.14  -455.821972    2      1      
iter:  12  07:36:44  -6.31  -3.78  -455.822958    2      1      
iter:  13  07:40:26  -6.87  -4.70  -455.822836    2      1      
iter:  14  07:44:06  -6.92  -4.66  -455.822719    2      1      
iter:  15  07:47:48  -7.14  -4.63  -455.822806    2      1      
iter:  16  07:51:31  -7.48  -4.51  -455.822793    2      1      

Converged after 16 iterations.

Dipole moment: (-59.396699, -37.790874, 0.121209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.559972
Potential:     -255.333803
External:        +0.000000
XC:            -321.923065
Entropy (-ST):   -1.785978
Local:          +22.767093
--------------------------
Free energy:   -456.715782
Extrapolated:  -455.822793

Fermi level: -6.26296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46678    0.19661
  0   328     -6.24252    0.09979
  0   329     -6.22134    0.08832
  0   330     -6.14939    0.05403

  1   327     -6.39717    0.35237
  1   328     -6.32627    0.29031
  1   329     -6.29302    0.25538
  1   330     -6.24652    0.20400



Forces in eV/Ang:
  0 O    -0.00014   -0.02261    1.18034
  1 Rh   -0.00023   -0.00891   -0.94712
  2 Rh    0.00016   -0.00049    1.09831
  3 O    -1.20272   -0.00003   -0.63207
  4 O     1.20261   -0.00008   -0.63186
  5 O     0.00090   -0.01758   -0.66414
  6 O    -0.00020   -0.01637    0.66719
  7 Rh   -0.00132    0.00849   -0.04459
  8 Rh   -0.00171   -0.00385    0.34076
  9 O    -1.00592    0.00658    0.03761
 10 O     1.00766    0.00579    0.04155
 11 O    -0.00548   -0.03044   -0.27347
 12 O     0.00496   -0.01932    0.00203
 13 Rh    0.01815   -0.06516   -0.00730
 14 Rh    0.00605    0.02382   -0.00034
 15 O     0.01381    0.00598    0.01141
 16 O    -0.01075    0.00249    0.00549
 17 O     0.01880   -0.04276    0.00523
 18 O     0.00609    0.00211    0.00249
 19 Rh    0.00848    0.01264    0.08342
 20 Rh   -0.25937   -0.04477   -0.66829
 21 O    -0.13790    0.22481    0.17042
 22 O     0.15423    0.20757    0.12361
 23 O    -0.02811   -0.00535   -0.06122
 24 O    -0.00040   -0.00399    1.19929
 25 Rh    0.00008    0.01048   -0.93343
 26 Rh    0.00034    0.00048    1.08657
 27 O    -1.23164    0.01430   -0.63554
 28 O     1.23145    0.01436   -0.63529
 29 O    -0.00111    0.01789   -0.69194
 30 O    -0.00032    0.00445    0.74863
 31 Rh   -0.00154   -0.00807   -0.02305
 32 Rh    0.00443   -0.06490    0.27649
 33 O    -1.04762    0.00571    0.02248
 34 O     1.04968    0.00700    0.02720
 35 O    -0.00531   -0.02130   -0.31986
 36 O    -0.00043    0.00656   -0.03139
 37 Rh    0.02073    0.12279    0.00676
 38 Rh    0.00540   -0.00465   -0.00318
 39 O     0.00301   -0.01433    0.00363
 40 O    -0.00351   -0.00703    0.00140
 41 O    -0.00620   -0.05893   -0.04197
 42 O     0.00909    0.00336   -0.00719
 43 Rh    0.00150   -0.02274    0.04197
 44 Rh    0.02716    0.16938    0.04617
 45 O     0.13567   -0.13087   -0.45604
 46 O    -0.07157   -0.07871   -0.31896
 47 O     0.02764    0.01601   -0.02549
 48 O    -0.00013    0.02721    1.17666
 49 Rh    0.00078   -0.00282   -0.93548
 50 Rh    0.00031    0.00001    1.09843
 51 O    -1.23202   -0.01427   -0.63486
 52 O     1.23174   -0.01422   -0.63471
 53 O     0.00033    0.00284   -0.69989
 54 O    -0.00062    0.01295    0.66820
 55 Rh   -0.00050   -0.00192   -0.02669
 56 Rh    0.00104    0.06015    0.29428
 57 O    -1.05749   -0.01318    0.04086
 58 O     1.06015   -0.01403    0.04453
 59 O    -0.00629    0.05568   -0.29570
 60 O     0.00153   -0.00312   -0.03945
 61 Rh   -0.00007   -0.02467   -0.00091
 62 Rh    0.00604   -0.02764   -0.01130
 63 O     0.00439    0.01266    0.00231
 64 O    -0.00457    0.01196    0.00479
 65 O    -0.00494    0.01979    0.02811
 66 O     0.00171    0.00372   -0.00158
 67 Rh    0.00545    0.00926    0.05194
 68 Rh   -0.00637   -0.00479    0.03978
 69 O    -0.00763   -0.01355    0.00359
 70 O     0.01812   -0.01777    0.00568
 71 O     0.00304   -0.02406   -0.04093
 72 N     0.86574    0.40258    0.31953
 73 N    -0.59355   -0.61171    0.72433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.119979    2.285425   23.311359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.592361    3.255813   23.589917    ( 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  08:19:16  -2.99   +inf  -455.841467    2      1      
iter:   2  08:22:57  -3.43  -2.96  -456.404358    2      1      
iter:   3  08:26:37  -3.73  -2.15  -455.818422    2      1      
iter:   4  08:30:17  -4.33  -3.54  -455.819605    3      1      
iter:   5  08:33:56  -4.74  -3.74  -455.818566    2      1      
iter:   6  08:37:35  -4.89  -4.03  -455.818038    2      1      
iter:   7  08:41:16  -4.91  -4.05  -455.818198    2      1      
iter:   8  08:44:56  -5.35  -4.19  -455.817668    2      1      
iter:   9  08:48:36  -5.75  -4.16  -455.818512    2      1      
iter:  10  08:52:15  -5.97  -4.11  -455.817929    2      1      
iter:  11  08:55:55  -6.27  -4.25  -455.817729    2      1      
iter:  12  08:59:36  -6.65  -4.37  -455.817968    2      1      
iter:  13  09:03:14  -7.03  -4.56  -455.818014    2      1      
iter:  14  09:06:55  -7.28  -4.78  -455.817847    2      1      
iter:  15  09:10:35  -7.22  -4.48  -455.818266    2      1      
iter:  16  09:14:14  -7.55  -4.46  -455.818005    2      1      

Converged after 16 iterations.

Dipole moment: (-59.398493, -37.790751, 0.122781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.725125
Potential:     -255.479570
External:        +0.000000
XC:            -321.937672
Entropy (-ST):   -1.786519
Local:          +22.767371
--------------------------
Free energy:   -456.711264
Extrapolated:  -455.818005

Fermi level: -6.26140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46514    0.19659
  0   328     -6.24080    0.09971
  0   329     -6.21987    0.08836
  0   330     -6.14772    0.05398

  1   327     -6.39549    0.35228
  1   328     -6.32466    0.29026
  1   329     -6.29161    0.25554
  1   330     -6.24483    0.20385



Forces in eV/Ang:
  0 O    -0.00013   -0.02284    1.18027
  1 Rh   -0.00024   -0.00897   -0.94646
  2 Rh    0.00016   -0.00098    1.09945
  3 O    -1.20278   -0.00005   -0.63184
  4 O     1.20267   -0.00011   -0.63162
  5 O     0.00088   -0.01782   -0.66402
  6 O    -0.00017   -0.01659    0.66766
  7 Rh   -0.00134    0.00838   -0.04383
  8 Rh   -0.00173   -0.00470    0.34166
  9 O    -1.00586    0.00653    0.03827
 10 O     1.00759    0.00576    0.04218
 11 O    -0.00545   -0.03088   -0.27287
 12 O     0.00496   -0.01958    0.00166
 13 Rh    0.01885   -0.06775   -0.00801
 14 Rh    0.00600    0.02287   -0.00088
 15 O     0.01365    0.00597    0.01176
 16 O    -0.01052    0.00241    0.00585
 17 O     0.01917   -0.04141    0.00706
 18 O     0.00607    0.00180    0.00251
 19 Rh    0.00835    0.01231    0.08351
 20 Rh   -0.26637   -0.05228   -0.69452
 21 O    -0.14007    0.22864    0.17498
 22 O     0.15704    0.21084    0.12494
 23 O    -0.03173   -0.00519   -0.06228
 24 O    -0.00040   -0.00399    1.19896
 25 Rh    0.00008    0.00994   -0.93283
 26 Rh    0.00035    0.00055    1.08745
 27 O    -1.23169    0.01413   -0.63553
 28 O     1.23149    0.01419   -0.63527
 29 O    -0.00109    0.01802   -0.69177
 30 O    -0.00034    0.00450    0.74942
 31 Rh   -0.00157   -0.00888   -0.02240
 32 Rh    0.00448   -0.06491    0.27739
 33 O    -1.04760    0.00558    0.02304
 34 O     1.04965    0.00684    0.02775
 35 O    -0.00534   -0.02125   -0.31919
 36 O    -0.00057    0.00648   -0.03228
 37 Rh    0.02082    0.12346    0.00694
 38 Rh    0.00544   -0.00445   -0.00327
 39 O     0.00301   -0.01460    0.00409
 40 O    -0.00341   -0.00731    0.00186
 41 O    -0.00616   -0.05931   -0.04194
 42 O     0.00890    0.00338   -0.00688
 43 Rh    0.00085   -0.02257    0.04174
 44 Rh    0.02850    0.17017    0.04405
 45 O     0.12568   -0.13963   -0.43426
 46 O    -0.07009   -0.08014   -0.32172
 47 O     0.02801    0.01661   -0.02519
 48 O    -0.00012    0.02742    1.17664
 49 Rh    0.00077   -0.00221   -0.93475
 50 Rh    0.00031    0.00044    1.09964
 51 O    -1.23207   -0.01408   -0.63483
 52 O     1.23179   -0.01402   -0.63468
 53 O     0.00035    0.00295   -0.69974
 54 O    -0.00062    0.01312    0.66866
 55 Rh   -0.00050   -0.00101   -0.02602
 56 Rh    0.00101    0.06107    0.29499
 57 O    -1.05733   -0.01298    0.04139
 58 O     1.06001   -0.01382    0.04504
 59 O    -0.00632    0.05608   -0.29514
 60 O     0.00158   -0.00246   -0.03978
 61 Rh   -0.00018   -0.02306   -0.00047
 62 Rh    0.00609   -0.02682   -0.01152
 63 O     0.00461    0.01293    0.00246
 64 O    -0.00472    0.01223    0.00496
 65 O    -0.00502    0.02039    0.02802
 66 O     0.00163    0.00396   -0.00124
 67 Rh    0.00514    0.00975    0.05072
 68 Rh   -0.00620   -0.00556    0.04040
 69 O    -0.00744   -0.01315    0.00402
 70 O     0.01797   -0.01759    0.00607
 71 O     0.00301   -0.02429   -0.04092
 72 N     0.83682    0.30419    0.24582
 73 N    -0.51416   -0.53332    0.72737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.099015    2.287761   23.319735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.587140    3.251665   23.593621    ( 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  09:38:32  -2.97   +inf  -455.844639    2      1      
iter:   2  09:42:16  -3.29  -2.86  -456.843555    2      1      
iter:   3  09:45:58  -3.61  -2.03  -455.815343    3      1      
iter:   4  09:49:38  -4.21  -3.52  -455.812313    3      1      
iter:   5  09:53:16  -4.66  -3.69  -455.813161    2      1      
iter:   6  09:56:56  -4.84  -3.90  -455.812057    2      1      
iter:   7  10:00:36  -4.90  -3.87  -455.812740    2      1      
iter:   8  10:04:17  -5.35  -4.01  -455.812205    2      1      
iter:   9  10:07:59  -5.56  -4.15  -455.813347    2      1      
iter:  10  10:11:39  -5.91  -4.02  -455.812557    2      1      
iter:  11  10:15:18  -6.09  -4.23  -455.812820    2      1      
iter:  12  10:19:00  -6.57  -4.39  -455.812419    2      1      
iter:  13  10:22:40  -6.70  -4.45  -455.812759    2      1      
iter:  14  10:26:21  -6.96  -4.61  -455.812532    2      1      
iter:  15  10:29:58  -7.23  -4.51  -455.812781    2      1      
iter:  16  10:33:38  -7.36  -4.64  -455.812553    2      1      
iter:  17  10:37:18  -7.58  -4.77  -455.812677    2      1      

Converged after 17 iterations.

Dipole moment: (-59.400214, -37.790382, 0.123782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.784161
Potential:     -255.541203
External:        +0.000000
XC:            -321.928767
Entropy (-ST):   -1.787015
Local:          +22.766640
--------------------------
Free energy:   -456.706184
Extrapolated:  -455.812677

Fermi level: -6.26040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46403    0.19657
  0   328     -6.23965    0.09963
  0   329     -6.21892    0.08839
  0   330     -6.14661    0.05394

  1   327     -6.39434    0.35218
  1   328     -6.32362    0.29022
  1   329     -6.29076    0.25570
  1   330     -6.24371    0.20372



Forces in eV/Ang:
  0 O    -0.00012   -0.02271    1.18018
  1 Rh   -0.00025   -0.00884   -0.94590
  2 Rh    0.00015   -0.00070    1.10019
  3 O    -1.20280   -0.00001   -0.63175
  4 O     1.20269   -0.00006   -0.63153
  5 O     0.00088   -0.01771   -0.66399
  6 O    -0.00015   -0.01643    0.66773
  7 Rh   -0.00134    0.00849   -0.04406
  8 Rh   -0.00174   -0.00414    0.34166
  9 O    -1.00572    0.00653    0.03824
 10 O     1.00745    0.00578    0.04214
 11 O    -0.00541   -0.03062   -0.27299
 12 O     0.00493   -0.01905    0.00064
 13 Rh    0.01944   -0.06963   -0.00888
 14 Rh    0.00600    0.02347   -0.00185
 15 O     0.01370    0.00608    0.01152
 16 O    -0.01048    0.00245    0.00559
 17 O     0.01966   -0.03961    0.00792
 18 O     0.00603    0.00201    0.00211
 19 Rh    0.00845    0.01201    0.08224
 20 Rh   -0.27222   -0.05694   -0.72051
 21 O    -0.14186    0.23232    0.17791
 22 O     0.15936    0.21376    0.12455
 23 O    -0.03600   -0.00476   -0.06381
 24 O    -0.00041   -0.00403    1.19897
 25 Rh    0.00008    0.01020   -0.93230
 26 Rh    0.00036    0.00046    1.08833
 27 O    -1.23171    0.01421   -0.63534
 28 O     1.23150    0.01427   -0.63508
 29 O    -0.00108    0.01801   -0.69180
 30 O    -0.00036    0.00438    0.74935
 31 Rh   -0.00159   -0.00845   -0.02265
 32 Rh    0.00454   -0.06516    0.27756
 33 O    -1.04748    0.00567    0.02307
 34 O     1.04953    0.00691    0.02778
 35 O    -0.00536   -0.02133   -0.31923
 36 O    -0.00068    0.00643   -0.03407
 37 Rh    0.02079    0.12471    0.00707
 38 Rh    0.00550   -0.00451   -0.00422
 39 O     0.00293   -0.01460    0.00397
 40 O    -0.00322   -0.00730    0.00177
 41 O    -0.00618   -0.05994   -0.04168
 42 O     0.00869    0.00280   -0.00677
 43 Rh    0.00010   -0.02146    0.04123
 44 Rh    0.02972    0.16944    0.04168
 45 O     0.11572   -0.14747   -0.41313
 46 O    -0.06847   -0.08086   -0.32662
 47 O     0.02803    0.01718   -0.02564
 48 O    -0.00012    0.02732    1.17649
 49 Rh    0.00077   -0.00259   -0.93417
 50 Rh    0.00031    0.00025    1.10033
 51 O    -1.23211   -0.01419   -0.63469
 52 O     1.23183   -0.01414   -0.63454
 53 O     0.00037    0.00281   -0.69970
 54 O    -0.00062    0.01308    0.66880
 55 Rh   -0.00050   -0.00155   -0.02620
 56 Rh    0.00097    0.06081    0.29491
 57 O    -1.05711   -0.01310    0.04131
 58 O     1.05981   -0.01392    0.04495
 59 O    -0.00636    0.05591   -0.29517
 60 O     0.00158   -0.00260   -0.04093
 61 Rh   -0.00032   -0.02291   -0.00076
 62 Rh    0.00618   -0.02730   -0.01248
 63 O     0.00467    0.01282    0.00194
 64 O    -0.00471    0.01209    0.00447
 65 O    -0.00509    0.02077    0.02707
 66 O     0.00157    0.00422   -0.00124
 67 Rh    0.00493    0.00919    0.04873
 68 Rh   -0.00626   -0.00679    0.03956
 69 O    -0.00730   -0.01309    0.00310
 70 O     0.01790   -0.01758    0.00495
 71 O     0.00297   -0.02480   -0.04111
 72 N     0.90321    0.26762    0.29790
 73 N    -0.51238   -0.55184    0.70108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.077255    2.289860   23.329226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.581271    3.246331   23.598209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:54  -2.92   +inf  -455.815944    3      1      
iter:   2  11:04:33  -3.56  -3.12  -455.992856    3      1      
iter:   3  11:08:17  -3.90  -2.41  -455.828148    3      1      
iter:   4  11:12:00  -4.32  -3.07  -455.808221    3      1      
iter:   5  11:15:42  -4.66  -3.76  -455.808757    2      1      
iter:   6  11:19:25  -4.71  -3.96  -455.808792    2      1      
iter:   7  11:23:09  -5.00  -4.02  -455.808964    2      1      
iter:   8  11:26:52  -5.46  -3.95  -455.808216    2      1      
iter:   9  11:30:35  -5.57  -3.72  -455.809000    2      1      
iter:  10  11:34:18  -5.72  -4.08  -455.807243    2      1      
iter:  11  11:37:58  -5.95  -3.88  -455.808445    2      1      
iter:  12  11:41:36  -6.34  -4.39  -455.808309    2      1      
iter:  13  11:45:16  -6.80  -4.63  -455.808351    2      1      
iter:  14  11:48:55  -7.07  -4.75  -455.808211    2      1      
iter:  15  11:52:40  -7.12  -4.30  -455.808559    2      1      
iter:  16  11:56:22  -7.25  -4.42  -455.808126    2      1      
iter:  17  12:00:04  -7.33  -4.55  -455.808499    2      1      
iter:  18  12:03:46  -7.55  -4.70  -455.808393    2      1      

Converged after 18 iterations.

Dipole moment: (-59.401956, -37.790129, 0.125621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:        +99.923157
Potential:     -255.668290
External:        +0.000000
XC:            -321.934837
Entropy (-ST):   -1.787689
Local:          +22.765422
--------------------------
Free energy:   -456.702237
Extrapolated:  -455.808393

Fermi level: -6.25946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46281    0.19650
  0   328     -6.23857    0.09955
  0   329     -6.21797    0.08839
  0   330     -6.14572    0.05395

  1   327     -6.39328    0.35208
  1   328     -6.32285    0.29039
  1   329     -6.29005    0.25596
  1   330     -6.24283    0.20379



Forces in eV/Ang:
  0 O    -0.00011   -0.02266    1.18031
  1 Rh   -0.00025   -0.00828   -0.94837
  2 Rh    0.00015   -0.00056    1.09789
  3 O    -1.20251    0.00012   -0.63200
  4 O     1.20240    0.00006   -0.63177
  5 O     0.00087   -0.01765   -0.66403
  6 O    -0.00014   -0.01634    0.66566
  7 Rh   -0.00135    0.00912   -0.04517
  8 Rh   -0.00176   -0.00389    0.34060
  9 O    -1.00585    0.00654    0.03755
 10 O     1.00756    0.00581    0.04143
 11 O    -0.00540   -0.03049   -0.27350
 12 O     0.00483   -0.01872    0.00086
 13 Rh    0.01995   -0.07127   -0.00825
 14 Rh    0.00600    0.02376   -0.00180
 15 O     0.01352    0.00631    0.01170
 16 O    -0.01022    0.00263    0.00572
 17 O     0.02065   -0.03797    0.01028
 18 O     0.00612    0.00210    0.00260
 19 Rh    0.00913    0.01201    0.08326
 20 Rh   -0.27804   -0.06408   -0.75255
 21 O    -0.14369    0.23570    0.18179
 22 O     0.16159    0.21701    0.12598
 23 O    -0.03904   -0.00421   -0.06597
 24 O    -0.00041   -0.00422    1.19888
 25 Rh    0.00009    0.00982   -0.93482
 26 Rh    0.00037    0.00004    1.08584
 27 O    -1.23143    0.01412   -0.63549
 28 O     1.23121    0.01418   -0.63522
 29 O    -0.00106    0.01789   -0.69186
 30 O    -0.00037    0.00415    0.74762
 31 Rh   -0.00162   -0.00890   -0.02371
 32 Rh    0.00459   -0.06598    0.27675
 33 O    -1.04766    0.00568    0.02246
 34 O     1.04970    0.00691    0.02717
 35 O    -0.00539   -0.02164   -0.31948
 36 O    -0.00086    0.00621   -0.03485
 37 Rh    0.02068    0.12551    0.00850
 38 Rh    0.00556   -0.00506   -0.00422
 39 O     0.00266   -0.01480    0.00427
 40 O    -0.00286   -0.00755    0.00208
 41 O    -0.00590   -0.06082   -0.04101
 42 O     0.00842    0.00207   -0.00581
 43 Rh    0.00023   -0.02075    0.04273
 44 Rh    0.03056    0.16931    0.04052
 45 O     0.10514   -0.15464   -0.39067
 46 O    -0.06628   -0.08229   -0.32803
 47 O     0.02859    0.01747   -0.02590
 48 O    -0.00012    0.02746    1.17632
 49 Rh    0.00077   -0.00277   -0.93666
 50 Rh    0.00031    0.00054    1.09774
 51 O    -1.23182   -0.01423   -0.63509
 52 O     1.23154   -0.01418   -0.63494
 53 O     0.00040    0.00287   -0.69974
 54 O    -0.00062    0.01321    0.66706
 55 Rh   -0.00050   -0.00174   -0.02710
 56 Rh    0.00093    0.06147    0.29373
 57 O    -1.05716   -0.01312    0.04057
 58 O     1.05987   -0.01393    0.04420
 59 O    -0.00640    0.05608   -0.29545
 60 O     0.00151   -0.00237   -0.04104
 61 Rh   -0.00046   -0.02241    0.00036
 62 Rh    0.00627   -0.02694   -0.01238
 63 O     0.00464    0.01280    0.00178
 64 O    -0.00458    0.01206    0.00422
 65 O    -0.00504    0.02157    0.02703
 66 O     0.00145    0.00476   -0.00032
 67 Rh    0.00479    0.00872    0.04959
 68 Rh   -0.00633   -0.00794    0.04160
 69 O    -0.00717   -0.01307    0.00414
 70 O     0.01781   -0.01771    0.00579
 71 O     0.00304   -0.02513   -0.04134
 72 N     0.86809    0.23826    0.24202
 73 N    -0.51196   -0.50116    0.69909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.055326    2.291812   23.338844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.574427    3.240724   23.602759    ( 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  12:23:32  -2.90   +inf  -455.820401    2      1      
iter:   2  12:27:18  -3.28  -2.85  -456.806817    3      1      
iter:   3  12:31:04  -3.61  -2.06  -455.805130    3      1      
iter:   4  12:34:46  -4.27  -3.69  -455.804908    2      1      
iter:   5  12:38:26  -4.52  -3.88  -455.803096    2      1      
iter:   6  12:42:06  -4.79  -3.69  -455.805123    3      1      
iter:   7  12:45:45  -4.96  -3.84  -455.804691    2      1      
iter:   8  12:49:24  -5.47  -3.87  -455.803760    2      1      
iter:   9  12:53:05  -5.70  -4.12  -455.804439    2      1      
iter:  10  12:56:42  -5.76  -4.09  -455.803911    2      1      
iter:  11  13:00:23  -5.89  -4.26  -455.803544    2      1      
iter:  12  13:04:05  -6.37  -4.27  -455.804036    2      1      
iter:  13  13:07:49  -6.92  -4.44  -455.803979    2      1      
iter:  14  13:11:32  -7.16  -4.53  -455.803768    2      1      
iter:  15  13:15:14  -7.09  -4.37  -455.804110    2      1      
iter:  16  13:18:57  -7.20  -4.54  -455.803942    2      1      
iter:  17  13:22:41  -7.52  -4.81  -455.803879    2      1      

Converged after 17 iterations.

Dipole moment: (-59.403734, -37.790370, 0.126594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.099237
Potential:     -255.826561
External:        +0.000000
XC:            -321.948165
Entropy (-ST):   -1.788603
Local:          +22.765913
--------------------------
Free energy:   -456.698180
Extrapolated:  -455.803879

Fermi level: -6.25836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46153    0.19646
  0   328     -6.23734    0.09947
  0   329     -6.21697    0.08844
  0   330     -6.14455    0.05393

  1   327     -6.39212    0.35204
  1   328     -6.32175    0.29039
  1   329     -6.28910    0.25610
  1   330     -6.24168    0.20373



Forces in eV/Ang:
  0 O    -0.00010   -0.02272    1.18025
  1 Rh   -0.00026   -0.00846   -0.94714
  2 Rh    0.00014   -0.00068    1.09865
  3 O    -1.20279    0.00002   -0.63187
  4 O     1.20268   -0.00004   -0.63164
  5 O     0.00085   -0.01774   -0.66375
  6 O    -0.00011   -0.01641    0.66726
  7 Rh   -0.00135    0.00878   -0.04353
  8 Rh   -0.00174   -0.00404    0.34195
  9 O    -1.00602    0.00646    0.03776
 10 O     1.00772    0.00574    0.04161
 11 O    -0.00538   -0.03057   -0.27267
 12 O     0.00482   -0.01863    0.00166
 13 Rh    0.02026   -0.07392   -0.00676
 14 Rh    0.00598    0.02356   -0.00081
 15 O     0.01352    0.00622    0.01225
 16 O    -0.01015    0.00252    0.00628
 17 O     0.02081   -0.03659    0.01317
 18 O     0.00610    0.00191    0.00228
 19 Rh    0.00931    0.01152    0.08609
 20 Rh   -0.28028   -0.07044   -0.78136
 21 O    -0.14584    0.23886    0.18697
 22 O     0.16437    0.21966    0.12851
 23 O    -0.04399   -0.00405   -0.06721
 24 O    -0.00042   -0.00410    1.19888
 25 Rh    0.00009    0.00986   -0.93363
 26 Rh    0.00037    0.00024    1.08666
 27 O    -1.23171    0.01415   -0.63543
 28 O     1.23148    0.01422   -0.63515
 29 O    -0.00105    0.01808   -0.69170
 30 O    -0.00038    0.00422    0.74913
 31 Rh   -0.00164   -0.00877   -0.02214
 32 Rh    0.00466   -0.06581    0.27829
 33 O    -1.04788    0.00574    0.02257
 34 O     1.04992    0.00696    0.02728
 35 O    -0.00541   -0.02145   -0.31855
 36 O    -0.00089    0.00654   -0.03516
 37 Rh    0.02034    0.12696    0.01073
 38 Rh    0.00561   -0.00459   -0.00310
 39 O     0.00272   -0.01480    0.00493
 40 O    -0.00280   -0.00764    0.00280
 41 O    -0.00594   -0.06117   -0.03898
 42 O     0.00823    0.00213   -0.00577
 43 Rh   -0.00078   -0.01996    0.04551
 44 Rh    0.03189    0.16902    0.03987
 45 O     0.09387   -0.16194   -0.36510
 46 O    -0.06312   -0.08376   -0.32898
 47 O     0.02831    0.01844   -0.02541
 48 O    -0.00012    0.02740    1.17637
 49 Rh    0.00077   -0.00264   -0.93539
 50 Rh    0.00031    0.00045    1.09868
 51 O    -1.23210   -0.01417   -0.63493
 52 O     1.23181   -0.01412   -0.63478
 53 O     0.00040    0.00275   -0.69951
 54 O    -0.00062    0.01317    0.66849
 55 Rh   -0.00049   -0.00154   -0.02547
 56 Rh    0.00090    0.06146    0.29499
 57 O    -1.05724   -0.01310    0.04074
 58 O     1.05996   -0.01391    0.04438
 59 O    -0.00643    0.05597   -0.29459
 60 O     0.00160   -0.00253   -0.04069
 61 Rh   -0.00061   -0.02143    0.00235
 62 Rh    0.00635   -0.02719   -0.01123
 63 O     0.00477    0.01288    0.00213
 64 O    -0.00462    0.01214    0.00456
 65 O    -0.00512    0.02195    0.02818
 66 O     0.00147    0.00477   -0.00030
 67 Rh    0.00445    0.00860    0.05203
 68 Rh   -0.00636   -0.00882    0.04383
 69 O    -0.00748   -0.01285    0.00607
 70 O     0.01823   -0.01758    0.00753
 71 O     0.00292   -0.02575   -0.04065
 72 N     0.87224    0.13710    0.20728
 73 N    -0.44739   -0.40546    0.72268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.032241    2.293778   23.348399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.567424    3.234436   23.608792    ( 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  13:49:45  -2.84   +inf  -455.828847    3      1      
iter:   2  13:53:24  -3.34  -2.93  -456.444290    3      1      
iter:   3  13:57:07  -3.68  -2.12  -455.802825    2      1      
iter:   4  14:00:47  -4.22  -3.24  -455.800946    3      1      
iter:   5  14:04:29  -4.63  -3.62  -455.799953    2      1      
iter:   6  14:08:11  -4.76  -4.01  -455.799213    2      1      
iter:   7  14:11:55  -4.78  -3.89  -455.799453    2      1      
iter:   8  14:15:38  -5.26  -4.16  -455.798991    2      1      
iter:   9  14:19:21  -5.59  -4.11  -455.800473    2      1      
iter:  10  14:23:04  -5.69  -3.85  -455.799181    2      1      
iter:  11  14:26:47  -6.06  -4.27  -455.799277    2      1      
iter:  12  14:30:31  -6.56  -4.59  -455.799428    2      1      
iter:  13  14:34:11  -6.93  -4.43  -455.799306    2      1      
iter:  14  14:37:49  -7.16  -4.56  -455.799304    2      1      
iter:  15  14:41:28  -7.18  -4.72  -455.799777    2      1      
iter:  16  14:44:57  -7.36  -4.28  -455.799259    2      1      
iter:  17  14:48:02  -7.71  -4.65  -455.799413    2      1      

Converged after 17 iterations.

Dipole moment: (-59.405006, -37.790619, 0.127655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.206835
Potential:     -255.932407
External:        +0.000000
XC:            -321.944392
Entropy (-ST):   -1.789051
Local:          +22.765076
--------------------------
Free energy:   -456.693938
Extrapolated:  -455.799413

Fermi level: -6.25770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46073    0.19643
  0   328     -6.23657    0.09942
  0   329     -6.21634    0.08845
  0   330     -6.14383    0.05390

  1   327     -6.39130    0.35192
  1   328     -6.32112    0.29042
  1   329     -6.28858    0.25626
  1   330     -6.24096    0.20366



Forces in eV/Ang:
  0 O    -0.00009   -0.02267    1.18020
  1 Rh   -0.00026   -0.00848   -0.94785
  2 Rh    0.00014   -0.00060    1.09824
  3 O    -1.20259    0.00006   -0.63193
  4 O     1.20247   -0.00001   -0.63169
  5 O     0.00084   -0.01770   -0.66376
  6 O    -0.00010   -0.01632    0.66628
  7 Rh   -0.00134    0.00878   -0.04484
  8 Rh   -0.00174   -0.00385    0.34111
  9 O    -1.00579    0.00650    0.03774
 10 O     1.00747    0.00579    0.04155
 11 O    -0.00535   -0.03049   -0.27341
 12 O     0.00472   -0.01832   -0.00022
 13 Rh    0.02069   -0.07658   -0.00908
 14 Rh    0.00594    0.02369   -0.00247
 15 O     0.01345    0.00630    0.01230
 16 O    -0.01006    0.00260    0.00636
 17 O     0.02218   -0.03516    0.01564
 18 O     0.00620    0.00201    0.00189
 19 Rh    0.01047    0.01087    0.08404
 20 Rh   -0.28507   -0.07635   -0.81913
 21 O    -0.14739    0.24133    0.18857
 22 O     0.16620    0.22283    0.12860
 23 O    -0.04525   -0.00350   -0.06858
 24 O    -0.00042   -0.00417    1.19886
 25 Rh    0.00010    0.00999   -0.93438
 26 Rh    0.00038    0.00023    1.08629
 27 O    -1.23150    0.01418   -0.63543
 28 O     1.23126    0.01424   -0.63515
 29 O    -0.00104    0.01812   -0.69158
 30 O    -0.00040    0.00412    0.74820
 31 Rh   -0.00166   -0.00863   -0.02347
 32 Rh    0.00470   -0.06600    0.27740
 33 O    -1.04766    0.00576    0.02263
 34 O     1.04969    0.00697    0.02733
 35 O    -0.00542   -0.02156   -0.31937
 36 O    -0.00103    0.00604   -0.03716
 37 Rh    0.02015    0.12884    0.00909
 38 Rh    0.00563   -0.00459   -0.00453
 39 O     0.00260   -0.01482    0.00514
 40 O    -0.00265   -0.00778    0.00314
 41 O    -0.00564   -0.06185   -0.03966
 42 O     0.00788    0.00179   -0.00570
 43 Rh    0.00105   -0.01887    0.04413
 44 Rh    0.03183    0.16942    0.03693
 45 O     0.08383   -0.16738   -0.34614
 46 O    -0.06172   -0.08482   -0.33103
 47 O     0.02988    0.01894   -0.02520
 48 O    -0.00012    0.02742    1.17626
 49 Rh    0.00077   -0.00274   -0.93606
 50 Rh    0.00031    0.00038    1.09826
 51 O    -1.23191   -0.01422   -0.63498
 52 O     1.23162   -0.01418   -0.63482
 53 O     0.00041    0.00267   -0.69936
 54 O    -0.00062    0.01320    0.66762
 55 Rh   -0.00047   -0.00167   -0.02680
 56 Rh    0.00086    0.06151    0.29394
 57 O    -1.05691   -0.01317    0.04064
 58 O     1.05965   -0.01396    0.04427
 59 O    -0.00645    0.05600   -0.29543
 60 O     0.00153   -0.00197   -0.04206
 61 Rh   -0.00070   -0.02086    0.00118
 62 Rh    0.00639   -0.02722   -0.01271
 63 O     0.00483    0.01281    0.00199
 64 O    -0.00458    0.01205    0.00443
 65 O    -0.00502    0.02249    0.02621
 66 O     0.00118    0.00494   -0.00027
 67 Rh    0.00455    0.00836    0.04961
 68 Rh   -0.00625   -0.01072    0.04246
 69 O    -0.00733   -0.01262    0.00524
 70 O     0.01802   -0.01782    0.00675
 71 O     0.00319   -0.02627   -0.04063
 72 N     0.85908    0.16038    0.25871
 73 N    -0.46462   -0.36334    0.73844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 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      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 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      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.009954    2.295733   23.358807    ( 0.0000,  0.0000,  0.0000)
  73 N      3.559722    3.228239   23.614960    ( 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  15:07:37  -2.86   +inf  -455.808353    2      1      
iter:   2  15:10:57  -3.33  -2.89  -456.607702    3      1      
iter:   3  15:14:17  -3.67  -2.11  -455.795369    3      1      
iter:   4  15:17:38  -4.29  -3.66  -455.797055    3      1      
iter:   5  15:20:59  -4.63  -3.68  -455.794566    2      1      
iter:   6  15:24:19  -4.74  -3.72  -455.795564    3      1      
iter:   7  15:27:40  -4.87  -4.05  -455.795765    2      1      
iter:   8  15:31:03  -5.42  -3.91  -455.794656    2      1      
iter:   9  15:34:26  -5.63  -3.84  -455.795493    2      1      
iter:  10  15:37:50  -5.69  -4.06  -455.795451    2      1      
iter:  11  15:41:12  -5.84  -4.14  -455.794424    2      1      
iter:  12  15:44:36  -6.29  -4.12  -455.794990    2      1      
iter:  13  15:47:58  -6.70  -4.52  -455.795021    2      1      
iter:  14  15:51:22  -6.99  -4.63  -455.794739    2      1      
iter:  15  15:54:45  -6.95  -4.23  -455.795157    2      1      
iter:  16  15:58:08  -7.17  -4.48  -455.795092    2      1      
iter:  17  16:01:45  -7.53  -4.75  -455.794892    2      1      

Converged after 17 iterations.

Dipole moment: (-59.407247, -37.790903, 0.128689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3224456.815751)

Kinetic:       +100.365939
Potential:     -256.078191
External:        +0.000000
XC:            -321.954889
Entropy (-ST):   -1.790038
Local:          +22.767268
--------------------------
Free energy:   -456.689911
Extrapolated:  -455.794892

Fermi level: -6.25669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.45947    0.19638
  0   328     -6.23542    0.09934
  0   329     -6.21539    0.08849
  0   330     -6.14279    0.05389

  1   327     -6.39024    0.35189
  1   328     -6.32016    0.29047
  1   329     -6.28772    0.25643
  1   330     -6.23995    0.20367


