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

User:   hao@node052.cluster
Date:   Sun Nov 28 16:09:40 2021
Arch:   x86_64
Pid:    65349
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Rh-setup:
  name: Rhodium
  id: bb5e51c1ab95aff2747db29f2a88fef2
  Z: 45
  valence: 15
  core: 30
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Rh.RPBE.gz
  cutoffs: 1.21(comp), 2.48(filt), 2.35(core), lmax=2
  valence states:
                energy  radius
    5s(1.00)    -4.181   1.270
    4p(6.00)   -50.375   1.381
    5p(0.00)    -0.858   1.381
    4d(8.00)    -5.883   1.244
    *s          23.030   1.270
    *d          21.328   1.244

  Using partial waves for Rh as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -3226499.794934

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*52*184 grid
  Fine grid: 72*104*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*104*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 95.03 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235687    1.638374   23.164775    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254955    4.725020   22.972455    ( 0.0000,  0.0000,  0.0000)
  74 N      3.225331    1.497319   24.263884    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:41  +0.79   +inf  -585.370931    2      1      
iter:   2  16:18:30  -0.12  -1.03  -538.433831    37     1      
iter:   3  16:22:19  +0.46  -1.09  -1041.217124    38     1      
iter:   4  16:26:10  -0.26  -0.84  -564.169789    38     1      
iter:   5  16:29:59  -0.46  -1.15  -472.492661    38     1      
iter:   6  16:33:47  -1.23  -1.40  -464.701045    36     1      
iter:   7  16:37:35  -1.10  -1.48  -475.063498    35     1      
iter:   8  16:41:26  -1.72  -1.37  -465.292420    3      1      
iter:   9  16:45:15  -1.93  -1.48  -464.013261    36     1      
iter:  10  16:49:01  -1.77  -1.49  -464.935940    37     1      
iter:  11  16:52:49  -1.85  -1.51  -462.669829    36     1      
iter:  12  16:56:35  -2.02  -1.59  -462.828930    3      1      
iter:  13  17:00:26  -1.97  -1.66  -463.992488    3      1      
iter:  14  17:04:15  -2.18  -1.68  -463.531470    3      1      
iter:  15  17:08:03  -1.87  -1.79  -469.765997    35     1      
iter:  16  17:11:50  -1.71  -1.58  -465.702794    36     1      
iter:  17  17:15:38  -2.44  -1.74  -464.673270    3      1      
iter:  18  17:19:26  -2.58  -1.80  -462.991803    3      1      
iter:  19  17:23:16  -2.58  -1.92  -461.645280    3      1      
iter:  20  17:27:06  -2.91  -2.21  -461.298180    3      1      
iter:  21  17:30:54  -3.18  -2.48  -461.288009    3      1      
iter:  22  17:34:43  -3.60  -2.52  -461.283222    3      1      
iter:  23  17:38:32  -3.60  -2.58  -461.303774    3      1      
iter:  24  17:42:19  -3.60  -2.52  -461.279085    3      1      
iter:  25  17:46:08  -3.62  -2.68  -461.271923    3      1      
iter:  26  17:49:58  -3.76  -2.88  -461.271551    3      1      
iter:  27  17:53:47  -3.95  -2.93  -461.271488    3      1      
iter:  28  17:57:34  -4.01  -3.06  -461.267530    2      1      
iter:  29  18:01:22  -4.35  -3.29  -461.267497    2      1      
iter:  30  18:05:09  -4.60  -3.31  -461.268345    3      1      
iter:  31  18:08:57  -4.78  -3.30  -461.266497    2      1      
iter:  32  18:12:44  -4.82  -3.44  -461.266882    2      1      
iter:  33  18:16:31  -5.00  -3.64  -461.266412    2      1      
iter:  34  18:20:19  -5.30  -3.63  -461.266413    2      1      
iter:  35  18:24:07  -5.42  -3.74  -461.266570    2      1      
iter:  36  18:27:55  -5.52  -3.75  -461.266451    2      1      
iter:  37  18:31:42  -5.70  -3.86  -461.266627    2      1      
iter:  38  18:35:29  -5.84  -4.04  -461.266638    2      1      
iter:  39  18:39:16  -6.04  -4.12  -461.266625    2      1      
iter:  40  18:43:06  -6.13  -4.15  -461.266770    2      1      
iter:  41  18:46:55  -6.26  -4.20  -461.266570    2      1      
iter:  42  18:50:43  -6.34  -4.26  -461.266674    2      1      
iter:  43  18:54:29  -6.48  -4.33  -461.266724    2      1      
iter:  44  18:58:17  -6.56  -4.48  -461.266520    2      1      
iter:  45  19:02:03  -6.73  -4.20  -461.266633    2      1      
iter:  46  19:05:55  -6.96  -4.79  -461.266654    2      1      
iter:  47  19:09:47  -7.12  -4.86  -461.266658    1      1      
iter:  48  19:13:36  -7.25  -4.89  -461.266648    2      1      
iter:  49  19:17:23  -7.30  -4.96  -461.266702    2      1      
iter:  50  19:21:08  -7.44  -4.98  -461.266678    2      1      

Converged after 50 iterations.

Dipole moment: (-56.668201, -38.789907, -0.105336) |e|*Ang

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

Kinetic:        +89.832160
Potential:     -249.427697
External:        +0.000000
XC:            -324.115694
Entropy (-ST):   -1.820580
Local:          +23.354844
--------------------------
Free energy:   -462.176968
Extrapolated:  -461.266678

Fermi level: -6.45900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52668    0.14734
  0   331     -6.47178    0.11820
  0   332     -6.44359    0.10256
  0   333     -6.41742    0.08834

  1   330     -6.53610    0.30388
  1   331     -6.52180    0.28979
  1   332     -6.50480    0.27224
  1   333     -6.36487    0.12472



Forces in eV/Ang:
  0 O    -0.00014   -0.02090    1.18281
  1 Rh    0.00009   -0.01109   -0.94801
  2 Rh    0.00009    0.00036    1.09817
  3 O    -1.20335   -0.00004   -0.62967
  4 O     1.20326   -0.00004   -0.62960
  5 O     0.00013   -0.00165   -0.68251
  6 O    -0.00007   -0.01932    0.67106
  7 Rh    0.00034    0.01333   -0.04024
  8 Rh   -0.00004   -0.03542    0.40411
  9 O    -1.02035    0.00408    0.04285
 10 O     1.02056    0.00386    0.04319
 11 O    -0.00182   -0.02139   -0.33881
 12 O     0.00029   -0.01275    0.00068
 13 Rh    0.00138   -0.01710    0.00747
 14 Rh   -0.00021   -0.00063   -0.00089
 15 O     0.00870    0.01166    0.00554
 16 O    -0.00502    0.01052    0.00027
 17 O     0.00545   -0.04465    0.02780
 18 O     0.00635    0.02198   -0.00180
 19 Rh   -0.00102    0.02226   -0.00555
 20 Rh   -0.00162    0.10447    0.04460
 21 O     0.00665    0.01964   -0.00484
 22 O     0.00430    0.01565   -0.01373
 23 O    -0.00628    0.01852   -0.00982
 24 O     0.00001   -0.00362    1.20534
 25 Rh    0.00004   -0.01091   -0.92656
 26 Rh    0.00016   -0.00020    1.08553
 27 O    -1.23195    0.01493   -0.63462
 28 O     1.23189    0.01495   -0.63458
 29 O     0.00005    0.00370   -0.64551
 30 O    -0.00031    0.00598    0.74327
 31 Rh    0.00021   -0.00386   -0.02650
 32 Rh    0.00048   -0.02456    0.28429
 33 O    -1.04473    0.00674    0.02691
 34 O     1.04479    0.00661    0.02713
 35 O    -0.00212   -0.02020   -0.39697
 36 O     0.00059   -0.00570    0.00103
 37 Rh    0.00429    0.05375   -0.01326
 38 Rh    0.00014    0.03505   -0.00502
 39 O     0.00092   -0.02430    0.00840
 40 O    -0.00020   -0.02477    0.00642
 41 O    -0.00189    0.00159   -0.01040
 42 O     0.00390    0.00882    0.00447
 43 Rh   -0.00394   -0.03102   -0.01058
 44 Rh    0.01474   -0.03877   -0.03630
 45 O     0.00430   -0.02980   -0.02088
 46 O     0.01060   -0.01210   -0.01000
 47 O     0.00661    0.00562    0.00204
 48 O    -0.00004    0.02532    1.18125
 49 Rh    0.00001    0.02104   -0.93297
 50 Rh    0.00008   -0.00017    1.09859
 51 O    -1.23161   -0.01501   -0.63390
 52 O     1.23157   -0.01503   -0.63387
 53 O    -0.00002   -0.00044   -0.71568
 54 O    -0.00016    0.01355    0.67282
 55 Rh    0.00028   -0.00855   -0.03236
 56 Rh    0.00041    0.05472    0.38713
 57 O    -1.05829   -0.01280    0.03695
 58 O     1.05835   -0.01250    0.03727
 59 O    -0.00189    0.04173   -0.35768
 60 O     0.00025    0.02107    0.00009
 61 Rh    0.00350   -0.02823   -0.00538
 62 Rh    0.00111   -0.02901   -0.00097
 63 O    -0.00255    0.01849    0.00827
 64 O     0.00444    0.02012    0.00777
 65 O     0.00051    0.03195   -0.00875
 66 O     0.00648   -0.00267    0.00209
 67 Rh   -0.00137    0.02667   -0.00880
 68 Rh    0.00608    0.02218    0.02342
 69 O    -0.00683    0.00548    0.01549
 70 O     0.01189   -0.00964    0.00818
 71 O     0.00895    0.00163   -0.00393
 72 N     0.01254   -0.23893    0.24478
 73 O    -0.00827    0.01116    0.04390
 74 N     0.01411    0.10078   -0.28000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235883    1.634930   23.168271    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254854    4.725569   22.972955    ( 0.0000,  0.0000,  0.0000)
  74 N      3.225537    1.497558   24.259929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:48  -3.63   +inf  -461.349344    3      1      
iter:   2  21:12:37  -2.89  -2.58  -464.692264    3      1      
iter:   3  21:16:25  -3.10  -1.82  -461.423064    3      1      
iter:   4  21:20:13  -3.77  -2.51  -461.280673    3      1      
iter:   5  21:24:01  -4.58  -3.14  -461.276138    3      1      
iter:   6  21:27:49  -4.77  -3.25  -461.269885    2      1      
iter:   7  21:31:39  -5.01  -3.60  -461.268031    3      1      
iter:   8  21:35:26  -4.92  -3.59  -461.267853    3      1      
iter:   9  21:39:12  -5.18  -3.49  -461.265778    2      1      
iter:  10  21:43:00  -5.17  -3.43  -461.265597    3      1      
iter:  11  21:46:49  -5.40  -3.83  -461.265786    3      1      
iter:  12  21:50:41  -5.87  -3.87  -461.265588    2      1      
iter:  13  21:54:28  -5.95  -3.95  -461.265080    2      1      
iter:  14  21:58:17  -6.29  -4.26  -461.265302    2      1      
iter:  15  22:02:08  -6.12  -4.31  -461.265229    2      1      
iter:  16  22:05:55  -6.00  -4.19  -461.265158    2      1      
iter:  17  22:09:45  -6.46  -3.99  -461.265139    2      1      
iter:  18  22:13:33  -6.76  -4.20  -461.265233    2      1      
iter:  19  22:17:19  -7.15  -4.69  -461.265202    2      1      
iter:  20  22:21:02  -7.11  -4.83  -461.265321    2      1      
iter:  21  22:24:29  -7.49  -4.77  -461.265244    2      1      

Converged after 21 iterations.

Dipole moment: (-56.668174, -38.793880, -0.103351) |e|*Ang

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

Kinetic:        +91.261758
Potential:     -250.591299
External:        +0.000000
XC:            -324.373997
Entropy (-ST):   -1.820622
Local:          +23.348605
--------------------------
Free energy:   -462.175555
Extrapolated:  -461.265244

Fermi level: -6.45777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52545    0.14734
  0   331     -6.47106    0.11848
  0   332     -6.44237    0.10257
  0   333     -6.41608    0.08828

  1   330     -6.53485    0.30387
  1   331     -6.52061    0.28984
  1   332     -6.50354    0.27221
  1   333     -6.36361    0.12471



Forces in eV/Ang:
  0 O    -0.00014   -0.02091    1.18258
  1 Rh    0.00009   -0.01106   -0.94984
  2 Rh    0.00009    0.00034    1.09611
  3 O    -1.20420   -0.00004   -0.63060
  4 O     1.20411   -0.00004   -0.63053
  5 O     0.00013   -0.00167   -0.68209
  6 O    -0.00007   -0.01933    0.67004
  7 Rh    0.00034    0.01333   -0.04089
  8 Rh   -0.00004   -0.03545    0.40377
  9 O    -1.02032    0.00408    0.04272
 10 O     1.02053    0.00386    0.04305
 11 O    -0.00182   -0.02145   -0.33908
 12 O     0.00029   -0.01247    0.00060
 13 Rh    0.00139   -0.01906    0.00758
 14 Rh   -0.00020   -0.00069   -0.00180
 15 O     0.00856    0.01159    0.00511
 16 O    -0.00488    0.01046   -0.00016
 17 O     0.00535   -0.03912    0.03015
 18 O     0.00634    0.02204   -0.00149
 19 Rh   -0.00105    0.02232   -0.00276
 20 Rh   -0.00109    0.09315    0.03448
 21 O     0.00410    0.02221    0.00138
 22 O     0.00687    0.01837   -0.00741
 23 O    -0.00625    0.01798   -0.00475
 24 O     0.00001   -0.00363    1.20513
 25 Rh    0.00004   -0.01088   -0.92841
 26 Rh    0.00016   -0.00021    1.08347
 27 O    -1.23280    0.01490   -0.63554
 28 O     1.23273    0.01492   -0.63550
 29 O     0.00005    0.00370   -0.64516
 30 O    -0.00031    0.00598    0.74228
 31 Rh    0.00021   -0.00391   -0.02723
 32 Rh    0.00048   -0.02458    0.28386
 33 O    -1.04470    0.00670    0.02673
 34 O     1.04477    0.00657    0.02695
 35 O    -0.00212   -0.02021   -0.39733
 36 O     0.00059   -0.00577    0.00079
 37 Rh    0.00423    0.05326   -0.01263
 38 Rh    0.00014    0.03519   -0.00590
 39 O     0.00068   -0.02438    0.00805
 40 O     0.00005   -0.02485    0.00608
 41 O    -0.00183    0.00151   -0.01003
 42 O     0.00390    0.00905    0.00444
 43 Rh   -0.00389   -0.03131   -0.00762
 44 Rh    0.01469   -0.03825   -0.02628
 45 O     0.00167   -0.03418   -0.01041
 46 O     0.01321   -0.01681    0.00050
 47 O     0.00661    0.00444    0.00510
 48 O    -0.00004    0.02533    1.18103
 49 Rh    0.00001    0.02102   -0.93479
 50 Rh    0.00008   -0.00014    1.09654
 51 O    -1.23244   -0.01498   -0.63483
 52 O     1.23241   -0.01500   -0.63480
 53 O    -0.00002   -0.00049   -0.71523
 54 O    -0.00016    0.01357    0.67184
 55 Rh    0.00028   -0.00853   -0.03308
 56 Rh    0.00041    0.05496    0.38659
 57 O    -1.05822   -0.01276    0.03678
 58 O     1.05829   -0.01246    0.03710
 59 O    -0.00189    0.04180   -0.35790
 60 O     0.00025    0.02160    0.00032
 61 Rh    0.00347   -0.02797   -0.00521
 62 Rh    0.00112   -0.02905   -0.00188
 63 O    -0.00259    0.01859    0.00788
 64 O     0.00449    0.02021    0.00739
 65 O     0.00051    0.03199   -0.00991
 66 O     0.00647   -0.00283    0.00213
 67 Rh   -0.00133    0.02733   -0.00656
 68 Rh    0.00609    0.02009    0.02667
 69 O    -0.00675    0.00716    0.01803
 70 O     0.01174   -0.00780    0.01064
 71 O     0.00895    0.00318   -0.00040
 72 N     0.01800   -0.07802   -0.85161
 73 O    -0.00788    0.00885    0.03426
 74 N     0.01428   -0.05190    0.80593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236518    1.626824   23.164026    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254530    4.726540   22.974531    ( 0.0000,  0.0000,  0.0000)
  74 N      3.226148    1.498201   24.262583    ( 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  22:50:49  -3.50   +inf  -461.343388    3      1      
iter:   2  22:54:37  -3.11  -2.68  -463.491654    3      1      
iter:   3  22:58:27  -3.24  -1.88  -461.375115    3      1      
iter:   4  23:02:15  -3.90  -2.57  -461.279112    3      1      
iter:   5  23:06:02  -4.72  -3.33  -461.273297    3      1      
iter:   6  23:09:50  -5.01  -3.54  -461.272310    2      1      
iter:   7  23:13:39  -5.32  -3.88  -461.271115    3      1      
iter:   8  23:17:28  -5.27  -3.48  -461.270085    3      1      
iter:   9  23:21:17  -5.18  -3.44  -461.269278    3      1      
iter:  10  23:25:08  -5.09  -3.55  -461.269208    2      1      
iter:  11  23:28:55  -5.88  -4.15  -461.269106    2      1      
iter:  12  23:32:46  -6.32  -4.33  -461.268944    2      1      
iter:  13  23:36:37  -6.06  -4.22  -461.269405    2      1      
iter:  14  23:40:26  -6.47  -4.19  -461.269492    2      1      
iter:  15  23:44:16  -6.34  -3.98  -461.269185    2      1      
iter:  16  23:48:08  -6.44  -4.51  -461.269189    2      1      
iter:  17  23:51:58  -6.63  -4.68  -461.269159    2      1      
iter:  18  23:55:48  -6.93  -4.86  -461.269112    2      1      
iter:  19  23:59:38  -7.70  -4.82  -461.269175    2      1      

Converged after 19 iterations.

Dipole moment: (-56.668045, -38.796096, -0.105894) |e|*Ang

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

Kinetic:        +90.319542
Potential:     -249.842562
External:        +0.000000
XC:            -324.177946
Entropy (-ST):   -1.820661
Local:          +23.342122
--------------------------
Free energy:   -462.179505
Extrapolated:  -461.269175

Fermi level: -6.45954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52719    0.14732
  0   331     -6.47304    0.11860
  0   332     -6.44415    0.10257
  0   333     -6.41791    0.08831

  1   330     -6.53662    0.30386
  1   331     -6.52230    0.28975
  1   332     -6.50524    0.27213
  1   333     -6.36540    0.12472



Forces in eV/Ang:
  0 O    -0.00014   -0.02095    1.18277
  1 Rh    0.00009   -0.01118   -0.94763
  2 Rh    0.00009    0.00032    1.09864
  3 O    -1.20435   -0.00006   -0.62968
  4 O     1.20426   -0.00006   -0.62961
  5 O     0.00013   -0.00165   -0.68232
  6 O    -0.00007   -0.01931    0.67075
  7 Rh    0.00035    0.01317   -0.04051
  8 Rh   -0.00002   -0.03554    0.40415
  9 O    -1.02012    0.00409    0.04301
 10 O     1.02032    0.00387    0.04334
 11 O    -0.00182   -0.02143   -0.33882
 12 O     0.00029   -0.01253    0.00057
 13 Rh    0.00132   -0.01945    0.00749
 14 Rh   -0.00021   -0.00054   -0.00094
 15 O     0.00862    0.01151    0.00546
 16 O    -0.00494    0.01039    0.00021
 17 O     0.00524   -0.02838    0.02782
 18 O     0.00630    0.02218   -0.00234
 19 Rh   -0.00100    0.02169   -0.00902
 20 Rh   -0.00010    0.06366    0.03746
 21 O     0.00893    0.01569   -0.01229
 22 O     0.00209    0.01191   -0.02071
 23 O    -0.00619    0.01783   -0.00938
 24 O     0.00000   -0.00358    1.20533
 25 Rh    0.00004   -0.01077   -0.92617
 26 Rh    0.00016   -0.00012    1.08606
 27 O    -1.23294    0.01492   -0.63464
 28 O     1.23287    0.01494   -0.63461
 29 O     0.00005    0.00354   -0.64537
 30 O    -0.00030    0.00601    0.74295
 31 Rh    0.00021   -0.00383   -0.02685
 32 Rh    0.00047   -0.02392    0.28442
 33 O    -1.04449    0.00673    0.02705
 34 O     1.04456    0.00660    0.02727
 35 O    -0.00212   -0.02013   -0.39708
 36 O     0.00062   -0.00391    0.00066
 37 Rh    0.00401    0.04972   -0.01353
 38 Rh    0.00014    0.03515   -0.00518
 39 O     0.00105   -0.02443    0.00839
 40 O    -0.00031   -0.02489    0.00646
 41 O    -0.00162    0.00163   -0.00961
 42 O     0.00388    0.00854    0.00416
 43 Rh   -0.00370   -0.03003   -0.01214
 44 Rh    0.01469   -0.03941    0.01064
 45 O     0.00337   -0.02992   -0.01554
 46 O     0.01140   -0.01329   -0.00488
 47 O     0.00647    0.00631   -0.00075
 48 O    -0.00004    0.02530    1.18128
 49 Rh    0.00002    0.02108   -0.93259
 50 Rh    0.00008   -0.00022    1.09911
 51 O    -1.23259   -0.01498   -0.63387
 52 O     1.23255   -0.01500   -0.63384
 53 O    -0.00003   -0.00049   -0.71539
 54 O    -0.00016    0.01352    0.67244
 55 Rh    0.00028   -0.00848   -0.03271
 56 Rh    0.00042    0.05481    0.38676
 57 O    -1.05807   -0.01281    0.03707
 58 O     1.05813   -0.01251    0.03740
 59 O    -0.00189    0.04172   -0.35772
 60 O     0.00026    0.02147    0.00053
 61 Rh    0.00337   -0.02791   -0.00482
 62 Rh    0.00111   -0.02901   -0.00117
 63 O    -0.00253    0.01862    0.00817
 64 O     0.00443    0.02022    0.00770
 65 O     0.00050    0.03205   -0.00817
 66 O     0.00647   -0.00245    0.00187
 67 Rh   -0.00122    0.02690   -0.01091
 68 Rh    0.00600    0.01999    0.02019
 69 O    -0.00552    0.00664    0.01375
 70 O     0.01027   -0.00775    0.00586
 71 O     0.00891    0.00162   -0.00548
 72 N     0.00251   -0.14903   -0.04276
 73 O    -0.00623    0.00504   -0.01156
 74 N     0.00823    0.05059   -0.04083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236868    1.620062   23.162311    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254269    4.727286   22.975038    ( 0.0000,  0.0000,  0.0000)
  74 N      3.226591    1.499015   24.262067    ( 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  00:37:24  -3.95   +inf  -461.269974    3      1      
iter:   2  00:41:15  -4.41  -3.40  -461.297899    3      1      
iter:   3  00:45:02  -4.64  -2.92  -461.276057    3      1      
iter:   4  00:48:50  -5.06  -3.15  -461.271046    3      1      
iter:   5  00:52:37  -5.58  -3.86  -461.270219    2      1      
iter:   6  00:56:24  -5.78  -4.54  -461.270179    2      1      
iter:   7  01:00:13  -5.92  -4.57  -461.270015    2      1      
iter:   8  01:03:59  -6.38  -4.16  -461.270168    2      1      
iter:   9  01:07:44  -6.38  -4.34  -461.270055    2      1      
iter:  10  01:11:31  -6.52  -4.39  -461.270235    2      1      
iter:  11  01:15:14  -6.99  -4.86  -461.270146    2      1      
iter:  12  01:19:00  -7.29  -4.89  -461.270189    2      1      
iter:  13  01:22:47  -7.65  -5.12  -461.270216    2      1      

Converged after 13 iterations.

Dipole moment: (-56.667921, -38.798299, -0.106416) |e|*Ang

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

Kinetic:        +90.172708
Potential:     -249.714632
External:        +0.000000
XC:            -324.161899
Entropy (-ST):   -1.820717
Local:          +23.343965
--------------------------
Free energy:   -462.180574
Extrapolated:  -461.270216

Fermi level: -6.46026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52787    0.14730
  0   331     -6.47381    0.11862
  0   332     -6.44486    0.10257
  0   333     -6.41863    0.08831

  1   330     -6.53721    0.30374
  1   331     -6.52309    0.28982
  1   332     -6.50594    0.27211
  1   333     -6.36613    0.12473



Forces in eV/Ang:
  0 O    -0.00014   -0.02096    1.18247
  1 Rh    0.00009   -0.01099   -0.94899
  2 Rh    0.00009    0.00038    1.09731
  3 O    -1.20427    0.00001   -0.63016
  4 O     1.20418    0.00001   -0.63009
  5 O     0.00013   -0.00159   -0.68251
  6 O    -0.00008   -0.01928    0.67000
  7 Rh    0.00036    0.01341   -0.04147
  8 Rh   -0.00001   -0.03553    0.40340
  9 O    -1.02012    0.00415    0.04236
 10 O     1.02031    0.00393    0.04269
 11 O    -0.00183   -0.02138   -0.33941
 12 O     0.00029   -0.01242    0.00028
 13 Rh    0.00131   -0.01957    0.00774
 14 Rh   -0.00020   -0.00048   -0.00118
 15 O     0.00845    0.01150    0.00514
 16 O    -0.00477    0.01039   -0.00011
 17 O     0.00515   -0.01890    0.02617
 18 O     0.00634    0.02197   -0.00133
 19 Rh   -0.00083    0.02266   -0.00867
 20 Rh    0.00015    0.04368    0.04147
 21 O     0.01229    0.01245   -0.01638
 22 O    -0.00136    0.00894   -0.02438
 23 O    -0.00573    0.01929   -0.00721
 24 O     0.00000   -0.00366    1.20496
 25 Rh    0.00005   -0.01083   -0.92753
 26 Rh    0.00015   -0.00027    1.08466
 27 O    -1.23286    0.01488   -0.63510
 28 O     1.23280    0.01490   -0.63506
 29 O     0.00005    0.00332   -0.64561
 30 O    -0.00030    0.00590    0.74223
 31 Rh    0.00021   -0.00402   -0.02781
 32 Rh    0.00047   -0.02382    0.28384
 33 O    -1.04449    0.00665    0.02645
 34 O     1.04456    0.00653    0.02667
 35 O    -0.00212   -0.02028   -0.39772
 36 O     0.00062   -0.00295    0.00046
 37 Rh    0.00388    0.04680   -0.01385
 38 Rh    0.00015    0.03504   -0.00551
 39 O     0.00108   -0.02459    0.00803
 40 O    -0.00032   -0.02504    0.00611
 41 O    -0.00149    0.00185   -0.00945
 42 O     0.00383    0.00887    0.00508
 43 Rh   -0.00342   -0.03056   -0.00644
 44 Rh    0.01462   -0.04200    0.02769
 45 O     0.00023   -0.03014   -0.00587
 46 O     0.01439   -0.01434    0.00472
 47 O     0.00637    0.00460    0.00254
 48 O    -0.00004    0.02536    1.18090
 49 Rh    0.00002    0.02101   -0.93400
 50 Rh    0.00008   -0.00012    1.09768
 51 O    -1.23252   -0.01500   -0.63442
 52 O     1.23248   -0.01503   -0.63439
 53 O    -0.00003   -0.00047   -0.71550
 54 O    -0.00016    0.01358    0.67180
 55 Rh    0.00028   -0.00857   -0.03369
 56 Rh    0.00043    0.05508    0.38578
 57 O    -1.05811   -0.01281    0.03644
 58 O     1.05817   -0.01252    0.03678
 59 O    -0.00189    0.04183   -0.35828
 60 O     0.00027    0.02191    0.00078
 61 Rh    0.00328   -0.02809   -0.00510
 62 Rh    0.00111   -0.02884   -0.00141
 63 O    -0.00273    0.01866    0.00793
 64 O     0.00464    0.02024    0.00747
 65 O     0.00052    0.03213   -0.00815
 66 O     0.00645   -0.00246    0.00254
 67 Rh   -0.00114    0.02665   -0.00812
 68 Rh    0.00593    0.01751    0.01988
 69 O    -0.00523    0.00692    0.01551
 70 O     0.00981   -0.00695    0.00718
 71 O     0.00895    0.00220   -0.00292
 72 N     0.00218   -0.09525    0.00698
 73 O    -0.00480   -0.00040   -0.02521
 74 N     0.00557    0.05412   -0.05805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237816    1.602098   23.157013    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253548    4.729232   22.975835    ( 0.0000,  0.0000,  0.0000)
  74 N      3.227785    1.501456   24.261335    ( 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  02:29:58  -3.09   +inf  -461.273446    3      1      
iter:   2  02:33:43  -3.72  -3.30  -461.328867    3      1      
iter:   3  02:37:29  -4.14  -2.68  -461.273714    3      1      
iter:   4  02:41:13  -4.50  -3.30  -461.272724    3      1      
iter:   5  02:44:57  -4.85  -3.74  -461.271083    3      1      
iter:   6  02:48:42  -4.93  -3.80  -461.270817    2      1      
iter:   7  02:52:26  -4.89  -3.72  -461.270440    3      1      
iter:   8  02:56:08  -5.26  -3.86  -461.270887    2      1      
iter:   9  02:59:53  -5.63  -4.32  -461.270732    2      1      
iter:  10  03:03:36  -6.06  -3.97  -461.270927    2      1      
iter:  11  03:07:18  -6.44  -4.27  -461.270818    2      1      
iter:  12  03:11:00  -6.45  -4.52  -461.271053    2      1      
iter:  13  03:14:43  -7.01  -4.27  -461.270966    2      1      
iter:  14  03:18:26  -6.98  -4.33  -461.270927    2      1      
iter:  15  03:22:10  -6.74  -4.58  -461.270682    2      1      
iter:  16  03:25:52  -7.12  -4.41  -461.270939    2      1      
iter:  17  03:29:39  -7.27  -4.44  -461.270825    2      1      
iter:  18  03:33:23  -7.77  -5.25  -461.270814    2      1      

Converged after 18 iterations.

Dipole moment: (-56.667688, -38.804762, -0.108150) |e|*Ang

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

Kinetic:        +89.786228
Potential:     -249.404645
External:        +0.000000
XC:            -324.087654
Entropy (-ST):   -1.820871
Local:          +23.345693
--------------------------
Free energy:   -462.181249
Extrapolated:  -461.270814

Fermi level: -6.46163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52927    0.14732
  0   331     -6.47520    0.11864
  0   332     -6.44616    0.10253
  0   333     -6.42008    0.08835

  1   330     -6.53852    0.30368
  1   331     -6.52450    0.28986
  1   332     -6.50729    0.27209
  1   333     -6.36744    0.12467



Forces in eV/Ang:
  0 O    -0.00014   -0.02103    1.18270
  1 Rh    0.00009   -0.01107   -0.94856
  2 Rh    0.00009    0.00037    1.09778
  3 O    -1.20433   -0.00004   -0.63000
  4 O     1.20424   -0.00004   -0.62993
  5 O     0.00012   -0.00158   -0.68251
  6 O    -0.00008   -0.01930    0.67078
  7 Rh    0.00037    0.01326   -0.04075
  8 Rh    0.00002   -0.03574    0.40424
  9 O    -1.02024    0.00409    0.04269
 10 O     1.02042    0.00386    0.04302
 11 O    -0.00184   -0.02137   -0.33903
 12 O     0.00028   -0.01258    0.00050
 13 Rh    0.00125   -0.02170    0.00738
 14 Rh   -0.00020   -0.00017   -0.00010
 15 O     0.00838    0.01127    0.00522
 16 O    -0.00468    0.01016   -0.00002
 17 O     0.00500    0.00670    0.02319
 18 O     0.00625    0.02219   -0.00202
 19 Rh   -0.00104    0.02375   -0.00748
 20 Rh    0.00209   -0.02289    0.04458
 21 O     0.01577    0.00482   -0.02310
 22 O    -0.00472    0.00117   -0.03101
 23 O    -0.00628    0.01667   -0.00896
 24 O     0.00000   -0.00358    1.20521
 25 Rh    0.00005   -0.01063   -0.92706
 26 Rh    0.00015   -0.00021    1.08521
 27 O    -1.23291    0.01491   -0.63494
 28 O     1.23285    0.01493   -0.63490
 29 O     0.00005    0.00305   -0.64559
 30 O    -0.00030    0.00601    0.74297
 31 Rh    0.00020   -0.00395   -0.02709
 32 Rh    0.00046   -0.02279    0.28504
 33 O    -1.04460    0.00672    0.02676
 34 O     1.04468    0.00660    0.02697
 35 O    -0.00212   -0.02015   -0.39734
 36 O     0.00066   -0.00029    0.00088
 37 Rh    0.00350    0.03914   -0.01358
 38 Rh    0.00016    0.03512   -0.00435
 39 O     0.00164   -0.02459    0.00844
 40 O    -0.00086   -0.02501    0.00656
 41 O    -0.00100    0.00223   -0.00905
 42 O     0.00386    0.00876    0.00439
 43 Rh   -0.00322   -0.02980   -0.00803
 44 Rh    0.01384   -0.03812    0.04949
 45 O     0.00129   -0.02684   -0.00624
 46 O     0.01301   -0.01214    0.00343
 47 O     0.00626    0.00630    0.00041
 48 O    -0.00004    0.02530    1.18121
 49 Rh    0.00002    0.02103   -0.93359
 50 Rh    0.00008   -0.00019    1.09822
 51 O    -1.23256   -0.01497   -0.63420
 52 O     1.23252   -0.01500   -0.63416
 53 O    -0.00003   -0.00056   -0.71533
 54 O    -0.00016    0.01351    0.67257
 55 Rh    0.00028   -0.00858   -0.03297
 56 Rh    0.00046    0.05519    0.38597
 57 O    -1.05827   -0.01284    0.03677
 58 O     1.05834   -0.01254    0.03711
 59 O    -0.00190    0.04174   -0.35793
 60 O     0.00027    0.02287    0.00206
 61 Rh    0.00308   -0.02848   -0.00466
 62 Rh    0.00111   -0.02893   -0.00040
 63 O    -0.00283    0.01870    0.00833
 64 O     0.00476    0.02024    0.00790
 65 O     0.00050    0.03166   -0.00703
 66 O     0.00645   -0.00247    0.00176
 67 Rh   -0.00081    0.02616   -0.00761
 68 Rh    0.00585    0.01677    0.02004
 69 O    -0.00418    0.00758    0.01326
 70 O     0.00821   -0.00521    0.00416
 71 O     0.00885    0.00280   -0.00300
 72 N     0.00254   -0.00766    0.34669
 73 O     0.00123   -0.00587   -0.05442
 74 N     0.00592    0.02979   -0.41749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237821    1.602318   23.157392    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253547    4.729154   22.975175    ( 0.0000,  0.0000,  0.0000)
  74 N      3.227820    1.501584   24.260324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:21:10  -5.11   +inf  -461.272153    3      1      
iter:   2  04:24:53  -4.63  -3.45  -461.343163    3      1      
iter:   3  04:28:38  -4.57  -2.66  -461.277123    3      1      
iter:   4  04:32:24  -5.16  -3.10  -461.271291    3      1      
iter:   5  04:36:07  -6.00  -4.03  -461.271807    2      1      
iter:   6  04:39:51  -6.63  -4.08  -461.271540    2      1      
iter:   7  04:43:35  -6.42  -4.18  -461.271556    2      1      
iter:   8  04:47:18  -6.15  -4.25  -461.271480    2      1      
iter:   9  04:51:04  -6.30  -4.18  -461.271203    2      1      
iter:  10  04:54:47  -6.69  -3.91  -461.271313    2      1      
iter:  11  04:58:33  -7.34  -4.57  -461.271355    2      1      
iter:  12  05:02:17  -7.39  -4.63  -461.271290    2      1      
iter:  13  05:06:00  -7.24  -4.83  -461.271262    2      1      
iter:  14  05:09:41  -7.56  -4.93  -461.271296    2      1      

Converged after 14 iterations.

Dipole moment: (-56.667663, -38.803681, -0.107908) |e|*Ang

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

Kinetic:        +90.063668
Potential:     -249.631216
External:        +0.000000
XC:            -324.142677
Entropy (-ST):   -1.820752
Local:          +23.349305
--------------------------
Free energy:   -462.181672
Extrapolated:  -461.271296

Fermi level: -6.46139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52900    0.14730
  0   331     -6.47496    0.11864
  0   332     -6.44593    0.10254
  0   333     -6.41983    0.08835

  1   330     -6.53823    0.30364
  1   331     -6.52426    0.28987
  1   332     -6.50703    0.27207
  1   333     -6.36724    0.12471



Forces in eV/Ang:
  0 O    -0.00014   -0.02106    1.18278
  1 Rh    0.00009   -0.01101   -0.94860
  2 Rh    0.00009    0.00030    1.09745
  3 O    -1.20437   -0.00003   -0.63013
  4 O     1.20428   -0.00002   -0.63006
  5 O     0.00012   -0.00160   -0.68255
  6 O    -0.00008   -0.01935    0.67055
  7 Rh    0.00037    0.01336   -0.04098
  8 Rh    0.00001   -0.03586    0.40415
  9 O    -1.02019    0.00410    0.04259
 10 O     1.02038    0.00388    0.04292
 11 O    -0.00184   -0.02139   -0.33938
 12 O     0.00029   -0.01270    0.00009
 13 Rh    0.00125   -0.02150    0.00678
 14 Rh   -0.00019   -0.00024   -0.00100
 15 O     0.00830    0.01125    0.00485
 16 O    -0.00461    0.01014   -0.00039
 17 O     0.00493    0.00650    0.02442
 18 O     0.00629    0.02219   -0.00175
 19 Rh   -0.00099    0.02392   -0.00942
 20 Rh    0.00220   -0.02343    0.04534
 21 O     0.01548    0.00605   -0.02369
 22 O    -0.00450    0.00251   -0.03159
 23 O    -0.00614    0.01785   -0.01005
 24 O     0.00000   -0.00361    1.20521
 25 Rh    0.00005   -0.01079   -0.92710
 26 Rh    0.00015   -0.00025    1.08480
 27 O    -1.23295    0.01488   -0.63511
 28 O     1.23288    0.01490   -0.63507
 29 O     0.00005    0.00305   -0.64561
 30 O    -0.00030    0.00600    0.74285
 31 Rh    0.00021   -0.00414   -0.02724
 32 Rh    0.00046   -0.02296    0.28495
 33 O    -1.04453    0.00669    0.02668
 34 O     1.04461    0.00657    0.02690
 35 O    -0.00212   -0.02019   -0.39767
 36 O     0.00064   -0.00057    0.00069
 37 Rh    0.00351    0.03938   -0.01400
 38 Rh    0.00017    0.03504   -0.00517
 39 O     0.00159   -0.02457    0.00799
 40 O    -0.00080   -0.02500    0.00611
 41 O    -0.00105    0.00214   -0.00949
 42 O     0.00386    0.00900    0.00461
 43 Rh   -0.00316   -0.02991   -0.00859
 44 Rh    0.01349   -0.03659    0.03417
 45 O     0.00076   -0.02698   -0.00548
 46 O     0.01351   -0.01231    0.00432
 47 O     0.00640    0.00578    0.00097
 48 O    -0.00004    0.02536    1.18126
 49 Rh    0.00002    0.02113   -0.93363
 50 Rh    0.00008   -0.00008    1.09786
 51 O    -1.23259   -0.01496   -0.63439
 52 O     1.23255   -0.01498   -0.63435
 53 O    -0.00003   -0.00053   -0.71536
 54 O    -0.00016    0.01357    0.67237
 55 Rh    0.00028   -0.00849   -0.03315
 56 Rh    0.00045    0.05542    0.38585
 57 O    -1.05820   -0.01282    0.03666
 58 O     1.05827   -0.01253    0.03700
 59 O    -0.00190    0.04180   -0.35825
 60 O     0.00028    0.02337    0.00193
 61 Rh    0.00309   -0.02873   -0.00543
 62 Rh    0.00112   -0.02878   -0.00118
 63 O    -0.00287    0.01870    0.00796
 64 O     0.00481    0.02024    0.00754
 65 O     0.00051    0.03151   -0.00749
 66 O     0.00645   -0.00267    0.00196
 67 Rh   -0.00078    0.02614   -0.00806
 68 Rh    0.00585    0.01677    0.01901
 69 O    -0.00414    0.00739    0.01343
 70 O     0.00817   -0.00546    0.00434
 71 O     0.00890    0.00210   -0.00327
 72 N     0.00721   -0.03784    0.17931
 73 O     0.00078   -0.00405   -0.04073
 74 N     0.01284   -0.00369   -0.22765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237999    1.600684   23.157762    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253494    4.729017   22.974163    ( 0.0000,  0.0000,  0.0000)
  74 N      3.228138    1.502012   24.258012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:04:19  -4.32   +inf  -461.305648    3      1      
iter:   2  06:08:01  -3.23  -2.76  -463.122867    3      1      
iter:   3  06:11:41  -3.44  -1.94  -461.302513    3      1      
iter:   4  06:15:20  -4.20  -2.86  -461.274734    3      1      
iter:   5  06:19:00  -5.05  -3.53  -461.273896    3      1      
iter:   6  06:22:38  -5.33  -3.65  -461.272510    2      1      
iter:   7  06:26:15  -5.61  -3.96  -461.271926    2      1      
iter:   8  06:29:55  -5.56  -3.94  -461.271543    3      1      
iter:   9  06:33:34  -5.62  -4.19  -461.271308    2      1      
iter:  10  06:37:14  -6.34  -4.47  -461.271543    2      1      
iter:  11  06:40:53  -6.50  -4.22  -461.271376    2      1      
iter:  12  06:44:31  -6.94  -4.66  -461.271466    2      1      
iter:  13  06:48:08  -7.26  -4.62  -461.271427    2      1      
iter:  14  06:51:44  -7.19  -4.50  -461.271394    2      1      
iter:  15  06:55:20  -6.98  -4.61  -461.271356    2      1      
iter:  16  06:58:56  -7.40  -4.70  -461.271493    2      1      
iter:  17  07:02:33  -7.37  -4.75  -461.271388    2      1      
iter:  18  07:06:07  -7.45  -4.98  -461.271439    2      1      

Converged after 18 iterations.

Dipole moment: (-56.667666, -38.805738, -0.106254) |e|*Ang

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

Kinetic:        +90.555710
Potential:     -250.019630
External:        +0.000000
XC:            -324.245182
Entropy (-ST):   -1.820621
Local:          +23.347973
--------------------------
Free energy:   -462.181750
Extrapolated:  -461.271439

Fermi level: -6.46021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52780    0.14730
  0   331     -6.47407    0.11880
  0   332     -6.44479    0.10256
  0   333     -6.41862    0.08833

  1   330     -6.53703    0.30362
  1   331     -6.52308    0.28986
  1   332     -6.50579    0.27201
  1   333     -6.36615    0.12479



Forces in eV/Ang:
  0 O    -0.00014   -0.02108    1.18279
  1 Rh    0.00009   -0.01100   -0.94887
  2 Rh    0.00009    0.00028    1.09696
  3 O    -1.20435   -0.00003   -0.63017
  4 O     1.20426   -0.00002   -0.63009
  5 O     0.00012   -0.00162   -0.68199
  6 O    -0.00008   -0.01935    0.67001
  7 Rh    0.00037    0.01337   -0.04134
  8 Rh    0.00002   -0.03592    0.40384
  9 O    -1.02007    0.00410    0.04263
 10 O     1.02026    0.00387    0.04295
 11 O    -0.00184   -0.02144   -0.33921
 12 O     0.00029   -0.01249    0.00029
 13 Rh    0.00124   -0.02196    0.00670
 14 Rh   -0.00019   -0.00028   -0.00155
 15 O     0.00831    0.01122    0.00451
 16 O    -0.00462    0.01011   -0.00073
 17 O     0.00486    0.00899    0.02193
 18 O     0.00628    0.02228   -0.00157
 19 Rh   -0.00099    0.02406   -0.00837
 20 Rh    0.00245   -0.03025    0.04164
 21 O     0.01490    0.00690   -0.02067
 22 O    -0.00391    0.00344   -0.02847
 23 O    -0.00612    0.01754   -0.00717
 24 O     0.00000   -0.00361    1.20522
 25 Rh    0.00005   -0.01083   -0.92738
 26 Rh    0.00015   -0.00026    1.08431
 27 O    -1.23292    0.01486   -0.63515
 28 O     1.23286    0.01488   -0.63511
 29 O     0.00005    0.00303   -0.64513
 30 O    -0.00030    0.00600    0.74230
 31 Rh    0.00021   -0.00426   -0.02765
 32 Rh    0.00046   -0.02292    0.28471
 33 O    -1.04441    0.00668    0.02670
 34 O     1.04448    0.00657    0.02692
 35 O    -0.00212   -0.02020   -0.39756
 36 O     0.00066   -0.00026    0.00036
 37 Rh    0.00348    0.03884   -0.01452
 38 Rh    0.00017    0.03511   -0.00572
 39 O     0.00162   -0.02463    0.00763
 40 O    -0.00083   -0.02505    0.00576
 41 O    -0.00102    0.00226   -0.00977
 42 O     0.00385    0.00893    0.00462
 43 Rh   -0.00314   -0.03012   -0.00722
 44 Rh    0.01327   -0.03683    0.00449
 45 O     0.00041   -0.02939   -0.00043
 46 O     0.01387   -0.01484    0.00943
 47 O     0.00639    0.00491    0.00235
 48 O    -0.00004    0.02537    1.18128
 49 Rh    0.00002    0.02117   -0.93391
 50 Rh    0.00008   -0.00004    1.09737
 51 O    -1.23257   -0.01494   -0.63443
 52 O     1.23253   -0.01497   -0.63439
 53 O    -0.00003   -0.00052   -0.71482
 54 O    -0.00016    0.01356    0.67185
 55 Rh    0.00028   -0.00839   -0.03355
 56 Rh    0.00045    0.05552    0.38552
 57 O    -1.05808   -0.01281    0.03667
 58 O     1.05814   -0.01252    0.03702
 59 O    -0.00190    0.04186   -0.35805
 60 O     0.00029    0.02325    0.00213
 61 Rh    0.00308   -0.02865   -0.00580
 62 Rh    0.00112   -0.02877   -0.00180
 63 O    -0.00281    0.01874    0.00765
 64 O     0.00475    0.02027    0.00723
 65 O     0.00051    0.03144   -0.00825
 66 O     0.00645   -0.00268    0.00202
 67 Rh   -0.00077    0.02644   -0.00862
 68 Rh    0.00585    0.01752    0.02142
 69 O    -0.00399    0.00797    0.01504
 70 O     0.00800   -0.00481    0.00591
 71 O     0.00889    0.00325   -0.00177
 72 N     0.00916    0.01364   -0.23222
 73 O     0.00096   -0.00561   -0.00363
 74 N     0.02129   -0.04345    0.17306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239085    1.587290   23.152356    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252980    4.729376   22.972173    ( 0.0000,  0.0000,  0.0000)
  74 N      3.229866    1.504523   24.254350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:10  -3.24   +inf  -461.338177    3      1      
iter:   2  07:44:50  -2.92  -2.62  -464.739516    3      1      
iter:   3  07:48:30  -3.13  -1.80  -461.327519    3      1      
iter:   4  07:52:08  -3.83  -2.73  -461.275073    3      1      
iter:   5  07:55:46  -4.58  -3.49  -461.273888    3      1      
iter:   6  07:59:25  -4.82  -3.64  -461.271900    2      1      
iter:   7  08:03:04  -5.28  -3.93  -461.271944    2      1      
iter:   8  08:06:43  -5.46  -4.10  -461.271189    2      1      
iter:   9  08:10:22  -5.65  -4.20  -461.271346    2      1      
iter:  10  08:14:01  -5.84  -4.20  -461.271181    2      1      
iter:  11  08:17:42  -6.02  -4.30  -461.271384    2      1      
iter:  12  08:21:22  -6.53  -4.35  -461.271076    2      1      
iter:  13  08:25:01  -6.71  -4.45  -461.271303    2      1      
iter:  14  08:28:40  -6.96  -4.45  -461.271124    2      1      
iter:  15  08:32:20  -7.38  -4.72  -461.271271    2      1      
iter:  16  08:35:59  -7.62  -4.81  -461.271158    2      1      

Converged after 16 iterations.

Dipole moment: (-56.667221, -38.811807, -0.105501) |e|*Ang

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

Kinetic:        +90.672522
Potential:     -250.102970
External:        +0.000000
XC:            -324.272895
Entropy (-ST):   -1.820658
Local:          +23.342513
--------------------------
Free energy:   -462.181487
Extrapolated:  -461.271158

Fermi level: -6.45959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52723    0.14732
  0   331     -6.47291    0.11850
  0   332     -6.44408    0.10251
  0   333     -6.41810    0.08838

  1   330     -6.53631    0.30352
  1   331     -6.52261    0.29002
  1   332     -6.50523    0.27207
  1   333     -6.36553    0.12479



Forces in eV/Ang:
  0 O    -0.00014   -0.02118    1.18210
  1 Rh    0.00008   -0.01104   -0.94908
  2 Rh    0.00009    0.00025    1.09702
  3 O    -1.20449   -0.00004   -0.63008
  4 O     1.20440   -0.00003   -0.63001
  5 O     0.00012   -0.00157   -0.68312
  6 O    -0.00008   -0.01936    0.67075
  7 Rh    0.00038    0.01331   -0.04119
  8 Rh    0.00004   -0.03613    0.40427
  9 O    -1.02027    0.00408    0.04246
 10 O     1.02045    0.00385    0.04278
 11 O    -0.00185   -0.02144   -0.33923
 12 O     0.00028   -0.01271    0.00088
 13 Rh    0.00118   -0.02266    0.00777
 14 Rh   -0.00020   -0.00015    0.00006
 15 O     0.00819    0.01099    0.00495
 16 O    -0.00449    0.00989   -0.00028
 17 O     0.00475    0.02883    0.01880
 18 O     0.00626    0.02213   -0.00077
 19 Rh   -0.00061    0.02394   -0.01045
 20 Rh    0.00300   -0.07577    0.02432
 21 O     0.02216   -0.00260   -0.03311
 22 O    -0.01109   -0.00554   -0.03974
 23 O    -0.00536    0.01816   -0.00556
 24 O    -0.00000   -0.00359    1.20450
 25 Rh    0.00006   -0.01074   -0.92756
 26 Rh    0.00015   -0.00024    1.08434
 27 O    -1.23307    0.01486   -0.63511
 28 O     1.23300    0.01488   -0.63506
 29 O     0.00005    0.00277   -0.64621
 30 O    -0.00029    0.00600    0.74305
 31 Rh    0.00020   -0.00427   -0.02745
 32 Rh    0.00045   -0.02212    0.28538
 33 O    -1.04460    0.00668    0.02651
 34 O     1.04468    0.00657    0.02673
 35 O    -0.00212   -0.02015   -0.39742
 36 O     0.00068    0.00184    0.00100
 37 Rh    0.00318    0.03299   -0.01463
 38 Rh    0.00017    0.03513   -0.00453
 39 O     0.00177   -0.02469    0.00815
 40 O    -0.00096   -0.02510    0.00631
 41 O    -0.00068    0.00297   -0.00760
 42 O     0.00378    0.00894    0.00539
 43 Rh   -0.00260   -0.02883   -0.00498
 44 Rh    0.01281   -0.03881   -0.04217
 45 O    -0.00083   -0.02795    0.00035
 46 O     0.01504   -0.01485    0.01029
 47 O     0.00606    0.00502    0.00433
 48 O    -0.00004    0.02541    1.18063
 49 Rh    0.00002    0.02122   -0.93414
 50 Rh    0.00008   -0.00004    1.09744
 51 O    -1.23270   -0.01492   -0.63436
 52 O     1.23266   -0.01495   -0.63433
 53 O    -0.00004   -0.00059   -0.71582
 54 O    -0.00016    0.01357    0.67258
 55 Rh    0.00028   -0.00839   -0.03337
 56 Rh    0.00047    0.05569    0.38552
 57 O    -1.05834   -0.01281    0.03648
 58 O     1.05841   -0.01252    0.03683
 59 O    -0.00191    0.04183   -0.35803
 60 O     0.00029    0.02437    0.00358
 61 Rh    0.00291   -0.02931   -0.00500
 62 Rh    0.00111   -0.02863   -0.00034
 63 O    -0.00309    0.01876    0.00828
 64 O     0.00505    0.02026    0.00788
 65 O     0.00051    0.03131   -0.00644
 66 O     0.00642   -0.00263    0.00275
 67 Rh   -0.00061    0.02587   -0.00888
 68 Rh    0.00570    0.01651    0.01556
 69 O    -0.00400    0.00696    0.01305
 70 O     0.00767   -0.00489    0.00312
 71 O     0.00887    0.00314   -0.00002
 72 N    -0.01337    0.16391   -0.16184
 73 O     0.00399   -0.01000    0.05747
 74 N     0.02580   -0.01133    0.10591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239654    1.577822   23.149233    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252591    4.730229   22.972442    ( 0.0000,  0.0000,  0.0000)
  74 N      3.231363    1.506122   24.250846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:27:38  -3.53   +inf  -461.278311    3      1      
iter:   2  09:31:19  -3.71  -3.05  -461.755961    2      1      
iter:   3  09:35:01  -3.97  -2.21  -461.271537    2      1      
iter:   4  09:38:40  -4.55  -3.53  -461.271113    3      1      
iter:   5  09:42:19  -5.14  -3.91  -461.270997    2      1      
iter:   6  09:45:59  -5.25  -3.91  -461.270458    2      1      
iter:   7  09:49:40  -5.29  -4.22  -461.270443    2      1      
iter:   8  09:53:19  -5.53  -4.09  -461.269960    2      1      
iter:   9  09:56:57  -6.19  -4.24  -461.270292    2      1      
iter:  10  10:00:35  -6.43  -4.47  -461.270312    2      1      
iter:  11  10:04:16  -6.59  -4.65  -461.270143    2      1      
iter:  12  10:08:06  -6.84  -4.53  -461.270193    2      1      
iter:  13  10:11:45  -7.24  -4.36  -461.270228    2      1      
iter:  14  10:15:23  -7.40  -4.70  -461.270179    2      1      
iter:  15  10:19:03  -7.35  -4.50  -461.270205    2      1      
iter:  16  10:22:42  -7.49  -4.65  -461.270337    2      1      

Converged after 16 iterations.

Dipole moment: (-56.667155, -38.815306, -0.106010) |e|*Ang

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

Kinetic:        +90.927082
Potential:     -250.310790
External:        +0.000000
XC:            -324.322243
Entropy (-ST):   -1.820452
Local:          +23.345840
--------------------------
Free energy:   -462.180563
Extrapolated:  -461.270337

Fermi level: -6.45999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52752    0.14726
  0   331     -6.47360    0.11866
  0   332     -6.44451    0.10253
  0   333     -6.41851    0.08839

  1   330     -6.53660    0.30342
  1   331     -6.52296    0.28997
  1   332     -6.50549    0.27193
  1   333     -6.36603    0.12488



Forces in eV/Ang:
  0 O    -0.00014   -0.02115    1.18234
  1 Rh    0.00008   -0.01100   -0.94906
  2 Rh    0.00009    0.00041    1.09700
  3 O    -1.20432   -0.00002   -0.63030
  4 O     1.20423   -0.00002   -0.63023
  5 O     0.00012   -0.00147   -0.68221
  6 O    -0.00008   -0.01933    0.67055
  7 Rh    0.00039    0.01336   -0.04105
  8 Rh    0.00005   -0.03590    0.40430
  9 O    -1.02001    0.00410    0.04233
 10 O     1.02019    0.00387    0.04265
 11 O    -0.00185   -0.02123   -0.33938
 12 O     0.00029   -0.01267   -0.00003
 13 Rh    0.00120   -0.02321    0.00618
 14 Rh   -0.00019    0.00056   -0.00103
 15 O     0.00830    0.01093    0.00394
 16 O    -0.00460    0.00983   -0.00129
 17 O     0.00456    0.04325    0.01437
 18 O     0.00622    0.02273   -0.00130
 19 Rh   -0.00079    0.02478   -0.01344
 20 Rh    0.00398   -0.11518    0.02214
 21 O     0.02325   -0.00462   -0.03648
 22 O    -0.01219   -0.00774   -0.04339
 23 O    -0.00579    0.01773   -0.00691
 24 O    -0.00000   -0.00358    1.20479
 25 Rh    0.00006   -0.01053   -0.92751
 26 Rh    0.00015   -0.00027    1.08445
 27 O    -1.23289    0.01492   -0.63522
 28 O     1.23283    0.01494   -0.63518
 29 O     0.00005    0.00257   -0.64533
 30 O    -0.00030    0.00602    0.74278
 31 Rh    0.00020   -0.00400   -0.02729
 32 Rh    0.00045   -0.02171    0.28578
 33 O    -1.04431    0.00675    0.02652
 34 O     1.04439    0.00665    0.02673
 35 O    -0.00211   -0.02018   -0.39761
 36 O     0.00068    0.00335    0.00025
 37 Rh    0.00302    0.02947   -0.01614
 38 Rh    0.00018    0.03504   -0.00547
 39 O     0.00216   -0.02467    0.00743
 40 O    -0.00134   -0.02506    0.00562
 41 O    -0.00049    0.00307   -0.00945
 42 O     0.00380    0.00878    0.00499
 43 Rh   -0.00253   -0.02792   -0.00693
 44 Rh    0.01223   -0.03685   -0.02882
 45 O    -0.00042   -0.02702    0.00463
 46 O     0.01439   -0.01435    0.01385
 47 O     0.00614    0.00505    0.00257
 48 O    -0.00004    0.02534    1.18086
 49 Rh    0.00003    0.02103   -0.93414
 50 Rh    0.00008   -0.00017    1.09741
 51 O    -1.23253   -0.01499   -0.63449
 52 O     1.23249   -0.01502   -0.63446
 53 O    -0.00004   -0.00066   -0.71485
 54 O    -0.00016    0.01352    0.67240
 55 Rh    0.00028   -0.00875   -0.03324
 56 Rh    0.00049    0.05554    0.38526
 57 O    -1.05809   -0.01292    0.03645
 58 O     1.05816   -0.01263    0.03681
 59 O    -0.00191    0.04167   -0.35817
 60 O     0.00030    0.02505    0.00352
 61 Rh    0.00281   -0.03049   -0.00645
 62 Rh    0.00111   -0.02908   -0.00154
 63 O    -0.00303    0.01869    0.00761
 64 O     0.00500    0.02017    0.00723
 65 O     0.00051    0.03076   -0.00765
 66 O     0.00641   -0.00303    0.00211
 67 Rh   -0.00042    0.02520   -0.01027
 68 Rh    0.00565    0.01597    0.01645
 69 O    -0.00292    0.00701    0.01332
 70 O     0.00630   -0.00432    0.00295
 71 O     0.00885    0.00318   -0.00095
 72 N    -0.00344    0.14068   -0.29771
 73 O     0.00605   -0.00996    0.04036
 74 N     0.04138   -0.06755    0.29210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240459    1.565006   23.144428    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252069    4.731288   22.972713    ( 0.0000,  0.0000,  0.0000)
  74 N      3.233458    1.508330   24.246689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:20:20  -3.27   +inf  -461.313821    3      1      
iter:   2  11:24:03  -3.04  -2.68  -463.941141    3      1      
iter:   3  11:27:42  -3.34  -1.85  -461.284865    3      1      
iter:   4  11:31:22  -4.00  -3.04  -461.274937    3      1      
iter:   5  11:35:03  -4.48  -3.25  -461.269792    2      1      
iter:   6  11:38:43  -4.97  -3.78  -461.269595    2      1      
iter:   7  11:42:22  -5.15  -3.79  -461.268211    2      1      
iter:   8  11:46:02  -5.58  -4.24  -461.268602    2      1      
iter:   9  11:49:42  -5.67  -3.94  -461.268166    2      1      
iter:  10  11:53:21  -5.76  -4.20  -461.268057    2      1      
iter:  11  11:57:00  -5.99  -4.44  -461.267985    2      1      
iter:  12  12:00:39  -6.48  -3.96  -461.268190    2      1      
iter:  13  12:04:20  -6.86  -4.57  -461.268006    2      1      
iter:  14  12:08:00  -7.05  -4.52  -461.268054    2      1      
iter:  15  12:11:38  -7.25  -4.60  -461.268192    2      1      
iter:  16  12:15:16  -7.31  -4.89  -461.268085    2      1      
iter:  17  12:18:49  -7.32  -4.71  -461.268179    2      1      
iter:  18  12:22:23  -7.93  -5.05  -461.268165    2      1      

Converged after 18 iterations.

Dipole moment: (-56.667036, -38.820549, -0.107603) |e|*Ang

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

Kinetic:        +90.994145
Potential:     -250.355598
External:        +0.000000
XC:            -324.341805
Entropy (-ST):   -1.820581
Local:          +23.345383
--------------------------
Free energy:   -462.178456
Extrapolated:  -461.268165

Fermi level: -6.46106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52865    0.14729
  0   331     -6.47456    0.11860
  0   332     -6.44552    0.10250
  0   333     -6.41965    0.08843

  1   330     -6.53770    0.30344
  1   331     -6.52400    0.28993
  1   332     -6.50653    0.27189
  1   333     -6.36705    0.12484



Forces in eV/Ang:
  0 O    -0.00014   -0.02122    1.18243
  1 Rh    0.00007   -0.01100   -0.94822
  2 Rh    0.00009    0.00039    1.09771
  3 O    -1.20447   -0.00003   -0.63035
  4 O     1.20438   -0.00002   -0.63028
  5 O     0.00012   -0.00147   -0.68257
  6 O    -0.00008   -0.01931    0.67114
  7 Rh    0.00040    0.01335   -0.04053
  8 Rh    0.00007   -0.03606    0.40494
  9 O    -1.02012    0.00409    0.04271
 10 O     1.02029    0.00386    0.04304
 11 O    -0.00186   -0.02126   -0.33906
 12 O     0.00029   -0.01268   -0.00017
 13 Rh    0.00119   -0.02409    0.00640
 14 Rh   -0.00020    0.00071   -0.00027
 15 O     0.00827    0.01076    0.00394
 16 O    -0.00455    0.00966   -0.00127
 17 O     0.00440    0.06269    0.00666
 18 O     0.00616    0.02277   -0.00149
 19 Rh   -0.00089    0.02570   -0.00975
 20 Rh    0.00478   -0.16704    0.01529
 21 O     0.02568   -0.00944   -0.03936
 22 O    -0.01453   -0.01263   -0.04622
 23 O    -0.00616    0.01621   -0.00524
 24 O    -0.00000   -0.00356    1.20488
 25 Rh    0.00006   -0.01045   -0.92667
 26 Rh    0.00015   -0.00025    1.08515
 27 O    -1.23304    0.01492   -0.63529
 28 O     1.23297    0.01494   -0.63524
 29 O     0.00005    0.00233   -0.64580
 30 O    -0.00029    0.00604    0.74334
 31 Rh    0.00020   -0.00413   -0.02674
 32 Rh    0.00045   -0.02100    0.28682
 33 O    -1.04441    0.00674    0.02688
 34 O     1.04449    0.00664    0.02709
 35 O    -0.00211   -0.02015   -0.39729
 36 O     0.00071    0.00594   -0.00021
 37 Rh    0.00279    0.02301   -0.01645
 38 Rh    0.00019    0.03506   -0.00467
 39 O     0.00264   -0.02476    0.00753
 40 O    -0.00179   -0.02513    0.00576
 41 O    -0.00018    0.00339   -0.00897
 42 O     0.00381    0.00871    0.00473
 43 Rh   -0.00233   -0.02743   -0.00484
 44 Rh    0.01156   -0.03565   -0.01965
 45 O     0.00010   -0.02615    0.00756
 46 O     0.01364   -0.01422    0.01603
 47 O     0.00608    0.00521    0.00278
 48 O    -0.00004    0.02534    1.18099
 49 Rh    0.00003    0.02107   -0.93336
 50 Rh    0.00008   -0.00017    1.09812
 51 O    -1.23268   -0.01498   -0.63454
 52 O     1.23263   -0.01501   -0.63450
 53 O    -0.00004   -0.00069   -0.71514
 54 O    -0.00016    0.01348    0.67298
 55 Rh    0.00028   -0.00868   -0.03272
 56 Rh    0.00051    0.05568    0.38550
 57 O    -1.05824   -0.01292    0.03678
 58 O     1.05831   -0.01263    0.03714
 59 O    -0.00191    0.04169   -0.35781
 60 O     0.00030    0.02540    0.00404
 61 Rh    0.00267   -0.03059   -0.00628
 62 Rh    0.00111   -0.02898   -0.00079
 63 O    -0.00297    0.01878    0.00781
 64 O     0.00496    0.02023    0.00747
 65 O     0.00049    0.03062   -0.00605
 66 O     0.00641   -0.00298    0.00174
 67 Rh   -0.00018    0.02496   -0.00875
 68 Rh    0.00558    0.01594    0.01902
 69 O    -0.00218    0.00750    0.01269
 70 O     0.00518   -0.00306    0.00172
 71 O     0.00876    0.00436    0.00050
 72 N    -0.00503    0.22215   -0.33771
 73 O     0.00915   -0.01314    0.03201
 74 N     0.03430   -0.10080    0.34351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240871    1.559082   23.138894    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251789    4.731792   22.973612    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235701    1.509628   24.243207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:23:17  -3.70   +inf  -461.281458    2      1      
iter:   2  13:26:58  -3.68  -3.01  -461.849246    2      1      
iter:   3  13:30:38  -3.87  -2.16  -461.274743    2      1      
iter:   4  13:34:22  -4.79  -3.26  -461.268027    3      1      
iter:   5  13:38:01  -5.31  -3.99  -461.267953    2      1      
iter:   6  13:41:42  -5.65  -4.03  -461.267606    2      1      
iter:   7  13:45:23  -5.99  -4.35  -461.267306    2      1      
iter:   8  13:49:01  -5.94  -4.12  -461.266959    2      1      
iter:   9  13:52:42  -5.80  -4.08  -461.267163    2      1      
iter:  10  13:56:24  -6.14  -4.50  -461.267212    2      1      
iter:  11  14:00:05  -6.63  -4.67  -461.267120    2      1      
iter:  12  14:03:45  -7.00  -4.69  -461.267353    2      1      
iter:  13  14:07:24  -7.20  -4.56  -461.267296    2      1      
iter:  14  14:11:06  -7.40  -4.84  -461.267265    2      1      

Converged after 14 iterations.

Dipole moment: (-56.666907, -38.822451, -0.108865) |e|*Ang

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

Kinetic:        +90.737947
Potential:     -250.142622
External:        +0.000000
XC:            -324.295009
Entropy (-ST):   -1.820592
Local:          +23.342714
--------------------------
Free energy:   -462.177561
Extrapolated:  -461.267265

Fermi level: -6.46279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53032    0.14727
  0   331     -6.47665    0.11880
  0   332     -6.44729    0.10252
  0   333     -6.42138    0.08843

  1   330     -6.53933    0.30335
  1   331     -6.52584    0.29005
  1   332     -6.50823    0.27186
  1   333     -6.36893    0.12497



Forces in eV/Ang:
  0 O    -0.00014   -0.02128    1.18260
  1 Rh    0.00007   -0.01105   -0.95030
  2 Rh    0.00009    0.00036    1.09613
  3 O    -1.20411   -0.00003   -0.63011
  4 O     1.20403   -0.00003   -0.63004
  5 O     0.00012   -0.00145   -0.68264
  6 O    -0.00009   -0.01938    0.66962
  7 Rh    0.00040    0.01336   -0.04142
  8 Rh    0.00007   -0.03622    0.40432
  9 O    -1.02007    0.00410    0.04227
 10 O     1.02024    0.00387    0.04260
 11 O    -0.00186   -0.02129   -0.33948
 12 O     0.00029   -0.01269   -0.00033
 13 Rh    0.00128   -0.02326    0.00570
 14 Rh   -0.00019    0.00056   -0.00060
 15 O     0.00809    0.01062    0.00411
 16 O    -0.00438    0.00952   -0.00112
 17 O     0.00450    0.07167   -0.00002
 18 O     0.00617    0.02241   -0.00118
 19 Rh   -0.00063    0.02578   -0.01352
 20 Rh    0.00322   -0.18929    0.00412
 21 O     0.03043   -0.01454   -0.04916
 22 O    -0.01937   -0.01764   -0.05572
 23 O    -0.00559    0.01691   -0.00639
 24 O    -0.00000   -0.00356    1.20505
 25 Rh    0.00006   -0.01038   -0.92872
 26 Rh    0.00015   -0.00025    1.08356
 27 O    -1.23268    0.01493   -0.63507
 28 O     1.23261    0.01495   -0.63503
 29 O     0.00005    0.00215   -0.64585
 30 O    -0.00029    0.00607    0.74184
 31 Rh    0.00020   -0.00414   -0.02761
 32 Rh    0.00045   -0.02050    0.28630
 33 O    -1.04433    0.00673    0.02647
 34 O     1.04441    0.00663    0.02669
 35 O    -0.00211   -0.02015   -0.39781
 36 O     0.00068    0.00729    0.00004
 37 Rh    0.00274    0.01894   -0.01803
 38 Rh    0.00020    0.03496   -0.00525
 39 O     0.00276   -0.02479    0.00758
 40 O    -0.00190   -0.02514    0.00582
 41 O    -0.00001    0.00367   -0.00831
 42 O     0.00375    0.00866    0.00523
 43 Rh   -0.00196   -0.02728   -0.00433
 44 Rh    0.01135   -0.03606   -0.00070
 45 O     0.00026   -0.02447    0.00980
 46 O     0.01328   -0.01320    0.01796
 47 O     0.00603    0.00496    0.00132
 48 O    -0.00004    0.02538    1.18120
 49 Rh    0.00003    0.02109   -0.93542
 50 Rh    0.00008   -0.00015    1.09654
 51 O    -1.23232   -0.01499   -0.63431
 52 O     1.23227   -0.01501   -0.63427
 53 O    -0.00004   -0.00065   -0.71507
 54 O    -0.00016    0.01352    0.67145
 55 Rh    0.00027   -0.00870   -0.03365
 56 Rh    0.00051    0.05567    0.38460
 57 O    -1.05822   -0.01292    0.03633
 58 O     1.05830   -0.01263    0.03669
 59 O    -0.00191    0.04173   -0.35829
 60 O     0.00028    0.02549    0.00470
 61 Rh    0.00261   -0.03065   -0.00709
 62 Rh    0.00111   -0.02862   -0.00110
 63 O    -0.00311    0.01884    0.00799
 64 O     0.00511    0.02027    0.00765
 65 O     0.00053    0.03068   -0.00555
 66 O     0.00637   -0.00249    0.00210
 67 Rh   -0.00007    0.02496   -0.01028
 68 Rh    0.00548    0.01473    0.01511
 69 O    -0.00196    0.00728    0.01213
 70 O     0.00475   -0.00275    0.00073
 71 O     0.00881    0.00421   -0.00125
 72 N    -0.00540    0.20712   -0.09775
 73 O     0.01037   -0.01680    0.00679
 74 N     0.01530   -0.09819    0.13212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241335    1.552516   23.133808    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251493    4.732299   22.974287    ( 0.0000,  0.0000,  0.0000)
  74 N      3.237811    1.510964   24.239501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:08  -3.65   +inf  -461.312779    2      1      
iter:   2  15:34:49  -3.10  -2.69  -463.921158    2      1      
iter:   3  15:38:30  -3.38  -1.84  -461.271940    2      1      
iter:   4  15:42:12  -4.14  -3.34  -461.266585    3      1      
iter:   5  15:45:52  -4.60  -3.67  -461.266506    3      1      
iter:   6  15:49:34  -5.22  -3.91  -461.266377    2      1      
iter:   7  15:53:13  -5.47  -4.12  -461.265596    2      1      
iter:   8  15:56:50  -5.92  -4.17  -461.265609    2      1      
iter:   9  16:00:29  -6.15  -4.28  -461.265525    2      1      
iter:  10  16:04:09  -6.29  -4.35  -461.265510    2      1      
iter:  11  16:07:47  -6.31  -4.56  -461.265638    2      1      
iter:  12  16:11:25  -6.95  -4.41  -461.265532    2      1      
iter:  13  16:15:04  -6.97  -4.54  -461.265448    2      1      
iter:  14  16:18:43  -7.55  -4.61  -461.265597    2      1      

Converged after 14 iterations.

Dipole moment: (-56.666810, -38.824318, -0.110774) |e|*Ang

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

Kinetic:        +90.582817
Potential:     -250.011137
External:        +0.000000
XC:            -324.269942
Entropy (-ST):   -1.820469
Local:          +23.342900
--------------------------
Free energy:   -462.175831
Extrapolated:  -461.265597

Fermi level: -6.46424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53170    0.14723
  0   331     -6.47822    0.11887
  0   332     -6.44877    0.10254
  0   333     -6.42286    0.08845

  1   330     -6.54071    0.30328
  1   331     -6.52724    0.29000
  1   332     -6.50957    0.27175
  1   333     -6.37047    0.12505



Forces in eV/Ang:
  0 O    -0.00014   -0.02130    1.18324
  1 Rh    0.00007   -0.01103   -0.94858
  2 Rh    0.00009    0.00039    1.09674
  3 O    -1.20443   -0.00003   -0.62966
  4 O     1.20434   -0.00003   -0.62959
  5 O     0.00012   -0.00138   -0.68224
  6 O    -0.00009   -0.01935    0.66993
  7 Rh    0.00041    0.01339   -0.04115
  8 Rh    0.00008   -0.03620    0.40501
  9 O    -1.01982    0.00409    0.04222
 10 O     1.01999    0.00387    0.04255
 11 O    -0.00187   -0.02120   -0.33949
 12 O     0.00028   -0.01277   -0.00038
 13 Rh    0.00133   -0.02205    0.00609
 14 Rh   -0.00018    0.00075   -0.00096
 15 O     0.00812    0.01059    0.00342
 16 O    -0.00440    0.00948   -0.00182
 17 O     0.00450    0.08222   -0.00686
 18 O     0.00621    0.02264   -0.00098
 19 Rh   -0.00033    0.02641   -0.01589
 20 Rh    0.00208   -0.21299   -0.00458
 21 O     0.03447   -0.01980   -0.05604
 22 O    -0.02351   -0.02272   -0.06225
 23 O    -0.00512    0.01754   -0.00725
 24 O    -0.00000   -0.00355    1.20572
 25 Rh    0.00006   -0.01027   -0.92691
 26 Rh    0.00015   -0.00027    1.08419
 27 O    -1.23301    0.01492   -0.63460
 28 O     1.23294    0.01494   -0.63455
 29 O     0.00006    0.00197   -0.64547
 30 O    -0.00029    0.00607    0.74217
 31 Rh    0.00020   -0.00416   -0.02731
 32 Rh    0.00044   -0.02005    0.28707
 33 O    -1.04408    0.00673    0.02643
 34 O     1.04417    0.00663    0.02665
 35 O    -0.00211   -0.02014   -0.39781
 36 O     0.00067    0.00896    0.00000
 37 Rh    0.00265    0.01409   -0.01818
 38 Rh    0.00020    0.03500   -0.00578
 39 O     0.00304   -0.02483    0.00685
 40 O    -0.00217   -0.02515    0.00509
 41 O     0.00017    0.00395   -0.00841
 42 O     0.00370    0.00871    0.00537
 43 Rh   -0.00157   -0.02739   -0.00334
 44 Rh    0.01111   -0.03736    0.01689
 45 O    -0.00039   -0.02302    0.01350
 46 O     0.01372   -0.01250    0.02141
 47 O     0.00598    0.00460    0.00093
 48 O    -0.00004    0.02537    1.18183
 49 Rh    0.00003    0.02102   -0.93367
 50 Rh    0.00008   -0.00016    1.09715
 51 O    -1.23263   -0.01498   -0.63384
 52 O     1.23259   -0.01500   -0.63380
 53 O    -0.00004   -0.00067   -0.71466
 54 O    -0.00017    0.01349    0.67178
 55 Rh    0.00027   -0.00875   -0.03334
 56 Rh    0.00053    0.05557    0.38512
 57 O    -1.05803   -0.01293    0.03627
 58 O     1.05811   -0.01264    0.03663
 59 O    -0.00191    0.04166   -0.35826
 60 O     0.00027    0.02543    0.00506
 61 Rh    0.00254   -0.03085   -0.00747
 62 Rh    0.00111   -0.02871   -0.00160
 63 O    -0.00321    0.01879    0.00737
 64 O     0.00521    0.02020    0.00704
 65 O     0.00055    0.03045   -0.00573
 66 O     0.00635   -0.00272    0.00217
 67 Rh    0.00007    0.02486   -0.01088
 68 Rh    0.00536    0.01374    0.01330
 69 O    -0.00151    0.00733    0.01236
 70 O     0.00408   -0.00217    0.00056
 71 O     0.00887    0.00416   -0.00159
 72 N    -0.01970    0.24748    0.11369
 73 O     0.01177   -0.01934   -0.01402
 74 N    -0.00406   -0.10393   -0.01197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241449    1.550148   23.130273    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251360    4.732263   22.974661    ( 0.0000,  0.0000,  0.0000)
  74 N      3.239757    1.511649   24.235459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:08  -3.89   +inf  -461.409398    3      1      
iter:   2  17:31:50  -2.62  -2.45  -468.797768    3      1      
iter:   3  17:35:30  -2.91  -1.65  -461.373985    3      1      
iter:   4  17:39:09  -3.52  -2.57  -461.276876    3      1      
iter:   5  17:42:47  -4.18  -3.17  -461.268728    2      1      
iter:   6  17:46:28  -4.65  -3.50  -461.267197    2      1      
iter:   7  17:50:08  -4.86  -3.65  -461.264678    2      1      
iter:   8  17:53:49  -5.66  -4.22  -461.265170    2      1      
iter:   9  17:57:28  -5.95  -3.97  -461.264775    2      1      
iter:  10  18:01:07  -6.33  -4.37  -461.264714    2      1      
iter:  11  18:04:46  -6.44  -4.38  -461.264672    2      1      
iter:  12  18:08:27  -6.59  -4.31  -461.264422    2      1      
iter:  13  18:12:08  -7.05  -4.38  -461.264487    2      1      
iter:  14  18:15:46  -7.38  -4.61  -461.264529    2      1      
iter:  15  18:19:28  -7.53  -4.74  -461.264450    2      1      

Converged after 15 iterations.

Dipole moment: (-56.666829, -38.824451, -0.112232) |e|*Ang

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

Kinetic:        +90.753206
Potential:     -250.147735
External:        +0.000000
XC:            -324.304420
Entropy (-ST):   -1.820655
Local:          +23.344826
--------------------------
Free energy:   -462.174778
Extrapolated:  -461.264450

Fermi level: -6.46505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53256    0.14725
  0   331     -6.47846    0.11855
  0   332     -6.44948    0.10248
  0   333     -6.42377    0.08850

  1   330     -6.54159    0.30334
  1   331     -6.52810    0.29004
  1   332     -6.51042    0.27179
  1   333     -6.37116    0.12494



Forces in eV/Ang:
  0 O    -0.00014   -0.02132    1.18345
  1 Rh    0.00006   -0.01096   -0.94762
  2 Rh    0.00009    0.00033    1.09779
  3 O    -1.20476   -0.00001   -0.62960
  4 O     1.20467   -0.00000   -0.62953
  5 O     0.00011   -0.00139   -0.68297
  6 O    -0.00009   -0.01935    0.67045
  7 Rh    0.00041    0.01360   -0.04100
  8 Rh    0.00009   -0.03637    0.40542
  9 O    -1.02013    0.00414    0.04260
 10 O     1.02029    0.00391    0.04293
 11 O    -0.00187   -0.02129   -0.33918
 12 O     0.00029   -0.01293    0.00029
 13 Rh    0.00142   -0.02040    0.00819
 14 Rh   -0.00017    0.00068    0.00064
 15 O     0.00788    0.01063    0.00417
 16 O    -0.00415    0.00950   -0.00108
 17 O     0.00479    0.08618   -0.00924
 18 O     0.00623    0.02241   -0.00041
 19 Rh   -0.00031    0.02656   -0.01481
 20 Rh    0.00050   -0.22444   -0.01697
 21 O     0.03558   -0.02180   -0.05858
 22 O    -0.02469   -0.02499   -0.06513
 23 O    -0.00524    0.01723   -0.01049
 24 O    -0.00000   -0.00357    1.20584
 25 Rh    0.00006   -0.01039   -0.92598
 26 Rh    0.00015   -0.00035    1.08513
 27 O    -1.23333    0.01487   -0.63458
 28 O     1.23326    0.01489   -0.63454
 29 O     0.00006    0.00183   -0.64637
 30 O    -0.00029    0.00605    0.74268
 31 Rh    0.00020   -0.00452   -0.02716
 32 Rh    0.00045   -0.02001    0.28760
 33 O    -1.04439    0.00663    0.02675
 34 O     1.04448    0.00653    0.02697
 35 O    -0.00212   -0.02027   -0.39754
 36 O     0.00065    0.00966    0.00101
 37 Rh    0.00269    0.01052   -0.01640
 38 Rh    0.00021    0.03470   -0.00406
 39 O     0.00313   -0.02498    0.00768
 40 O    -0.00225   -0.02529    0.00591
 41 O     0.00025    0.00390   -0.00667
 42 O     0.00372    0.00871    0.00576
 43 Rh   -0.00145   -0.02671   -0.00382
 44 Rh    0.01085   -0.03515    0.03208
 45 O     0.00049   -0.02043    0.00816
 46 O     0.01271   -0.00993    0.01555
 47 O     0.00604    0.00519    0.00001
 48 O    -0.00004    0.02540    1.18200
 49 Rh    0.00003    0.02110   -0.93281
 50 Rh    0.00008   -0.00002    1.09814
 51 O    -1.23294   -0.01495   -0.63386
 52 O     1.23289   -0.01497   -0.63382
 53 O    -0.00004   -0.00058   -0.71544
 54 O    -0.00016    0.01352    0.67231
 55 Rh    0.00027   -0.00861   -0.03326
 56 Rh    0.00053    0.05583    0.38536
 57 O    -1.05837   -0.01288    0.03654
 58 O     1.05845   -0.01259    0.03690
 59 O    -0.00192    0.04186   -0.35794
 60 O     0.00024    0.02555    0.00595
 61 Rh    0.00253   -0.03044   -0.00617
 62 Rh    0.00111   -0.02830    0.00010
 63 O    -0.00331    0.01888    0.00830
 64 O     0.00532    0.02028    0.00798
 65 O     0.00055    0.03062   -0.00306
 66 O     0.00635   -0.00256    0.00262
 67 Rh    0.00017    0.02436   -0.00832
 68 Rh    0.00532    0.01298    0.01284
 69 O    -0.00188    0.00658    0.01187
 70 O     0.00433   -0.00274   -0.00005
 71 O     0.00886    0.00386   -0.00270
 72 N    -0.01935    0.24838    0.08935
 73 O     0.01213   -0.01499   -0.02777
 74 N    -0.01040   -0.12997    0.04800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241346    1.550783   23.127187    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251346    4.731864   22.975111    ( 0.0000,  0.0000,  0.0000)
  74 N      3.241558    1.511955   24.232396    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:23  -4.30   +inf  -461.264644    2      1      
iter:   2  19:13:03  -4.89  -3.64  -461.271220    3      1      
iter:   3  19:16:42  -4.99  -3.17  -461.268015    3      1      
iter:   4  19:20:21  -5.34  -3.17  -461.265014    2      1      
iter:   5  19:24:08  -6.17  -3.89  -461.264236    2      1      
iter:   6  19:27:46  -6.15  -4.38  -461.264384    2      1      
iter:   7  19:31:25  -6.28  -4.38  -461.264256    2      1      
iter:   8  19:35:02  -6.73  -4.49  -461.264303    2      1      
iter:   9  19:38:42  -7.03  -4.46  -461.264201    2      1      
iter:  10  19:42:22  -7.54  -4.51  -461.264150    2      1      

Converged after 10 iterations.

Dipole moment: (-56.666919, -38.823198, -0.114262) |e|*Ang

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

Kinetic:        +90.753095
Potential:     -250.139402
External:        +0.000000
XC:            -324.310037
Entropy (-ST):   -1.820760
Local:          +23.342573
--------------------------
Free energy:   -462.174530
Extrapolated:  -461.264150

Fermi level: -6.46681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53437    0.14728
  0   331     -6.48029    0.11859
  0   332     -6.45127    0.10250
  0   333     -6.42555    0.08851

  1   330     -6.54343    0.30343
  1   331     -6.52977    0.28996
  1   332     -6.51215    0.27176
  1   333     -6.37296    0.12499



Forces in eV/Ang:
  0 O    -0.00013   -0.02132    1.18275
  1 Rh    0.00006   -0.01111   -0.94862
  2 Rh    0.00009    0.00036    1.09798
  3 O    -1.20441   -0.00007   -0.63019
  4 O     1.20433   -0.00006   -0.63011
  5 O     0.00012   -0.00142   -0.68284
  6 O    -0.00009   -0.01932    0.67070
  7 Rh    0.00040    0.01336   -0.04069
  8 Rh    0.00009   -0.03635    0.40507
  9 O    -1.02016    0.00404    0.04244
 10 O     1.02033    0.00382    0.04277
 11 O    -0.00187   -0.02128   -0.33922
 12 O     0.00029   -0.01286   -0.00048
 13 Rh    0.00153   -0.01892    0.00659
 14 Rh   -0.00017    0.00064    0.00058
 15 O     0.00809    0.01055    0.00406
 16 O    -0.00437    0.00941   -0.00118
 17 O     0.00561    0.08506   -0.02074
 18 O     0.00625    0.02243   -0.00162
 19 Rh   -0.00033    0.02644   -0.01218
 20 Rh   -0.00230   -0.22283   -0.02050
 21 O     0.03475   -0.02159   -0.05582
 22 O    -0.02392   -0.02507   -0.06295
 23 O    -0.00521    0.01661   -0.00906
 24 O    -0.00000   -0.00353    1.20525
 25 Rh    0.00005   -0.01025   -0.92695
 26 Rh    0.00015   -0.00024    1.08545
 27 O    -1.23297    0.01496   -0.63515
 28 O     1.23290    0.01498   -0.63510
 29 O     0.00005    0.00187   -0.64627
 30 O    -0.00029    0.00612    0.74286
 31 Rh    0.00019   -0.00427   -0.02691
 32 Rh    0.00046   -0.01957    0.28745
 33 O    -1.04439    0.00676    0.02659
 34 O     1.04448    0.00666    0.02682
 35 O    -0.00211   -0.02007   -0.39754
 36 O     0.00064    0.01084   -0.00003
 37 Rh    0.00278    0.00919   -0.01812
 38 Rh    0.00021    0.03509   -0.00409
 39 O     0.00347   -0.02490    0.00738
 40 O    -0.00261   -0.02520    0.00561
 41 O     0.00026    0.00409   -0.00696
 42 O     0.00372    0.00865    0.00465
 43 Rh   -0.00144   -0.02704   -0.00260
 44 Rh    0.01076   -0.03548    0.03458
 45 O     0.00218   -0.02106    0.00735
 46 O     0.01099   -0.01041    0.01422
 47 O     0.00609    0.00512    0.00014
 48 O    -0.00004    0.02536    1.18141
 49 Rh    0.00002    0.02110   -0.93379
 50 Rh    0.00008   -0.00016    1.09840
 51 O    -1.23259   -0.01498   -0.63437
 52 O     1.23254   -0.01501   -0.63433
 53 O    -0.00004   -0.00055   -0.71540
 54 O    -0.00016    0.01341    0.67252
 55 Rh    0.00026   -0.00862   -0.03294
 56 Rh    0.00054    0.05534    0.38522
 57 O    -1.05841   -0.01291    0.03645
 58 O     1.05849   -0.01262    0.03681
 59 O    -0.00191    0.04165   -0.35798
 60 O     0.00022    0.02413    0.00499
 61 Rh    0.00256   -0.03075   -0.00781
 62 Rh    0.00111   -0.02861   -0.00005
 63 O    -0.00312    0.01892    0.00807
 64 O     0.00512    0.02033    0.00776
 65 O     0.00052    0.03064   -0.00395
 66 O     0.00633   -0.00259    0.00159
 67 Rh    0.00019    0.02488   -0.00810
 68 Rh    0.00534    0.01440    0.01324
 69 O    -0.00130    0.00706    0.01253
 70 O     0.00373   -0.00227    0.00065
 71 O     0.00885    0.00449   -0.00228
 72 N    -0.01467    0.25958    0.07392
 73 O     0.01238   -0.01785   -0.02930
 74 N    -0.01007   -0.13016    0.05668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241333    1.550913   23.124130    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251320    4.731454   22.975416    ( 0.0000,  0.0000,  0.0000)
  74 N      3.243358    1.512389   24.229235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:49:37  -4.30   +inf  -461.265872    3      1      
iter:   2  20:53:18  -4.49  -3.41  -461.322364    3      1      
iter:   3  20:56:58  -4.65  -2.66  -461.267858    3      1      
iter:   4  21:00:37  -5.06  -3.40  -461.263830    3      1      
iter:   5  21:04:16  -5.78  -4.49  -461.264008    2      1      
iter:   6  21:07:56  -5.99  -4.26  -461.263801    2      1      
iter:   7  21:11:38  -6.37  -4.74  -461.263937    2      1      
iter:   8  21:15:19  -6.84  -4.47  -461.263834    2      1      
iter:   9  21:19:00  -7.19  -4.73  -461.263786    2      1      
iter:  10  21:22:41  -7.54  -4.58  -461.263807    2      1      

Converged after 10 iterations.

Dipole moment: (-56.666944, -38.822106, -0.115619) |e|*Ang

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

Kinetic:        +90.797402
Potential:     -250.171949
External:        +0.000000
XC:            -324.321817
Entropy (-ST):   -1.820671
Local:          +23.342892
--------------------------
Free energy:   -462.174143
Extrapolated:  -461.263807

Fermi level: -6.46792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53546    0.14727
  0   331     -6.48134    0.11855
  0   332     -6.45240    0.10250
  0   333     -6.42669    0.08852

  1   330     -6.54454    0.30342
  1   331     -6.53087    0.28994
  1   332     -6.51323    0.27171
  1   333     -6.37416    0.12506



Forces in eV/Ang:
  0 O    -0.00014   -0.02133    1.18302
  1 Rh    0.00006   -0.01117   -0.94854
  2 Rh    0.00009    0.00038    1.09801
  3 O    -1.20441   -0.00004   -0.63005
  4 O     1.20432   -0.00004   -0.62998
  5 O     0.00012   -0.00140   -0.68291
  6 O    -0.00009   -0.01933    0.67043
  7 Rh    0.00040    0.01334   -0.04108
  8 Rh    0.00008   -0.03630    0.40505
  9 O    -1.02015    0.00410    0.04226
 10 O     1.02032    0.00388    0.04260
 11 O    -0.00187   -0.02122   -0.33945
 12 O     0.00029   -0.01294   -0.00069
 13 Rh    0.00164   -0.01709    0.00692
 14 Rh   -0.00017    0.00074    0.00065
 15 O     0.00813    0.01060    0.00398
 16 O    -0.00441    0.00944   -0.00127
 17 O     0.00566    0.08540   -0.02443
 18 O     0.00625    0.02256   -0.00135
 19 Rh   -0.00021    0.02634   -0.01381
 20 Rh   -0.00415   -0.22371   -0.02953
 21 O     0.03622   -0.02321   -0.05796
 22 O    -0.02548   -0.02687   -0.06527
 23 O    -0.00508    0.01708   -0.01003
 24 O    -0.00000   -0.00354    1.20551
 25 Rh    0.00005   -0.01016   -0.92686
 26 Rh    0.00015   -0.00021    1.08553
 27 O    -1.23297    0.01495   -0.63500
 28 O     1.23290    0.01497   -0.63496
 29 O     0.00006    0.00176   -0.64636
 30 O    -0.00029    0.00610    0.74258
 31 Rh    0.00019   -0.00418   -0.02725
 32 Rh    0.00046   -0.01937    0.28751
 33 O    -1.04437    0.00673    0.02645
 34 O     1.04446    0.00662    0.02667
 35 O    -0.00211   -0.02009   -0.39775
 36 O     0.00061    0.01121    0.00009
 37 Rh    0.00288    0.00761   -0.01827
 38 Rh    0.00021    0.03513   -0.00394
 39 O     0.00358   -0.02487    0.00735
 40 O    -0.00272   -0.02515    0.00557
 41 O     0.00027    0.00428   -0.00667
 42 O     0.00369    0.00854    0.00499
 43 Rh   -0.00132   -0.02666   -0.00290
 44 Rh    0.01077   -0.03555    0.04440
 45 O     0.00289   -0.01976    0.00635
 46 O     0.01023   -0.00906    0.01298
 47 O     0.00608    0.00507   -0.00060
 48 O    -0.00004    0.02538    1.18167
 49 Rh    0.00002    0.02107   -0.93373
 50 Rh    0.00008   -0.00021    1.09846
 51 O    -1.23259   -0.01499   -0.63419
 52 O     1.23254   -0.01502   -0.63415
 53 O    -0.00004   -0.00049   -0.71546
 54 O    -0.00016    0.01344    0.67222
 55 Rh    0.00026   -0.00868   -0.03334
 56 Rh    0.00054    0.05510    0.38523
 57 O    -1.05843   -0.01293    0.03633
 58 O     1.05852   -0.01264    0.03668
 59 O    -0.00191    0.04162   -0.35824
 60 O     0.00019    0.02401    0.00503
 61 Rh    0.00258   -0.03084   -0.00791
 62 Rh    0.00111   -0.02874    0.00004
 63 O    -0.00314    0.01881    0.00819
 64 O     0.00514    0.02022    0.00788
 65 O     0.00053    0.03038   -0.00365
 66 O     0.00631   -0.00269    0.00180
 67 Rh    0.00020    0.02463   -0.00868
 68 Rh    0.00529    0.01391    0.01205
 69 O    -0.00190    0.00629    0.01300
 70 O     0.00431   -0.00299    0.00105
 71 O     0.00886    0.00418   -0.00296
 72 N    -0.01011    0.25032    0.06717
 73 O     0.01206   -0.01595   -0.04340
 74 N    -0.02863   -0.13126    0.06251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241275    1.553354   23.121445    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251399    4.730624   22.975431    ( 0.0000,  0.0000,  0.0000)
  74 N      3.244931    1.512698   24.226321    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:30:05  -4.25   +inf  -461.264639    3      1      
iter:   2  22:33:46  -4.49  -3.32  -461.288978    3      1      
iter:   3  22:37:27  -4.69  -2.94  -461.269854    3      1      
iter:   4  22:41:08  -5.21  -3.11  -461.264258    2      1      
iter:   5  22:44:47  -5.90  -4.24  -461.264093    2      1      
iter:   6  22:48:27  -6.03  -4.44  -461.264305    2      1      
iter:   7  22:52:04  -6.25  -4.18  -461.263910    2      1      
iter:   8  22:55:44  -6.64  -4.68  -461.264100    2      1      
iter:   9  22:59:21  -7.11  -4.45  -461.264015    2      1      
iter:  10  23:03:03  -7.47  -4.76  -461.263967    2      1      

Converged after 10 iterations.

Dipole moment: (-56.666923, -38.820719, -0.116238) |e|*Ang

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

Kinetic:        +90.841643
Potential:     -250.203147
External:        +0.000000
XC:            -324.335333
Entropy (-ST):   -1.820726
Local:          +23.343232
--------------------------
Free energy:   -462.174330
Extrapolated:  -461.263967

Fermi level: -6.46885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53639    0.14727
  0   331     -6.48222    0.11853
  0   332     -6.45333    0.10250
  0   333     -6.42763    0.08853

  1   330     -6.54547    0.30341
  1   331     -6.53188    0.29003
  1   332     -6.51419    0.27175
  1   333     -6.37515    0.12511



Forces in eV/Ang:
  0 O    -0.00014   -0.02132    1.18284
  1 Rh    0.00005   -0.01118   -0.94979
  2 Rh    0.00010    0.00034    1.09697
  3 O    -1.20428   -0.00002   -0.63016
  4 O     1.20419   -0.00002   -0.63009
  5 O     0.00012   -0.00142   -0.68276
  6 O    -0.00009   -0.01935    0.66994
  7 Rh    0.00040    0.01343   -0.04125
  8 Rh    0.00008   -0.03643    0.40468
  9 O    -1.02020    0.00413    0.04229
 10 O     1.02037    0.00391    0.04263
 11 O    -0.00186   -0.02133   -0.33944
 12 O     0.00027   -0.01307   -0.00031
 13 Rh    0.00174   -0.01522    0.00652
 14 Rh   -0.00017    0.00050    0.00057
 15 O     0.00803    0.01063    0.00390
 16 O    -0.00431    0.00945   -0.00138
 17 O     0.00585    0.08144   -0.02740
 18 O     0.00626    0.02248   -0.00107
 19 Rh   -0.00015    0.02626   -0.01224
 20 Rh   -0.00590   -0.21224   -0.03466
 21 O     0.03606   -0.02391   -0.05563
 22 O    -0.02538   -0.02778   -0.06320
 23 O    -0.00517    0.01652   -0.01018
 24 O    -0.00000   -0.00356    1.20531
 25 Rh    0.00005   -0.01020   -0.92809
 26 Rh    0.00015   -0.00025    1.08442
 27 O    -1.23283    0.01490   -0.63515
 28 O     1.23276    0.01492   -0.63510
 29 O     0.00006    0.00171   -0.64624
 30 O    -0.00029    0.00607    0.74203
 31 Rh    0.00019   -0.00438   -0.02747
 32 Rh    0.00047   -0.01939    0.28707
 33 O    -1.04440    0.00664    0.02644
 34 O     1.04449    0.00653    0.02667
 35 O    -0.00212   -0.02016   -0.39782
 36 O     0.00058    0.01084    0.00109
 37 Rh    0.00302    0.00619   -0.01828
 38 Rh    0.00020    0.03501   -0.00406
 39 O     0.00357   -0.02494    0.00714
 40 O    -0.00271   -0.02521    0.00533
 41 O     0.00029    0.00438   -0.00675
 42 O     0.00369    0.00846    0.00505
 43 Rh   -0.00131   -0.02717   -0.00238
 44 Rh    0.01081   -0.03555    0.04627
 45 O     0.00476   -0.01905    0.00262
 46 O     0.00837   -0.00811    0.00918
 47 O     0.00605    0.00515   -0.00051
 48 O    -0.00004    0.02541    1.18149
 49 Rh    0.00002    0.02112   -0.93500
 50 Rh    0.00008   -0.00012    1.09738
 51 O    -1.23245   -0.01497   -0.63436
 52 O     1.23241   -0.01499   -0.63432
 53 O    -0.00004   -0.00037   -0.71538
 54 O    -0.00016    0.01349    0.67171
 55 Rh    0.00025   -0.00856   -0.03361
 56 Rh    0.00054    0.05515    0.38494
 57 O    -1.05851   -0.01287    0.03632
 58 O     1.05859   -0.01258    0.03667
 59 O    -0.00191    0.04177   -0.35825
 60 O     0.00015    0.02360    0.00561
 61 Rh    0.00263   -0.03061   -0.00870
 62 Rh    0.00111   -0.02840   -0.00001
 63 O    -0.00321    0.01890    0.00807
 64 O     0.00520    0.02032    0.00776
 65 O     0.00054    0.03049   -0.00397
 66 O     0.00630   -0.00262    0.00205
 67 Rh    0.00017    0.02511   -0.00797
 68 Rh    0.00529    0.01508    0.01293
 69 O    -0.00219    0.00602    0.01401
 70 O     0.00464   -0.00337    0.00225
 71 O     0.00885    0.00469   -0.00280
 72 N    -0.00253    0.26225    0.04940
 73 O     0.01223   -0.01485   -0.04970
 74 N    -0.04442   -0.12022    0.09521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241209    1.558639   23.119386    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251604    4.729431   22.975311    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246156    1.512816   24.224111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:52  -4.05   +inf  -461.270779    2      1      
iter:   2  00:14:36  -3.93  -3.14  -461.622820    2      1      
iter:   3  00:18:16  -4.06  -2.28  -461.264899    2      1      
iter:   4  00:21:57  -4.95  -3.45  -461.265366    3      1      
iter:   5  00:25:36  -5.58  -3.99  -461.265222    2      1      
iter:   6  00:29:16  -5.89  -4.14  -461.264908    2      1      
iter:   7  00:32:56  -6.10  -4.50  -461.264768    2      1      
iter:   8  00:36:36  -6.29  -4.67  -461.264668    2      1      
iter:   9  00:40:15  -6.55  -4.64  -461.264744    2      1      
iter:  10  00:43:54  -6.80  -4.92  -461.264750    2      1      
iter:  11  00:47:32  -7.23  -5.01  -461.264775    2      1      
iter:  12  00:51:10  -7.43  -4.69  -461.264657    2      1      

Converged after 12 iterations.

Dipole moment: (-56.666868, -38.817966, -0.117534) |e|*Ang

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

Kinetic:        +90.843185
Potential:     -250.202345
External:        +0.000000
XC:            -324.339444
Entropy (-ST):   -1.820874
Local:          +23.344383
--------------------------
Free energy:   -462.175094
Extrapolated:  -461.264657

Fermi level: -6.46912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53678    0.14732
  0   331     -6.48146    0.11796
  0   332     -6.45348    0.10244
  0   333     -6.42804    0.08860

  1   330     -6.54590    0.30357
  1   331     -6.53208    0.28995
  1   332     -6.51456    0.27185
  1   333     -6.37525    0.12496



Forces in eV/Ang:
  0 O    -0.00014   -0.02126    1.18295
  1 Rh    0.00005   -0.01121   -0.94731
  2 Rh    0.00009    0.00038    1.09923
  3 O    -1.20467   -0.00004   -0.63004
  4 O     1.20459   -0.00004   -0.62996
  5 O     0.00012   -0.00140   -0.68323
  6 O    -0.00009   -0.01931    0.67266
  7 Rh    0.00039    0.01346   -0.03925
  8 Rh    0.00007   -0.03636    0.40660
  9 O    -1.02048    0.00411    0.04329
 10 O     1.02065    0.00389    0.04363
 11 O    -0.00186   -0.02127   -0.33855
 12 O     0.00028   -0.01347   -0.00001
 13 Rh    0.00180   -0.01264    0.00821
 14 Rh   -0.00018    0.00045    0.00259
 15 O     0.00825    0.01063    0.00472
 16 O    -0.00451    0.00945   -0.00055
 17 O     0.00560    0.07348   -0.02837
 18 O     0.00626    0.02214   -0.00158
 19 Rh   -0.00005    0.02620   -0.00605
 20 Rh   -0.00689   -0.19518   -0.03600
 21 O     0.03479   -0.02352   -0.04987
 22 O    -0.02411   -0.02754   -0.05748
 23 O    -0.00526    0.01621   -0.00877
 24 O    -0.00000   -0.00356    1.20546
 25 Rh    0.00005   -0.01017   -0.92561
 26 Rh    0.00015   -0.00024    1.08672
 27 O    -1.23323    0.01491   -0.63500
 28 O     1.23316    0.01494   -0.63495
 29 O     0.00006    0.00177   -0.64670
 30 O    -0.00029    0.00608    0.74481
 31 Rh    0.00019   -0.00429   -0.02541
 32 Rh    0.00047   -0.01951    0.28894
 33 O    -1.04467    0.00672    0.02737
 34 O     1.04475    0.00660    0.02760
 35 O    -0.00211   -0.02015   -0.39683
 36 O     0.00057    0.01048    0.00207
 37 Rh    0.00318    0.00677   -0.01676
 38 Rh    0.00019    0.03492   -0.00193
 39 O     0.00373   -0.02472    0.00787
 40 O    -0.00287   -0.02500    0.00604
 41 O     0.00016    0.00462   -0.00603
 42 O     0.00370    0.00851    0.00429
 43 Rh   -0.00131   -0.02673   -0.00003
 44 Rh    0.01085   -0.03552    0.05314
 45 O     0.00700   -0.01631   -0.00630
 46 O     0.00622   -0.00487    0.00054
 47 O     0.00616    0.00516    0.00110
 48 O    -0.00004    0.02536    1.18157
 49 Rh    0.00002    0.02108   -0.93251
 50 Rh    0.00008   -0.00017    1.09965
 51 O    -1.23284   -0.01497   -0.63419
 52 O     1.23280   -0.01499   -0.63414
 53 O    -0.00003   -0.00034   -0.71589
 54 O    -0.00016    0.01343    0.67446
 55 Rh    0.00025   -0.00865   -0.03157
 56 Rh    0.00053    0.05491    0.38708
 57 O    -1.05878   -0.01292    0.03726
 58 O     1.05887   -0.01262    0.03760
 59 O    -0.00191    0.04171   -0.35738
 60 O     0.00015    0.02347    0.00585
 61 Rh    0.00269   -0.03079   -0.00744
 62 Rh    0.00111   -0.02833    0.00211
 63 O    -0.00307    0.01877    0.00904
 64 O     0.00505    0.02020    0.00872
 65 O     0.00054    0.03048   -0.00230
 66 O     0.00630   -0.00255    0.00131
 67 Rh    0.00014    0.02451   -0.00420
 68 Rh    0.00529    0.01585    0.01578
 69 O    -0.00380    0.00461    0.01369
 70 O     0.00638   -0.00516    0.00225
 71 O     0.00885    0.00504   -0.00131
 72 N     0.00747    0.18287    0.03988
 73 O     0.00995   -0.00524   -0.04978
 74 N    -0.05916   -0.13026    0.08792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240896    1.575341   23.119250    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252324    4.726313   22.974737    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246531    1.512210   24.223358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:02:24  -3.16   +inf  -461.587901    2      1      
iter:   2  02:06:03  -2.35  -2.31  -475.827807    3      1      
iter:   3  02:09:41  -2.61  -1.51  -461.318334    2      1      
iter:   4  02:13:21  -3.56  -2.84  -461.281527    3      1      
iter:   5  02:17:01  -3.91  -3.14  -461.271007    2      1      
iter:   6  02:20:41  -4.40  -3.66  -461.269904    3      1      
iter:   7  02:24:22  -5.02  -3.70  -461.269120    2      1      
iter:   8  02:28:03  -5.32  -3.81  -461.267951    2      1      
iter:   9  02:31:45  -5.69  -3.77  -461.268514    2      1      
iter:  10  02:35:24  -5.89  -4.05  -461.267812    2      1      
iter:  11  02:39:04  -5.77  -3.99  -461.267740    2      1      
iter:  12  02:42:41  -5.93  -4.20  -461.267303    2      1      
iter:  13  02:46:20  -6.09  -3.88  -461.267518    2      1      
iter:  14  02:49:58  -6.47  -4.14  -461.267643    2      1      
iter:  15  02:53:37  -6.93  -4.34  -461.267484    2      1      
iter:  16  02:57:16  -7.02  -4.43  -461.267483    2      1      
iter:  17  03:00:55  -7.41  -4.58  -461.267522    2      1      

Converged after 17 iterations.

Dipole moment: (-56.666973, -38.808338, -0.117281) |e|*Ang

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

Kinetic:        +90.757547
Potential:     -250.130904
External:        +0.000000
XC:            -324.328616
Entropy (-ST):   -1.820379
Local:          +23.344640
--------------------------
Free energy:   -462.177712
Extrapolated:  -461.267522

Fermi level: -6.46998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53742    0.14722
  0   331     -6.48294    0.11830
  0   332     -6.45457    0.10257
  0   333     -6.42879    0.08855

  1   330     -6.54656    0.30339
  1   331     -6.53294    0.28996
  1   332     -6.51531    0.27174
  1   333     -6.37656    0.12537



Forces in eV/Ang:
  0 O    -0.00014   -0.02118    1.18257
  1 Rh    0.00006   -0.01120   -0.94878
  2 Rh    0.00009    0.00037    1.09579
  3 O    -1.20364   -0.00004   -0.62995
  4 O     1.20356   -0.00004   -0.62988
  5 O     0.00013   -0.00140   -0.68256
  6 O    -0.00009   -0.01941    0.67117
  7 Rh    0.00038    0.01360   -0.04268
  8 Rh    0.00004   -0.03617    0.40431
  9 O    -1.01943    0.00412    0.04266
 10 O     1.01961    0.00390    0.04300
 11 O    -0.00184   -0.02121   -0.33993
 12 O     0.00028   -0.01345   -0.00083
 13 Rh    0.00182   -0.00818    0.00510
 14 Rh   -0.00017    0.00037   -0.00091
 15 O     0.00833    0.01083    0.00394
 16 O    -0.00461    0.00964   -0.00138
 17 O     0.00571    0.04736   -0.03020
 18 O     0.00626    0.02201   -0.00053
 19 Rh   -0.00008    0.02574   -0.01037
 20 Rh   -0.00772   -0.13569   -0.02676
 21 O     0.02909   -0.01676   -0.04206
 22 O    -0.01845   -0.02090   -0.05031
 23 O    -0.00552    0.01645   -0.00642
 24 O     0.00000   -0.00362    1.20504
 25 Rh    0.00004   -0.01032   -0.92708
 26 Rh    0.00015   -0.00029    1.08322
 27 O    -1.23220    0.01490   -0.63495
 28 O     1.23214    0.01493   -0.63490
 29 O     0.00006    0.00196   -0.64600
 30 O    -0.00030    0.00610    0.74340
 31 Rh    0.00020   -0.00427   -0.02884
 32 Rh    0.00048   -0.02025    0.28646
 33 O    -1.04360    0.00673    0.02686
 34 O     1.04368    0.00661    0.02709
 35 O    -0.00212   -0.02023   -0.39826
 36 O     0.00053    0.00788    0.00187
 37 Rh    0.00354    0.01164   -0.01977
 38 Rh    0.00018    0.03482   -0.00547
 39 O     0.00326   -0.02455    0.00700
 40 O    -0.00242   -0.02485    0.00510
 41 O    -0.00031    0.00480   -0.00641
 42 O     0.00372    0.00822    0.00610
 43 Rh   -0.00162   -0.02770   -0.00614
 44 Rh    0.01106   -0.03397    0.02423
 45 O     0.01010   -0.01673   -0.01306
 46 O     0.00352   -0.00381   -0.00518
 47 O     0.00655    0.00477    0.00291
 48 O    -0.00004    0.02539    1.18115
 49 Rh    0.00002    0.02110   -0.93397
 50 Rh    0.00008   -0.00010    1.09618
 51 O    -1.23180   -0.01497   -0.63416
 52 O     1.23176   -0.01499   -0.63412
 53 O    -0.00003   -0.00020   -0.71529
 54 O    -0.00017    0.01352    0.67304
 55 Rh    0.00025   -0.00872   -0.03505
 56 Rh    0.00050    0.05452    0.38542
 57 O    -1.05773   -0.01292    0.03676
 58 O     1.05781   -0.01262    0.03710
 59 O    -0.00190    0.04167   -0.35880
 60 O     0.00015    0.02217    0.00465
 61 Rh    0.00292   -0.03074   -0.01131
 62 Rh    0.00110   -0.02847   -0.00145
 63 O    -0.00329    0.01866    0.00841
 64 O     0.00525    0.02014    0.00803
 65 O     0.00057    0.03011   -0.00641
 66 O     0.00632   -0.00229    0.00257
 67 Rh   -0.00008    0.02514   -0.01087
 68 Rh    0.00539    0.02043    0.01903
 69 O    -0.00813    0.00351    0.01707
 70 O     0.01123   -0.00759    0.00657
 71 O     0.00889    0.00486    0.00068
 72 N     0.03407    0.11311    0.07821
 73 O     0.00238    0.01118   -0.02726
 74 N    -0.05961   -0.14307    0.05515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240872    1.586644   23.118446    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252799    4.723979   22.974435    ( 0.0000,  0.0000,  0.0000)
  74 N      3.247088    1.512125   24.222068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:47:58  -3.51   +inf  -461.369201    2      1      
iter:   2  03:51:38  -2.77  -2.52  -466.674418    3      1      
iter:   3  03:55:17  -3.02  -1.71  -461.317005    3      1      
iter:   4  03:58:57  -3.71  -2.76  -461.276081    3      1      
iter:   5  04:02:35  -4.35  -3.30  -461.271417    2      1      
iter:   6  04:06:14  -4.81  -3.66  -461.270388    2      1      
iter:   7  04:09:52  -5.07  -3.90  -461.269050    2      1      
iter:   8  04:13:31  -5.60  -4.06  -461.269293    2      1      
iter:   9  04:17:09  -5.73  -4.18  -461.268886    2      1      
iter:  10  04:20:48  -6.04  -4.14  -461.268959    2      1      
iter:  11  04:24:26  -6.18  -4.39  -461.269074    2      1      
iter:  12  04:28:05  -6.59  -4.31  -461.268986    2      1      
iter:  13  04:31:44  -6.97  -4.42  -461.268816    2      1      
iter:  14  04:35:23  -7.40  -4.57  -461.268961    2      1      
iter:  15  04:39:03  -7.50  -4.63  -461.268844    2      1      

Converged after 15 iterations.

Dipole moment: (-56.667148, -38.802288, -0.118430) |e|*Ang

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

Kinetic:        +90.815117
Potential:     -250.183895
External:        +0.000000
XC:            -324.334500
Entropy (-ST):   -1.820475
Local:          +23.344671
--------------------------
Free energy:   -462.179081
Extrapolated:  -461.268844

Fermi level: -6.47057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53812    0.14728
  0   331     -6.48274    0.11787
  0   332     -6.45505    0.10251
  0   333     -6.42945    0.08858

  1   330     -6.54734    0.30357
  1   331     -6.53353    0.28995
  1   332     -6.51604    0.27190
  1   333     -6.37701    0.12524



Forces in eV/Ang:
  0 O    -0.00014   -0.02110    1.18351
  1 Rh    0.00007   -0.01130   -0.94829
  2 Rh    0.00009    0.00037    1.09684
  3 O    -1.20461   -0.00005   -0.62994
  4 O     1.20453   -0.00005   -0.62986
  5 O     0.00013   -0.00141   -0.68271
  6 O    -0.00008   -0.01933    0.67085
  7 Rh    0.00037    0.01361   -0.04057
  8 Rh    0.00003   -0.03616    0.40530
  9 O    -1.02027    0.00409    0.04268
 10 O     1.02045    0.00387    0.04302
 11 O    -0.00184   -0.02128   -0.33928
 12 O     0.00027   -0.01361    0.00082
 13 Rh    0.00180   -0.00470    0.00815
 14 Rh   -0.00018   -0.00010    0.00149
 15 O     0.00846    0.01093    0.00442
 16 O    -0.00474    0.00973   -0.00090
 17 O     0.00586    0.02998   -0.03129
 18 O     0.00629    0.02196   -0.00106
 19 Rh    0.00003    0.02503   -0.00618
 20 Rh   -0.00851   -0.08813   -0.02880
 21 O     0.02913   -0.01554   -0.03778
 22 O    -0.01842   -0.01965   -0.04582
 23 O    -0.00545    0.01764   -0.00972
 24 O     0.00000   -0.00360    1.20599
 25 Rh    0.00004   -0.01036   -0.92661
 26 Rh    0.00015   -0.00025    1.08423
 27 O    -1.23320    0.01490   -0.63493
 28 O     1.23314    0.01492   -0.63488
 29 O     0.00006    0.00210   -0.64615
 30 O    -0.00030    0.00613    0.74297
 31 Rh    0.00020   -0.00440   -0.02671
 32 Rh    0.00048   -0.02061    0.28713
 33 O    -1.04447    0.00671    0.02673
 34 O     1.04455    0.00658    0.02696
 35 O    -0.00212   -0.02025   -0.39748
 36 O     0.00053    0.00674    0.00394
 37 Rh    0.00373    0.01412   -0.01747
 38 Rh    0.00016    0.03476   -0.00320
 39 O     0.00322   -0.02451    0.00712
 40 O    -0.00240   -0.02484    0.00519
 41 O    -0.00055    0.00506   -0.00613
 42 O     0.00373    0.00813    0.00472
 43 Rh   -0.00184   -0.02860   -0.00118
 44 Rh    0.01193   -0.03935    0.02782
 45 O     0.01298   -0.01672   -0.02076
 46 O     0.00101   -0.00319   -0.01225
 47 O     0.00630    0.00438    0.00140
 48 O    -0.00004    0.02533    1.18207
 49 Rh    0.00002    0.02113   -0.93352
 50 Rh    0.00008   -0.00013    1.09724
 51 O    -1.23278   -0.01496   -0.63413
 52 O     1.23274   -0.01498   -0.63409
 53 O    -0.00003   -0.00010   -0.71564
 54 O    -0.00016    0.01341    0.67265
 55 Rh    0.00025   -0.00854   -0.03293
 56 Rh    0.00049    0.05430    0.38687
 57 O    -1.05859   -0.01285    0.03666
 58 O     1.05868   -0.01255    0.03699
 59 O    -0.00190    0.04174   -0.35805
 60 O     0.00014    0.02100    0.00547
 61 Rh    0.00303   -0.03008   -0.00919
 62 Rh    0.00110   -0.02812    0.00095
 63 O    -0.00302    0.01863    0.00866
 64 O     0.00496    0.02014    0.00827
 65 O     0.00058    0.03029   -0.00413
 66 O     0.00634   -0.00251    0.00206
 67 Rh   -0.00035    0.02570   -0.00659
 68 Rh    0.00541    0.02173    0.01869
 69 O    -0.00769    0.00209    0.01826
 70 O     0.01115   -0.00960    0.00827
 71 O     0.00883    0.00463   -0.00260
 72 N     0.02168    0.09009    0.14004
 73 O    -0.00191    0.01901   -0.02245
 74 N    -0.06004   -0.07647    0.04427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240719    1.604049   23.120550    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253473    4.720833   22.974037    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246791    1.512019   24.222825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:34:16  -3.19   +inf  -461.293224    3      1      
iter:   2  05:37:56  -3.45  -2.93  -462.046009    3      1      
iter:   3  05:41:36  -3.68  -2.09  -461.274439    3      1      
iter:   4  05:45:14  -4.36  -3.26  -461.271007    3      1      
iter:   5  05:48:51  -4.79  -3.66  -461.270493    2      1      
iter:   6  05:52:29  -5.13  -4.07  -461.270882    2      1      
iter:   7  05:56:07  -5.39  -4.01  -461.270024    2      1      
iter:   8  05:59:44  -5.26  -3.83  -461.269738    2      1      
iter:   9  06:03:23  -5.38  -4.02  -461.269884    2      1      
iter:  10  06:07:00  -5.85  -4.27  -461.270078    2      1      
iter:  11  06:10:38  -6.33  -4.11  -461.270093    2      1      
iter:  12  06:14:16  -6.92  -4.52  -461.270104    2      1      
iter:  13  06:17:54  -7.09  -4.81  -461.270028    2      1      
iter:  14  06:21:33  -7.03  -4.75  -461.270162    2      1      
iter:  15  06:25:11  -7.48  -4.74  -461.270063    2      1      

Converged after 15 iterations.

Dipole moment: (-56.667278, -38.794519, -0.117870) |e|*Ang

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

Kinetic:        +90.803602
Potential:     -250.176384
External:        +0.000000
XC:            -324.332214
Entropy (-ST):   -1.820408
Local:          +23.345137
--------------------------
Free energy:   -462.180267
Extrapolated:  -461.270063

Fermi level: -6.47002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53758    0.14728
  0   331     -6.48175    0.11763
  0   332     -6.45451    0.10251
  0   333     -6.42890    0.08859

  1   330     -6.54690    0.30368
  1   331     -6.53291    0.28989
  1   332     -6.51555    0.27196
  1   333     -6.37651    0.12529



Forces in eV/Ang:
  0 O    -0.00014   -0.02105    1.18309
  1 Rh    0.00007   -0.01134   -0.94889
  2 Rh    0.00009    0.00039    1.09770
  3 O    -1.20440   -0.00006   -0.63002
  4 O     1.20432   -0.00006   -0.62995
  5 O     0.00013   -0.00146   -0.68266
  6 O    -0.00008   -0.01938    0.67080
  7 Rh    0.00036    0.01364   -0.04079
  8 Rh    0.00001   -0.03592    0.40489
  9 O    -1.02023    0.00409    0.04262
 10 O     1.02042    0.00387    0.04296
 11 O    -0.00183   -0.02126   -0.33954
 12 O     0.00026   -0.01350    0.00004
 13 Rh    0.00175   -0.00149    0.00667
 14 Rh   -0.00019   -0.00041    0.00033
 15 O     0.00858    0.01115    0.00451
 16 O    -0.00488    0.00996   -0.00080
 17 O     0.00589    0.00286   -0.02867
 18 O     0.00633    0.02145   -0.00200
 19 Rh    0.00008    0.02387   -0.00683
 20 Rh   -0.00845   -0.01474   -0.02364
 21 O     0.02585   -0.01024   -0.02932
 22 O    -0.01507   -0.01424   -0.03736
 23 O    -0.00551    0.01853   -0.01029
 24 O     0.00000   -0.00365    1.20563
 25 Rh    0.00004   -0.01040   -0.92716
 26 Rh    0.00015   -0.00026    1.08519
 27 O    -1.23299    0.01493   -0.63499
 28 O     1.23293    0.01496   -0.63494
 29 O     0.00006    0.00240   -0.64608
 30 O    -0.00030    0.00612    0.74303
 31 Rh    0.00020   -0.00413   -0.02689
 32 Rh    0.00048   -0.02134    0.28661
 33 O    -1.04438    0.00676    0.02670
 34 O     1.04445    0.00663    0.02692
 35 O    -0.00211   -0.02024   -0.39779
 36 O     0.00053    0.00389    0.00353
 37 Rh    0.00400    0.02012   -0.01795
 38 Rh    0.00014    0.03497   -0.00409
 39 O     0.00294   -0.02429    0.00690
 40 O    -0.00215   -0.02464    0.00494
 41 O    -0.00088    0.00515   -0.00662
 42 O     0.00374    0.00821    0.00401
 43 Rh   -0.00215   -0.02872   -0.00238
 44 Rh    0.01256   -0.04256    0.01636
 45 O     0.01491   -0.01726   -0.03178
 46 O    -0.00047   -0.00269   -0.02222
 47 O     0.00630    0.00419    0.00110
 48 O    -0.00004    0.02539    1.18162
 49 Rh    0.00001    0.02109   -0.93400
 50 Rh    0.00008   -0.00014    1.09811
 51 O    -1.23257   -0.01499   -0.63419
 52 O     1.23253   -0.01501   -0.63415
 53 O    -0.00002    0.00001   -0.71582
 54 O    -0.00016    0.01346    0.67263
 55 Rh    0.00025   -0.00874   -0.03309
 56 Rh    0.00047    0.05385    0.38721
 57 O    -1.05848   -0.01287    0.03673
 58 O     1.05856   -0.01257    0.03705
 59 O    -0.00190    0.04165   -0.35848
 60 O     0.00013    0.01939    0.00346
 61 Rh    0.00322   -0.03021   -0.01113
 62 Rh    0.00109   -0.02829    0.00011
 63 O    -0.00288    0.01846    0.00865
 64 O     0.00480    0.02001    0.00823
 65 O     0.00057    0.03031   -0.00595
 66 O     0.00636   -0.00235    0.00133
 67 Rh   -0.00065    0.02576   -0.00797
 68 Rh    0.00548    0.02353    0.01699
 69 O    -0.00955    0.00072    0.01952
 70 O     0.01352   -0.01198    0.01039
 71 O     0.00884    0.00408   -0.00378
 72 N     0.00947    0.07040    0.09989
 73 O    -0.00665    0.02485   -0.01952
 74 N    -0.06037   -0.02347    0.04092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240552    1.617069   23.121528    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253946    4.718444   22.973568    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246841    1.512321   24.222819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:31:12  -3.44   +inf  -461.297395    3      1      
iter:   2  07:34:53  -3.41  -2.87  -462.358308    3      1      
iter:   3  07:38:34  -3.66  -2.02  -461.272505    3      1      
iter:   4  07:42:15  -4.45  -3.39  -461.270793    3      1      
iter:   5  07:45:54  -4.89  -3.56  -461.269547    2      1      
iter:   6  07:49:32  -5.25  -3.98  -461.270036    2      1      
iter:   7  07:53:12  -5.71  -4.19  -461.269615    2      1      
iter:   8  07:56:54  -5.53  -4.15  -461.269213    2      1      
iter:   9  08:00:33  -5.65  -4.24  -461.269214    2      1      
iter:  10  08:04:14  -5.98  -4.14  -461.269531    2      1      
iter:  11  08:07:54  -6.50  -4.33  -461.269439    2      1      
iter:  12  08:11:33  -7.04  -4.82  -461.269423    2      1      
iter:  13  08:15:13  -7.27  -4.82  -461.269560    2      1      
iter:  14  08:18:52  -7.66  -4.74  -461.269481    2      1      

Converged after 14 iterations.

Dipole moment: (-56.667410, -38.787173, -0.117701) |e|*Ang

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

Kinetic:        +90.782918
Potential:     -250.158424
External:        +0.000000
XC:            -324.327313
Entropy (-ST):   -1.820251
Local:          +23.343463
--------------------------
Free energy:   -462.179606
Extrapolated:  -461.269481

Fermi level: -6.47045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53794    0.14724
  0   331     -6.48222    0.11764
  0   332     -6.45500    0.10254
  0   333     -6.42930    0.08857

  1   330     -6.54731    0.30365
  1   331     -6.53342    0.28996
  1   332     -6.51601    0.27198
  1   333     -6.37709    0.12542



Forces in eV/Ang:
  0 O    -0.00015   -0.02093    1.18291
  1 Rh    0.00008   -0.01136   -0.95009
  2 Rh    0.00009    0.00049    1.09624
  3 O    -1.20419   -0.00005   -0.63001
  4 O     1.20411   -0.00005   -0.62993
  5 O     0.00013   -0.00143   -0.68209
  6 O    -0.00008   -0.01935    0.66956
  7 Rh    0.00035    0.01367   -0.04207
  8 Rh   -0.00001   -0.03567    0.40341
  9 O    -1.02001    0.00410    0.04221
 10 O     1.02021    0.00388    0.04255
 11 O    -0.00183   -0.02121   -0.34018
 12 O     0.00027   -0.01354    0.00040
 13 Rh    0.00174    0.00121    0.00589
 14 Rh   -0.00019   -0.00031   -0.00034
 15 O     0.00866    0.01129    0.00418
 16 O    -0.00496    0.01010   -0.00117
 17 O     0.00596   -0.01616   -0.03054
 18 O     0.00632    0.02187   -0.00152
 19 Rh    0.00009    0.02358   -0.00383
 20 Rh   -0.00895    0.02458   -0.02037
 21 O     0.02006   -0.00409   -0.01969
 22 O    -0.00925   -0.00812   -0.02796
 23 O    -0.00555    0.01699   -0.00966
 24 O     0.00000   -0.00368    1.20552
 25 Rh    0.00004   -0.01037   -0.92840
 26 Rh    0.00016   -0.00027    1.08373
 27 O    -1.23279    0.01494   -0.63492
 28 O     1.23273    0.01496   -0.63488
 29 O     0.00006    0.00258   -0.64546
 30 O    -0.00030    0.00611    0.74169
 31 Rh    0.00020   -0.00402   -0.02824
 32 Rh    0.00048   -0.02192    0.28469
 33 O    -1.04419    0.00674    0.02629
 34 O     1.04425    0.00662    0.02652
 35 O    -0.00212   -0.02031   -0.39852
 36 O     0.00051    0.00213    0.00417
 37 Rh    0.00421    0.02482   -0.01871
 38 Rh    0.00014    0.03479   -0.00468
 39 O     0.00244   -0.02423    0.00672
 40 O    -0.00167   -0.02460    0.00471
 41 O    -0.00121    0.00505   -0.00673
 42 O     0.00378    0.00779    0.00447
 43 Rh   -0.00234   -0.02961   -0.00487
 44 Rh    0.01284   -0.04041    0.00029
 45 O     0.01944   -0.01787   -0.03976
 46 O    -0.00472   -0.00226   -0.02947
 47 O     0.00658    0.00493    0.00148
 48 O    -0.00004    0.02534    1.18141
 49 Rh    0.00001    0.02096   -0.93521
 50 Rh    0.00008   -0.00021    1.09664
 51 O    -1.23237   -0.01501   -0.63414
 52 O     1.23233   -0.01503   -0.63410
 53 O    -0.00002    0.00006   -0.71533
 54 O    -0.00016    0.01345    0.67140
 55 Rh    0.00025   -0.00881   -0.03446
 56 Rh    0.00045    0.05348    0.38627
 57 O    -1.05827   -0.01285    0.03633
 58 O     1.05835   -0.01255    0.03665
 59 O    -0.00189    0.04163   -0.35901
 60 O     0.00014    0.01861    0.00336
 61 Rh    0.00335   -0.02997   -0.01199
 62 Rh    0.00109   -0.02846   -0.00081
 63 O    -0.00295    0.01843    0.00841
 64 O     0.00485    0.02002    0.00796
 65 O     0.00061    0.03005   -0.00791
 66 O     0.00637   -0.00263    0.00178
 67 Rh   -0.00077    0.02645   -0.00854
 68 Rh    0.00554    0.02774    0.02366
 69 O    -0.01187   -0.00058    0.02259
 70 O     0.01614   -0.01417    0.01405
 71 O     0.00886    0.00456   -0.00278
 72 N     0.03205   -0.14133    0.08251
 73 O    -0.01175    0.03622   -0.00926
 74 N    -0.06003   -0.04265    0.02590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240704    1.625491   23.122017    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254272    4.716343   22.973140    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246992    1.513324   24.222443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:33:36  -3.80   +inf  -461.305843    3      1      
iter:   2  09:37:17  -3.22  -2.74  -463.218968    3      1      
iter:   3  09:40:57  -3.51  -1.91  -461.274084    3      1      
iter:   4  09:44:38  -4.12  -3.25  -461.269711    3      1      
iter:   5  09:48:19  -4.80  -3.74  -461.268678    2      1      
iter:   6  09:52:00  -5.35  -4.06  -461.268973    2      1      
iter:   7  09:55:42  -5.63  -4.15  -461.268265    2      1      
iter:   8  09:59:25  -5.91  -4.28  -461.268333    2      1      
iter:   9  10:03:05  -6.03  -4.48  -461.268290    2      1      
iter:  10  10:06:46  -6.34  -4.64  -461.268345    2      1      
iter:  11  10:10:26  -6.84  -4.49  -461.268310    2      1      
iter:  12  10:14:09  -7.24  -4.72  -461.268348    2      1      
iter:  13  10:17:51  -7.38  -4.55  -461.268234    2      1      
iter:  14  10:21:33  -7.70  -4.79  -461.268333    2      1      

Converged after 14 iterations.

Dipole moment: (-56.667368, -38.782526, -0.117599) |e|*Ang

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

Kinetic:        +90.846960
Potential:     -250.211509
External:        +0.000000
XC:            -324.336985
Entropy (-ST):   -1.820109
Local:          +23.343255
--------------------------
Free energy:   -462.178388
Extrapolated:  -461.268333

Fermi level: -6.46988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53740    0.14726
  0   331     -6.48160    0.11761
  0   332     -6.45447    0.10257
  0   333     -6.42874    0.08857

  1   330     -6.54688    0.30378
  1   331     -6.53268    0.28979
  1   332     -6.51543    0.27197
  1   333     -6.37659    0.12548



Forces in eV/Ang:
  0 O    -0.00015   -0.02092    1.18338
  1 Rh    0.00008   -0.01140   -0.94811
  2 Rh    0.00009    0.00040    1.09749
  3 O    -1.20447   -0.00006   -0.62965
  4 O     1.20438   -0.00006   -0.62958
  5 O     0.00013   -0.00148   -0.68200
  6 O    -0.00008   -0.01940    0.67072
  7 Rh    0.00035    0.01367   -0.04058
  8 Rh   -0.00001   -0.03573    0.40511
  9 O    -1.02003    0.00409    0.04271
 10 O     1.02023    0.00387    0.04305
 11 O    -0.00182   -0.02129   -0.33903
 12 O     0.00029   -0.01376    0.00094
 13 Rh    0.00169    0.00336    0.00739
 14 Rh   -0.00020   -0.00053   -0.00023
 15 O     0.00894    0.01136    0.00414
 16 O    -0.00526    0.01017   -0.00118
 17 O     0.00587   -0.02825   -0.02986
 18 O     0.00633    0.02197   -0.00117
 19 Rh    0.00022    0.02299   -0.00469
 20 Rh   -0.00869    0.05338   -0.02454
 21 O     0.01861   -0.00217   -0.01744
 22 O    -0.00774   -0.00596   -0.02539
 23 O    -0.00532    0.01717   -0.01083
 24 O     0.00000   -0.00369    1.20597
 25 Rh    0.00003   -0.01051   -0.92639
 26 Rh    0.00016   -0.00026    1.08495
 27 O    -1.23309    0.01489   -0.63462
 28 O     1.23303    0.01491   -0.63458
 29 O     0.00006    0.00271   -0.64540
 30 O    -0.00031    0.00612    0.74295
 31 Rh    0.00021   -0.00411   -0.02668
 32 Rh    0.00049   -0.02224    0.28627
 33 O    -1.04420    0.00672    0.02669
 34 O     1.04427    0.00660    0.02692
 35 O    -0.00211   -0.02031   -0.39722
 36 O     0.00053    0.00118    0.00480
 37 Rh    0.00430    0.02742   -0.01784
 38 Rh    0.00012    0.03480   -0.00460
 39 O     0.00244   -0.02417    0.00637
 40 O    -0.00168   -0.02456    0.00436
 41 O    -0.00144    0.00524   -0.00627
 42 O     0.00379    0.00763    0.00451
 43 Rh   -0.00238   -0.03008   -0.00631
 44 Rh    0.01317   -0.04204   -0.01514
 45 O     0.02167   -0.01895   -0.04448
 46 O    -0.00666   -0.00296   -0.03332
 47 O     0.00663    0.00507    0.00114
 48 O    -0.00004    0.02536    1.18188
 49 Rh    0.00001    0.02108   -0.93317
 50 Rh    0.00008   -0.00013    1.09790
 51 O    -1.23266   -0.01495   -0.63383
 52 O     1.23262   -0.01498   -0.63379
 53 O    -0.00002    0.00014   -0.71535
 54 O    -0.00016    0.01349    0.67253
 55 Rh    0.00025   -0.00868   -0.03288
 56 Rh    0.00044    0.05344    0.38841
 57 O    -1.05827   -0.01281    0.03676
 58 O     1.05835   -0.01252    0.03708
 59 O    -0.00188    0.04167   -0.35786
 60 O     0.00016    0.01832    0.00349
 61 Rh    0.00342   -0.02970   -0.01123
 62 Rh    0.00108   -0.02836   -0.00067
 63 O    -0.00272    0.01838    0.00814
 64 O     0.00461    0.01998    0.00768
 65 O     0.00059    0.03019   -0.00807
 66 O     0.00637   -0.00282    0.00214
 67 Rh   -0.00089    0.02704   -0.00961
 68 Rh    0.00555    0.02913    0.02194
 69 O    -0.01313   -0.00143    0.02487
 70 O     0.01765   -0.01553    0.01668
 71 O     0.00888    0.00441   -0.00352
 72 N     0.03974   -0.16631    0.07214
 73 O    -0.01499    0.04162   -0.00170
 74 N    -0.06065   -0.02755    0.04621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241298    1.619158   23.122919    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253945    4.717114   22.973028    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246357    1.515123   24.223771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:23:27  -3.87   +inf  -461.284879    3      1      
iter:   2  11:27:09  -3.48  -2.90  -462.272993    3      1      
iter:   3  11:30:49  -3.68  -2.07  -461.276185    3      1      
iter:   4  11:34:29  -4.47  -3.23  -461.270638    3      1      
iter:   5  11:38:09  -5.06  -3.81  -461.269759    2      1      
iter:   6  11:41:49  -5.53  -4.30  -461.269833    2      1      
iter:   7  11:45:29  -5.70  -4.26  -461.269214    2      1      
iter:   8  11:49:11  -6.28  -4.32  -461.269327    2      1      
iter:   9  11:52:51  -6.44  -4.66  -461.269277    2      1      
iter:  10  11:56:31  -6.40  -4.36  -461.269275    2      1      
iter:  11  12:00:11  -6.72  -4.60  -461.269157    2      1      
iter:  12  12:03:51  -6.83  -4.29  -461.269334    2      1      
iter:  13  12:07:34  -7.35  -4.79  -461.269286    2      1      
iter:  14  12:11:14  -7.41  -4.97  -461.269287    2      1      

Converged after 14 iterations.

Dipole moment: (-56.667169, -38.785539, -0.116915) |e|*Ang

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

Kinetic:        +90.908741
Potential:     -250.262709
External:        +0.000000
XC:            -324.348608
Entropy (-ST):   -1.820320
Local:          +23.343448
--------------------------
Free energy:   -462.179447
Extrapolated:  -461.269287

Fermi level: -6.46924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53682    0.14729
  0   331     -6.48085    0.11756
  0   332     -6.45378    0.10254
  0   333     -6.42811    0.08858

  1   330     -6.54623    0.30378
  1   331     -6.53206    0.28982
  1   332     -6.51482    0.27201
  1   333     -6.37585    0.12540



Forces in eV/Ang:
  0 O    -0.00014   -0.02100    1.18262
  1 Rh    0.00008   -0.01138   -0.94885
  2 Rh    0.00009    0.00033    1.09797
  3 O    -1.20436   -0.00005   -0.62991
  4 O     1.20427   -0.00005   -0.62984
  5 O     0.00013   -0.00148   -0.68260
  6 O    -0.00008   -0.01937    0.67097
  7 Rh    0.00036    0.01365   -0.04061
  8 Rh    0.00000   -0.03588    0.40480
  9 O    -1.02019    0.00409    0.04278
 10 O     1.02039    0.00387    0.04312
 11 O    -0.00183   -0.02138   -0.33914
 12 O     0.00028   -0.01368    0.00055
 13 Rh    0.00157    0.00161    0.00805
 14 Rh   -0.00020   -0.00066    0.00042
 15 O     0.00883    0.01122    0.00431
 16 O    -0.00514    0.01004   -0.00098
 17 O     0.00576   -0.01762   -0.02680
 18 O     0.00635    0.02174   -0.00125
 19 Rh    0.00025    0.02275   -0.00712
 20 Rh   -0.00630    0.03272   -0.02465
 21 O     0.02316   -0.00643   -0.02635
 22 O    -0.01217   -0.00968   -0.03355
 23 O    -0.00518    0.01866   -0.01008
 24 O     0.00000   -0.00368    1.20517
 25 Rh    0.00004   -0.01057   -0.92717
 26 Rh    0.00015   -0.00026    1.08539
 27 O    -1.23296    0.01489   -0.63491
 28 O     1.23290    0.01492   -0.63487
 29 O     0.00005    0.00263   -0.64598
 30 O    -0.00030    0.00609    0.74325
 31 Rh    0.00021   -0.00423   -0.02678
 32 Rh    0.00048   -0.02198    0.28603
 33 O    -1.04436    0.00669    0.02675
 34 O     1.04443    0.00657    0.02698
 35 O    -0.00211   -0.02029   -0.39739
 36 O     0.00057    0.00202    0.00426
 37 Rh    0.00401    0.02607   -0.01839
 38 Rh    0.00012    0.03487   -0.00407
 39 O     0.00243   -0.02435    0.00665
 40 O    -0.00165   -0.02473    0.00467
 41 O    -0.00128    0.00572   -0.00619
 42 O     0.00375    0.00783    0.00440
 43 Rh   -0.00231   -0.02988   -0.00309
 44 Rh    0.01355   -0.04790   -0.01437
 45 O     0.01778   -0.02060   -0.03608
 46 O    -0.00279   -0.00585   -0.02498
 47 O     0.00618    0.00437    0.00229
 48 O    -0.00004    0.02540    1.18113
 49 Rh    0.00002    0.02115   -0.93393
 50 Rh    0.00008   -0.00007    1.09836
 51 O    -1.23253   -0.01496   -0.63412
 52 O     1.23250   -0.01498   -0.63408
 53 O    -0.00003    0.00009   -0.71586
 54 O    -0.00016    0.01348    0.67280
 55 Rh    0.00026   -0.00857   -0.03295
 56 Rh    0.00045    0.05378    0.38797
 57 O    -1.05844   -0.01279    0.03682
 58 O     1.05851   -0.01249    0.03714
 59 O    -0.00189    0.04176   -0.35792
 60 O     0.00019    0.01923    0.00349
 61 Rh    0.00327   -0.02973   -0.01052
 62 Rh    0.00108   -0.02814   -0.00004
 63 O    -0.00273    0.01849    0.00836
 64 O     0.00464    0.02006    0.00792
 65 O     0.00056    0.03041   -0.00760
 66 O     0.00638   -0.00272    0.00204
 67 Rh   -0.00090    0.02714   -0.00917
 68 Rh    0.00549    0.02603    0.01552
 69 O    -0.01219   -0.00150    0.02348
 70 O     0.01653   -0.01488    0.01460
 71 O     0.00881    0.00415   -0.00312
 72 N     0.03118   -0.08531    0.02468
 73 O    -0.01369    0.03799    0.00425
 74 N    -0.05645    0.01271    0.08539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241854    1.625052   23.126174    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254022    4.715791   22.972824    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245047    1.516969   24.226735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:43  -3.92   +inf  -461.275672    3      1      
iter:   2  12:59:22  -4.14  -3.26  -461.433303    2      1      
iter:   3  13:03:01  -4.39  -2.42  -461.268482    2      1      
iter:   4  13:06:39  -4.96  -3.58  -461.269151    2      1      
iter:   5  13:10:17  -5.41  -3.87  -461.268924    2      1      
iter:   6  13:13:57  -5.80  -4.38  -461.268700    2      1      
iter:   7  13:17:39  -5.82  -4.09  -461.268737    2      1      
iter:   8  13:21:18  -6.19  -4.51  -461.268815    2      1      
iter:   9  13:24:57  -6.61  -4.60  -461.268890    2      1      
iter:  10  13:28:39  -6.98  -4.90  -461.268921    2      1      
iter:  11  13:32:39  -7.47  -4.67  -461.268861    2      1      

Converged after 11 iterations.

Dipole moment: (-56.667093, -38.783519, -0.116231) |e|*Ang

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

Kinetic:        +90.836484
Potential:     -250.210936
External:        +0.000000
XC:            -324.330955
Entropy (-ST):   -1.820366
Local:          +23.346729
--------------------------
Free energy:   -462.179044
Extrapolated:  -461.268861

Fermi level: -6.46816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53579    0.14732
  0   331     -6.47921    0.11724
  0   332     -6.45263    0.10250
  0   333     -6.42708    0.08861

  1   330     -6.54524    0.30386
  1   331     -6.53091    0.28974
  1   332     -6.51380    0.27208
  1   333     -6.37465    0.12529



Forces in eV/Ang:
  0 O    -0.00015   -0.02091    1.18297
  1 Rh    0.00009   -0.01135   -0.94744
  2 Rh    0.00009    0.00041    1.09913
  3 O    -1.20458   -0.00005   -0.63004
  4 O     1.20450   -0.00005   -0.62997
  5 O     0.00012   -0.00150   -0.68280
  6 O    -0.00008   -0.01935    0.67188
  7 Rh    0.00036    0.01368   -0.04051
  8 Rh    0.00000   -0.03570    0.40484
  9 O    -1.02023    0.00410    0.04265
 10 O     1.02042    0.00388    0.04298
 11 O    -0.00183   -0.02128   -0.33970
 12 O     0.00030   -0.01343   -0.00005
 13 Rh    0.00138    0.00062    0.00680
 14 Rh   -0.00021   -0.00048    0.00056
 15 O     0.00895    0.01129    0.00440
 16 O    -0.00526    0.01015   -0.00087
 17 O     0.00440   -0.02572   -0.02121
 18 O     0.00629    0.02168   -0.00236
 19 Rh    0.00010    0.02303   -0.00148
 20 Rh   -0.00150    0.05250   -0.01083
 21 O     0.01874   -0.00229   -0.01534
 22 O    -0.00753   -0.00523   -0.02189
 23 O    -0.00559    0.01780   -0.00800
 24 O     0.00000   -0.00370    1.20552
 25 Rh    0.00004   -0.01056   -0.92577
 26 Rh    0.00015   -0.00026    1.08659
 27 O    -1.23317    0.01492   -0.63501
 28 O     1.23311    0.01494   -0.63498
 29 O     0.00005    0.00277   -0.64617
 30 O    -0.00030    0.00607    0.74411
 31 Rh    0.00021   -0.00411   -0.02664
 32 Rh    0.00047   -0.02243    0.28615
 33 O    -1.04440    0.00675    0.02666
 34 O     1.04446    0.00664    0.02688
 35 O    -0.00211   -0.02033   -0.39781
 36 O     0.00062    0.00050    0.00358
 37 Rh    0.00390    0.02886   -0.01768
 38 Rh    0.00012    0.03485   -0.00384
 39 O     0.00249   -0.02421    0.00656
 40 O    -0.00170   -0.02463    0.00462
 41 O    -0.00129    0.00541   -0.00717
 42 O     0.00380    0.00770    0.00336
 43 Rh   -0.00245   -0.02965   -0.00285
 44 Rh    0.01312   -0.04596   -0.01286
 45 O     0.01996   -0.01992   -0.04403
 46 O    -0.00492   -0.00496   -0.03201
 47 O     0.00639    0.00431    0.00330
 48 O    -0.00004    0.02536    1.18144
 49 Rh    0.00002    0.02109   -0.93254
 50 Rh    0.00008   -0.00014    1.09952
 51 O    -1.23275   -0.01500   -0.63423
 52 O     1.23271   -0.01502   -0.63420
 53 O    -0.00003    0.00008   -0.71619
 54 O    -0.00016    0.01347    0.67370
 55 Rh    0.00026   -0.00869   -0.03283
 56 Rh    0.00044    0.05371    0.38811
 57 O    -1.05843   -0.01285    0.03673
 58 O     1.05850   -0.01256    0.03707
 59 O    -0.00189    0.04169   -0.35846
 60 O     0.00024    0.01893    0.00207
 61 Rh    0.00326   -0.02988   -0.01128
 62 Rh    0.00108   -0.02838    0.00016
 63 O    -0.00258    0.01842    0.00838
 64 O     0.00448    0.02000    0.00794
 65 O     0.00057    0.03025   -0.00781
 66 O     0.00641   -0.00264    0.00098
 67 Rh   -0.00085    0.02676   -0.00758
 68 Rh    0.00551    0.02843    0.02233
 69 O    -0.01338   -0.00235    0.02442
 70 O     0.01776   -0.01598    0.01582
 71 O     0.00878    0.00453   -0.00158
 72 N     0.03871   -0.08069    0.04537
 73 O    -0.01490    0.03617    0.00174
 74 N    -0.05432    0.02753    0.03200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243132    1.631735   23.130431    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253956    4.714357   22.972784    ( 0.0000,  0.0000,  0.0000)
  74 N      3.242841    1.520253   24.230385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:12  -3.67   +inf  -461.409888    2      1      
iter:   2  14:34:53  -2.72  -2.49  -467.939341    3      1      
iter:   3  14:38:33  -2.97  -1.65  -461.289562    3      1      
iter:   4  14:42:11  -3.82  -3.07  -461.273372    3      1      
iter:   5  14:45:50  -4.36  -3.38  -461.273076    3      1      
iter:   6  14:49:29  -4.68  -3.37  -461.270185    3      1      
iter:   7  14:53:08  -5.24  -3.98  -461.269370    2      1      
iter:   8  14:56:47  -5.60  -4.06  -461.268667    2      1      
iter:   9  15:00:27  -6.17  -4.04  -461.268939    2      1      
iter:  10  15:04:05  -6.41  -4.33  -461.268699    2      1      
iter:  11  15:07:44  -6.42  -4.27  -461.268477    2      1      
iter:  12  15:11:23  -6.42  -3.91  -461.268520    2      1      
iter:  13  15:15:03  -6.68  -4.37  -461.268620    2      1      
iter:  14  15:18:41  -7.20  -4.51  -461.268509    2      1      
iter:  15  15:22:20  -7.36  -4.69  -461.268593    2      1      
iter:  16  15:25:53  -7.57  -4.70  -461.268561    2      1      

Converged after 16 iterations.

Dipole moment: (-56.666961, -38.778835, -0.114650) |e|*Ang

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

Kinetic:        +90.839517
Potential:     -250.219098
External:        +0.000000
XC:            -324.325636
Entropy (-ST):   -1.820193
Local:          +23.346751
--------------------------
Free energy:   -462.178658
Extrapolated:  -461.268561

Fermi level: -6.46744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53501    0.14728
  0   331     -6.47892    0.11748
  0   332     -6.45200    0.10255
  0   333     -6.42627    0.08855

  1   330     -6.54443    0.30378
  1   331     -6.53021    0.28976
  1   332     -6.51308    0.27207
  1   333     -6.37407    0.12541



Forces in eV/Ang:
  0 O    -0.00014   -0.02101    1.18292
  1 Rh    0.00010   -0.01143   -0.94888
  2 Rh    0.00009    0.00022    1.09649
  3 O    -1.20422   -0.00008   -0.62990
  4 O     1.20413   -0.00008   -0.62983
  5 O     0.00012   -0.00160   -0.68246
  6 O    -0.00009   -0.01950    0.67035
  7 Rh    0.00038    0.01356   -0.04142
  8 Rh    0.00001   -0.03592    0.40420
  9 O    -1.01999    0.00408    0.04279
 10 O     1.02017    0.00385    0.04312
 11 O    -0.00184   -0.02146   -0.33965
 12 O     0.00031   -0.01338    0.00042
 13 Rh    0.00100   -0.00032    0.00663
 14 Rh   -0.00020   -0.00082   -0.00086
 15 O     0.00883    0.01133    0.00458
 16 O    -0.00516    0.01022   -0.00065
 17 O     0.00404   -0.03361   -0.01693
 18 O     0.00627    0.02150   -0.00148
 19 Rh    0.00013    0.02244   -0.00522
 20 Rh    0.00437    0.06878   -0.00236
 21 O     0.01620    0.00164   -0.01574
 22 O    -0.00461   -0.00010   -0.02098
 23 O    -0.00534    0.01816   -0.00820
 24 O    -0.00000   -0.00368    1.20540
 25 Rh    0.00005   -0.01077   -0.92725
 26 Rh    0.00015   -0.00020    1.08388
 27 O    -1.23282    0.01486   -0.63496
 28 O     1.23276    0.01488   -0.63493
 29 O     0.00005    0.00297   -0.64585
 30 O    -0.00030    0.00612    0.74267
 31 Rh    0.00022   -0.00426   -0.02762
 32 Rh    0.00046   -0.02275    0.28540
 33 O    -1.04418    0.00666    0.02688
 34 O     1.04425    0.00656    0.02709
 35 O    -0.00210   -0.02027   -0.39784
 36 O     0.00070   -0.00059    0.00371
 37 Rh    0.00351    0.03271   -0.01800
 38 Rh    0.00012    0.03500   -0.00509
 39 O     0.00201   -0.02432    0.00681
 40 O    -0.00122   -0.02476    0.00490
 41 O    -0.00130    0.00551   -0.00675
 42 O     0.00382    0.00785    0.00461
 43 Rh   -0.00239   -0.02975   -0.00607
 44 Rh    0.01303   -0.04644   -0.02250
 45 O     0.01930   -0.02240   -0.04303
 46 O    -0.00398   -0.00835   -0.02960
 47 O     0.00635    0.00444    0.00326
 48 O    -0.00004    0.02545    1.18146
 49 Rh    0.00003    0.02132   -0.93394
 50 Rh    0.00008   -0.00001    1.09691
 51 O    -1.23240   -0.01491   -0.63416
 52 O     1.23236   -0.01493   -0.63412
 53 O    -0.00004    0.00011   -0.71587
 54 O    -0.00016    0.01359    0.67214
 55 Rh    0.00028   -0.00840   -0.03379
 56 Rh    0.00043    0.05393    0.38771
 57 O    -1.05816   -0.01273    0.03693
 58 O     1.05822   -0.01244    0.03729
 59 O    -0.00188    0.04180   -0.35845
 60 O     0.00034    0.01912    0.00211
 61 Rh    0.00315   -0.02939   -0.01118
 62 Rh    0.00107   -0.02829   -0.00128
 63 O    -0.00267    0.01852    0.00854
 64 O     0.00458    0.02009    0.00809
 65 O     0.00056    0.03043   -0.00905
 66 O     0.00644   -0.00261    0.00199
 67 Rh   -0.00082    0.02723   -0.01089
 68 Rh    0.00547    0.02950    0.02237
 69 O    -0.01526   -0.00330    0.02649
 70 O     0.01963   -0.01682    0.01766
 71 O     0.00874    0.00390   -0.00196
 72 N     0.02295   -0.13534   -0.01224
 73 O    -0.01661    0.04325    0.00438
 74 N    -0.03050    0.01690    0.06399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246359    1.645223   23.140857    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253633    4.711340   22.972727    ( 0.0000,  0.0000,  0.0000)
  74 N      3.237331    1.529182   24.239861    ( 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  16:20:02  -3.02   +inf  -461.267952    3      1      
iter:   2  16:23:43  -3.84  -3.44  -461.312405    3      1      
iter:   3  16:27:24  -4.28  -2.73  -461.266253    2      1      
iter:   4  16:31:05  -4.78  -3.56  -461.266951    2      1      
iter:   5  16:34:46  -5.15  -3.70  -461.266607    2      1      
iter:   6  16:38:25  -5.05  -3.92  -461.265920    2      1      
iter:   7  16:42:07  -5.12  -3.77  -461.266447    2      1      
iter:   8  16:45:50  -5.57  -4.09  -461.266205    2      1      
iter:   9  16:49:30  -5.93  -4.01  -461.266137    2      1      
iter:  10  16:53:11  -6.10  -4.38  -461.266502    2      1      
iter:  11  16:56:48  -6.47  -4.22  -461.266515    2      1      
iter:  12  17:00:28  -6.72  -4.01  -461.266207    2      1      
iter:  13  17:04:10  -6.71  -4.64  -461.266346    2      1      
iter:  14  17:07:49  -6.86  -4.45  -461.266382    2      1      
iter:  15  17:11:28  -7.23  -4.41  -461.266185    2      1      
iter:  16  17:15:09  -7.47  -4.80  -461.266282    2      1      

Converged after 16 iterations.

Dipole moment: (-56.666459, -38.770081, -0.111818) |e|*Ang

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

Kinetic:        +90.792845
Potential:     -250.194563
External:        +0.000000
XC:            -324.304725
Entropy (-ST):   -1.820285
Local:          +23.350304
--------------------------
Free energy:   -462.176425
Extrapolated:  -461.266282

Fermi level: -6.46475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53234    0.14730
  0   331     -6.47634    0.11755
  0   332     -6.44931    0.10255
  0   333     -6.42350    0.08851

  1   330     -6.54189    0.30393
  1   331     -6.52736    0.28960
  1   332     -6.51042    0.27211
  1   333     -6.37130    0.12534


