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

User:   hao@node052.cluster
Date:   Sun Nov 28 16:09:40 2021
Arch:   x86_64
Pid:    65365
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: 97.14 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      3.230795    1.647283   23.164976    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249900    4.613770   23.008702    ( 0.0000,  0.0000,  0.0000)
  74 N      3.224271    1.839938   24.251098    ( 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  16:14:33  +0.79   +inf  -585.329972    3      1      
iter:   2  16:18:17  -0.12  -1.03  -537.940546    38     1      
iter:   3  16:22:01  +0.35  -1.09  -969.163579    37     1      
iter:   4  16:25:43  -0.30  -0.87  -542.286883    38     1      
iter:   5  16:29:25  -0.54  -1.17  -473.361574    38     1      
iter:   6  16:33:07  -1.31  -1.38  -465.065154    37     1      
iter:   7  16:36:49  -1.11  -1.47  -475.962975    36     1      
iter:   8  16:40:31  -1.74  -1.37  -464.465338    3      1      
iter:   9  16:44:13  -1.94  -1.49  -463.511824    37     1      
iter:  10  16:47:57  -1.82  -1.50  -463.257449    36     1      
iter:  11  16:51:43  -1.93  -1.54  -462.133316    3      1      
iter:  12  16:55:27  -2.08  -1.60  -462.343491    3      1      
iter:  13  16:59:11  -1.92  -1.66  -466.572240    3      1      
iter:  14  17:02:55  -2.17  -1.59  -463.360276    3      1      
iter:  15  17:06:39  -2.01  -1.77  -466.415360    37     1      
iter:  16  17:10:24  -1.83  -1.64  -465.221053    37     1      
iter:  17  17:14:08  -2.25  -1.76  -464.707609    2      1      
iter:  18  17:17:53  -2.42  -1.80  -462.444375    3      1      
iter:  19  17:21:36  -2.57  -2.02  -461.639645    3      1      
iter:  20  17:25:22  -2.85  -2.18  -461.245257    3      1      
iter:  21  17:29:07  -3.15  -2.48  -461.254052    3      1      
iter:  22  17:32:53  -3.40  -2.48  -461.315776    3      1      
iter:  23  17:36:38  -3.81  -2.36  -461.294421    3      1      
iter:  24  17:40:22  -3.92  -2.38  -461.221150    3      1      
iter:  25  17:44:07  -4.09  -2.50  -461.211809    3      1      
iter:  26  17:47:50  -4.19  -2.52  -461.221463    3      1      
iter:  27  17:51:31  -3.79  -2.52  -461.194099    3      1      
iter:  28  17:55:13  -4.08  -2.73  -461.196652    3      1      
iter:  29  17:58:56  -4.08  -2.81  -461.199077    3      1      
iter:  30  18:02:41  -3.96  -2.83  -461.217809    2      1      
iter:  31  18:06:26  -4.02  -2.83  -461.193942    3      1      
iter:  32  18:10:12  -4.63  -3.28  -461.193399    2      1      
iter:  33  18:13:57  -4.66  -3.36  -461.192502    2      1      
iter:  34  18:17:42  -4.66  -3.45  -461.192254    2      1      
iter:  35  18:21:27  -4.91  -3.68  -461.191765    2      1      
iter:  36  18:25:12  -5.08  -3.77  -461.192351    2      1      
iter:  37  18:28:55  -5.24  -3.79  -461.192437    2      1      
iter:  38  18:32:37  -5.52  -3.82  -461.192836    2      1      
iter:  39  18:36:21  -5.54  -3.70  -461.192873    2      1      
iter:  40  18:40:03  -5.84  -4.11  -461.192858    2      1      
iter:  41  18:43:45  -5.90  -4.15  -461.192667    2      1      
iter:  42  18:47:29  -6.17  -3.97  -461.193006    2      1      
iter:  43  18:51:13  -6.32  -4.21  -461.192707    2      1      
iter:  44  18:54:57  -6.50  -4.25  -461.192832    2      1      
iter:  45  18:58:42  -6.63  -4.38  -461.192965    2      1      
iter:  46  19:02:25  -6.81  -4.56  -461.193062    2      1      
iter:  47  19:06:06  -7.03  -4.54  -461.192943    2      1      
iter:  48  19:09:48  -7.09  -4.55  -461.193043    2      1      
iter:  49  19:13:32  -7.24  -4.76  -461.193002    2      1      
iter:  50  19:17:15  -7.28  -4.76  -461.193048    2      1      
iter:  51  19:20:58  -7.32  -4.90  -461.192998    2      1      
iter:  52  19:24:37  -7.47  -4.93  -461.193046    2      1      

Converged after 52 iterations.

Dipole moment: (-56.668677, -38.695315, -0.120699) |e|*Ang

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

Kinetic:        +88.726971
Potential:     -248.498832
External:        +0.000000
XC:            -323.879634
Entropy (-ST):   -1.826237
Local:          +23.371568
--------------------------
Free energy:   -462.106164
Extrapolated:  -461.193046

Fermi level: -6.47263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54035    0.14736
  0   331     -6.47613    0.11305
  0   332     -6.45618    0.10199
  0   333     -6.43212    0.08891

  1   330     -6.54952    0.30368
  1   331     -6.53379    0.28813
  1   332     -6.51833    0.27213
  1   333     -6.38123    0.12719



Forces in eV/Ang:
  0 O    -0.00014   -0.02105    1.18629
  1 Rh    0.00003   -0.01146   -0.94856
  2 Rh    0.00009    0.00044    1.09613
  3 O    -1.20346   -0.00008   -0.62958
  4 O     1.20337   -0.00009   -0.62950
  5 O     0.00012   -0.00154   -0.68036
  6 O    -0.00008   -0.01951    0.66873
  7 Rh    0.00039    0.01400   -0.04117
  8 Rh    0.00011   -0.03486    0.40114
  9 O    -1.02036    0.00400    0.04228
 10 O     1.02053    0.00379    0.04264
 11 O    -0.00185   -0.02120   -0.34019
 12 O     0.00018   -0.00246    0.00161
 13 Rh    0.00266   -0.03109    0.01051
 14 Rh   -0.00016    0.00164    0.00020
 15 O     0.00735    0.01103    0.00539
 16 O    -0.00354    0.00973    0.00007
 17 O     0.00749    0.06431    0.03536
 18 O     0.00634    0.01678   -0.00489
 19 Rh   -0.00174    0.01902    0.00280
 20 Rh   -0.01547   -0.18139   -0.00114
 21 O     0.00648    0.01451   -0.02341
 22 O     0.00380    0.00840   -0.03541
 23 O    -0.00665    0.01981   -0.01414
 24 O     0.00000   -0.00422    1.20859
 25 Rh    0.00004   -0.01008   -0.92714
 26 Rh    0.00016   -0.00017    1.08333
 27 O    -1.23216    0.01490   -0.63461
 28 O     1.23208    0.01493   -0.63455
 29 O     0.00008    0.00338   -0.64556
 30 O    -0.00030    0.00599    0.74136
 31 Rh    0.00018   -0.00435   -0.02708
 32 Rh    0.00048   -0.02442    0.28611
 33 O    -1.04485    0.00703    0.02610
 34 O     1.04494    0.00689    0.02635
 35 O    -0.00216   -0.02088   -0.39791
 36 O     0.00039   -0.00066    0.00113
 37 Rh    0.00332    0.01021   -0.00524
 38 Rh    0.00033    0.03592   -0.00429
 39 O     0.00114   -0.02687    0.00452
 40 O    -0.00016   -0.02699    0.00274
 41 O     0.00098    0.02662   -0.00207
 42 O     0.00364    0.00488    0.00437
 43 Rh   -0.00275   -0.01740    0.02258
 44 Rh    0.01282   -0.22416    0.83269
 45 O     0.07730   -0.10969   -0.07956
 46 O    -0.06573   -0.09795   -0.07964
 47 O     0.00601   -0.00137   -0.00601
 48 O    -0.00003    0.02562    1.18470
 49 Rh    0.00000    0.02097   -0.93344
 50 Rh    0.00009   -0.00012    1.09607
 51 O    -1.23156   -0.01495   -0.63375
 52 O     1.23151   -0.01498   -0.63370
 53 O    -0.00001   -0.00080   -0.71578
 54 O    -0.00017    0.01365    0.67084
 55 Rh    0.00022   -0.00870   -0.03355
 56 Rh    0.00056    0.05720    0.38785
 57 O    -1.05831   -0.01286    0.03682
 58 O     1.05843   -0.01256    0.03713
 59 O    -0.00196    0.04152   -0.35752
 60 O    -0.00001    0.03156   -0.00495
 61 Rh    0.00254   -0.02225   -0.00413
 62 Rh    0.00123   -0.02815   -0.00255
 63 O    -0.00070    0.01806    0.01061
 64 O     0.00275    0.01943    0.01039
 65 O     0.00040    0.02669   -0.01735
 66 O     0.00619   -0.00363   -0.00044
 67 Rh    0.00111    0.03823   -0.00973
 68 Rh    0.00563    0.05132    0.04900
 69 O    -0.06946   -0.06750    0.12549
 70 O     0.07029   -0.07362    0.11081
 71 O     0.00903    0.00610   -0.00758
 72 N     0.04504    0.20832   -0.37355
 73 O    -0.00312    0.53594   -0.96409
 74 N    -0.01176   -0.18298    0.35371

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      3.231483    1.648460   23.162485    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249905    4.611175   23.008160    ( 0.0000,  0.0000,  0.0000)
  74 N      3.224381    1.844781   24.252123    ( 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  21:08:43  -3.92   +inf  -461.232092    3      1      
iter:   2  21:12:24  -3.36  -2.82  -462.510858    3      1      
iter:   3  21:16:06  -3.54  -1.98  -461.213301    3      1      
iter:   4  21:19:48  -4.38  -2.94  -461.195137    3      1      
iter:   5  21:23:29  -5.10  -3.57  -461.192932    3      1      
iter:   6  21:27:10  -5.39  -3.71  -461.193026    2      1      
iter:   7  21:30:52  -5.69  -4.05  -461.192053    3      1      
iter:   8  21:34:33  -5.62  -3.57  -461.191553    2      1      
iter:   9  21:38:14  -5.47  -3.56  -461.191644    3      1      
iter:  10  21:41:55  -5.82  -4.20  -461.191310    2      1      
iter:  11  21:45:36  -5.87  -3.71  -461.191333    2      1      
iter:  12  21:49:15  -6.38  -4.34  -461.191674    2      1      
iter:  13  21:52:56  -6.86  -4.44  -461.191581    2      1      
iter:  14  21:56:36  -6.60  -4.56  -461.191650    2      1      
iter:  15  22:00:16  -6.53  -4.72  -461.191669    2      1      
iter:  16  22:03:56  -6.57  -4.67  -461.191506    2      1      
iter:  17  22:07:36  -7.10  -4.80  -461.191562    2      1      
iter:  18  22:11:17  -7.50  -4.96  -461.191569    2      1      

Converged after 18 iterations.

Dipole moment: (-56.668559, -38.692329, -0.121582) |e|*Ang

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

Kinetic:        +88.195123
Potential:     -248.064818
External:        +0.000000
XC:            -323.768298
Entropy (-ST):   -1.826365
Local:          +23.359607
--------------------------
Free energy:   -462.104751
Extrapolated:  -461.191569

Fermi level: -6.47309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54081    0.14736
  0   331     -6.47603    0.11275
  0   332     -6.45662    0.10198
  0   333     -6.43267    0.08896

  1   330     -6.54998    0.30368
  1   331     -6.53419    0.28808
  1   332     -6.51877    0.27211
  1   333     -6.38182    0.12732



Forces in eV/Ang:
  0 O    -0.00014   -0.02103    1.18325
  1 Rh    0.00003   -0.01149   -0.94798
  2 Rh    0.00009    0.00044    1.09893
  3 O    -1.20438   -0.00009   -0.62969
  4 O     1.20429   -0.00009   -0.62961
  5 O     0.00012   -0.00153   -0.68078
  6 O    -0.00008   -0.01948    0.67069
  7 Rh    0.00039    0.01406   -0.04062
  8 Rh    0.00012   -0.03487    0.40153
  9 O    -1.02018    0.00401    0.04274
 10 O     1.02034    0.00380    0.04310
 11 O    -0.00185   -0.02121   -0.33965
 12 O     0.00018   -0.00221    0.00123
 13 Rh    0.00253   -0.03015    0.01007
 14 Rh   -0.00017    0.00168    0.00044
 15 O     0.00755    0.01106    0.00552
 16 O    -0.00374    0.00978    0.00021
 17 O     0.00725    0.06417    0.03185
 18 O     0.00630    0.01665   -0.00529
 19 Rh   -0.00166    0.01896    0.00331
 20 Rh   -0.01373   -0.18204    0.00367
 21 O     0.00770    0.01268   -0.02537
 22 O     0.00272    0.00689   -0.03676
 23 O    -0.00649    0.02012   -0.01356
 24 O     0.00000   -0.00423    1.20555
 25 Rh    0.00004   -0.01008   -0.92654
 26 Rh    0.00016   -0.00018    1.08614
 27 O    -1.23307    0.01490   -0.63471
 28 O     1.23299    0.01493   -0.63465
 29 O     0.00008    0.00333   -0.64601
 30 O    -0.00030    0.00600    0.74329
 31 Rh    0.00018   -0.00436   -0.02656
 32 Rh    0.00047   -0.02435    0.28671
 33 O    -1.04462    0.00703    0.02653
 34 O     1.04472    0.00690    0.02679
 35 O    -0.00216   -0.02093   -0.39742
 36 O     0.00042   -0.00029    0.00067
 37 Rh    0.00319    0.00947   -0.00608
 38 Rh    0.00032    0.03579   -0.00395
 39 O     0.00137   -0.02688    0.00457
 40 O    -0.00039   -0.02701    0.00279
 41 O     0.00098    0.02705   -0.00093
 42 O     0.00363    0.00440    0.00415
 43 Rh   -0.00267   -0.01693    0.02333
 44 Rh    0.01272   -0.22754    0.82571
 45 O     0.08133   -0.10965   -0.08731
 46 O    -0.06961   -0.09810   -0.08680
 47 O     0.00599   -0.00123   -0.00660
 48 O    -0.00003    0.02561    1.18166
 49 Rh    0.00000    0.02099   -0.93286
 50 Rh    0.00008   -0.00012    1.09883
 51 O    -1.23246   -0.01495   -0.63384
 52 O     1.23242   -0.01498   -0.63380
 53 O    -0.00001   -0.00074   -0.71624
 54 O    -0.00017    0.01361    0.67277
 55 Rh    0.00022   -0.00873   -0.03309
 56 Rh    0.00056    0.05714    0.38845
 57 O    -1.05810   -0.01288    0.03727
 58 O     1.05822   -0.01257    0.03758
 59 O    -0.00195    0.04155   -0.35703
 60 O     0.00002    0.03120   -0.00552
 61 Rh    0.00252   -0.02266   -0.00455
 62 Rh    0.00122   -0.02800   -0.00230
 63 O    -0.00047    0.01798    0.01085
 64 O     0.00252    0.01935    0.01062
 65 O     0.00038    0.02655   -0.01749
 66 O     0.00618   -0.00347   -0.00056
 67 Rh    0.00111    0.03805   -0.01125
 68 Rh    0.00560    0.05419    0.04743
 69 O    -0.07044   -0.06950    0.12595
 70 O     0.07129   -0.07565    0.11125
 71 O     0.00899    0.00586   -0.00801
 72 N     0.02704    0.28874    0.19675
 73 O    -0.00538    0.53431   -0.95490
 74 N    -0.00528   -0.31203   -0.22224

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      3.233298    1.653259   23.162389    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249890    4.604555   23.005216    ( 0.0000,  0.0000,  0.0000)
  74 N      3.224758    1.856730   24.247867    ( 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  22:49:28  -3.35   +inf  -461.214604    3      1      
iter:   2  22:53:04  -3.31  -2.84  -462.143398    3      1      
iter:   3  22:56:40  -3.44  -2.10  -461.350463    3      1      
iter:   4  23:00:16  -4.04  -2.44  -461.190523    3      1      
iter:   5  23:03:51  -4.77  -3.56  -461.192764    3      1      
iter:   6  23:07:27  -5.32  -3.48  -461.190383    2      1      
iter:   7  23:11:02  -5.46  -3.76  -461.189340    2      1      
iter:   8  23:14:39  -5.66  -3.99  -461.188878    2      1      
iter:   9  23:18:15  -5.54  -4.17  -461.188688    3      1      
iter:  10  23:21:50  -6.01  -3.91  -461.188931    2      1      
iter:  11  23:25:26  -5.88  -3.99  -461.188757    2      1      
iter:  12  23:29:03  -6.33  -4.32  -461.188531    2      1      
iter:  13  23:32:38  -6.90  -4.41  -461.188786    2      1      
iter:  14  23:36:14  -6.82  -4.49  -461.188611    2      1      
iter:  15  23:39:49  -6.69  -4.58  -461.188600    2      1      
iter:  16  23:43:26  -6.98  -4.34  -461.188798    2      1      
iter:  17  23:47:02  -6.91  -4.25  -461.188662    2      1      
iter:  18  23:50:37  -7.18  -4.64  -461.188659    2      1      
iter:  19  23:54:13  -7.37  -4.82  -461.188700    2      1      
iter:  20  23:57:48  -8.01  -5.05  -461.188704    2      1      

Converged after 20 iterations.

Dipole moment: (-56.668318, -38.688310, -0.119472) |e|*Ang

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

Kinetic:        +88.779976
Potential:     -248.525662
External:        +0.000000
XC:            -323.891748
Entropy (-ST):   -1.826321
Local:          +23.361890
--------------------------
Free energy:   -462.101864
Extrapolated:  -461.188704

Fermi level: -6.47196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53967    0.14735
  0   331     -6.47409    0.11230
  0   332     -6.45551    0.10200
  0   333     -6.43153    0.08895

  1   330     -6.54872    0.30356
  1   331     -6.53322    0.28824
  1   332     -6.51761    0.27209
  1   333     -6.38104    0.12763



Forces in eV/Ang:
  0 O    -0.00014   -0.02111    1.18284
  1 Rh    0.00004   -0.01152   -0.95020
  2 Rh    0.00009    0.00023    1.09655
  3 O    -1.20424   -0.00009   -0.63011
  4 O     1.20415   -0.00009   -0.63004
  5 O     0.00012   -0.00162   -0.68013
  6 O    -0.00008   -0.01962    0.66930
  7 Rh    0.00040    0.01411   -0.04184
  8 Rh    0.00013   -0.03516    0.40025
  9 O    -1.02019    0.00400    0.04241
 10 O     1.02035    0.00379    0.04276
 11 O    -0.00186   -0.02136   -0.34013
 12 O     0.00019   -0.00184    0.00190
 13 Rh    0.00222   -0.02912    0.01016
 14 Rh   -0.00016    0.00140   -0.00033
 15 O     0.00742    0.01104    0.00493
 16 O    -0.00362    0.00979   -0.00038
 17 O     0.00655    0.06179    0.03138
 18 O     0.00625    0.01636   -0.00441
 19 Rh   -0.00170    0.01923    0.00441
 20 Rh   -0.00847   -0.17824    0.00027
 21 O     0.00676    0.01391   -0.02123
 22 O     0.00400    0.00884   -0.03157
 23 O    -0.00672    0.02103   -0.01279
 24 O     0.00000   -0.00428    1.20502
 25 Rh    0.00005   -0.01031   -0.92875
 26 Rh    0.00016   -0.00019    1.08364
 27 O    -1.23294    0.01482   -0.63523
 28 O     1.23286    0.01484   -0.63517
 29 O     0.00008    0.00339   -0.64549
 30 O    -0.00030    0.00601    0.74205
 31 Rh    0.00018   -0.00469   -0.02773
 32 Rh    0.00046   -0.02460    0.28563
 33 O    -1.04462    0.00696    0.02614
 34 O     1.04472    0.00683    0.02639
 35 O    -0.00215   -0.02099   -0.39791
 36 O     0.00049   -0.00110    0.00108
 37 Rh    0.00290    0.00900   -0.00624
 38 Rh    0.00032    0.03599   -0.00465
 39 O     0.00118   -0.02705    0.00381
 40 O    -0.00019   -0.02721    0.00202
 41 O     0.00098    0.02853   -0.00111
 42 O     0.00366    0.00444    0.00482
 43 Rh   -0.00269   -0.01701    0.02645
 44 Rh    0.01234   -0.23193    0.77860
 45 O     0.08561   -0.11623   -0.09058
 46 O    -0.07356   -0.10508   -0.08894
 47 O     0.00591   -0.00286   -0.00363
 48 O    -0.00003    0.02574    1.18123
 49 Rh    0.00001    0.02123   -0.93506
 50 Rh    0.00008    0.00011    1.09644
 51 O    -1.23231   -0.01487   -0.63436
 52 O     1.23227   -0.01489   -0.63432
 53 O    -0.00002   -0.00062   -0.71578
 54 O    -0.00017    0.01375    0.67144
 55 Rh    0.00023   -0.00841   -0.03428
 56 Rh    0.00055    0.05752    0.38759
 57 O    -1.05811   -0.01278    0.03694
 58 O     1.05822   -0.01248    0.03726
 59 O    -0.00195    0.04170   -0.35740
 60 O     0.00009    0.03179   -0.00517
 61 Rh    0.00245   -0.02263   -0.00567
 62 Rh    0.00121   -0.02779   -0.00320
 63 O    -0.00052    0.01802    0.01061
 64 O     0.00258    0.01939    0.01037
 65 O     0.00038    0.02586   -0.01952
 66 O     0.00623   -0.00382    0.00007
 67 Rh    0.00113    0.03875   -0.01163
 68 Rh    0.00555    0.05849    0.05066
 69 O    -0.07395   -0.07297    0.13358
 70 O     0.07484   -0.07915    0.11884
 71 O     0.00891    0.00658   -0.00599
 72 N     0.01265    0.21616   -0.17859
 73 O    -0.00612    0.54733   -0.89377
 74 N     0.02262   -0.28229    0.22676

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      3.234458    1.657135   23.162105    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249872    4.599027   23.003889    ( 0.0000,  0.0000,  0.0000)
  74 N      3.225623    1.866503   24.245452    ( 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  00:35:58  -3.55   +inf  -461.257074    2      1      
iter:   2  00:39:34  -2.90  -2.59  -465.244654    3      1      
iter:   3  00:43:11  -3.16  -1.76  -461.206411    3      1      
iter:   4  00:46:50  -3.95  -2.93  -461.188853    3      1      
iter:   5  00:50:29  -4.64  -3.40  -461.186846    3      1      
iter:   6  00:54:08  -4.94  -3.65  -461.184832    2      1      
iter:   7  00:57:47  -5.50  -4.06  -461.184898    2      1      
iter:   8  01:01:25  -5.70  -4.09  -461.184294    2      1      
iter:   9  01:05:02  -5.95  -4.31  -461.184403    2      1      
iter:  10  01:08:41  -6.15  -4.38  -461.184320    2      1      
iter:  11  01:12:18  -6.46  -4.26  -461.184324    2      1      
iter:  12  01:15:54  -6.84  -4.52  -461.184079    2      1      
iter:  13  01:19:30  -7.18  -4.51  -461.184221    2      1      
iter:  14  01:23:06  -7.53  -4.83  -461.184266    2      1      

Converged after 14 iterations.

Dipole moment: (-56.667997, -38.685499, -0.117940) |e|*Ang

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

Kinetic:        +89.061308
Potential:     -248.751279
External:        +0.000000
XC:            -323.943508
Entropy (-ST):   -1.826326
Local:          +23.362375
--------------------------
Free energy:   -462.097429
Extrapolated:  -461.184266

Fermi level: -6.47065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53830    0.14732
  0   331     -6.47208    0.11191
  0   332     -6.45420    0.10199
  0   333     -6.43025    0.08897

  1   330     -6.54733    0.30348
  1   331     -6.53195    0.28828
  1   332     -6.51626    0.27204
  1   333     -6.37998    0.12786



Forces in eV/Ang:
  0 O    -0.00014   -0.02104    1.18286
  1 Rh    0.00004   -0.01153   -0.94958
  2 Rh    0.00009    0.00038    1.09707
  3 O    -1.20435   -0.00008   -0.62964
  4 O     1.20426   -0.00008   -0.62957
  5 O     0.00011   -0.00148   -0.68034
  6 O    -0.00008   -0.01953    0.66925
  7 Rh    0.00040    0.01421   -0.04245
  8 Rh    0.00013   -0.03489    0.39995
  9 O    -1.02011    0.00401    0.04223
 10 O     1.02027    0.00380    0.04257
 11 O    -0.00186   -0.02119   -0.33987
 12 O     0.00019   -0.00150    0.00267
 13 Rh    0.00209   -0.02843    0.01127
 14 Rh   -0.00017    0.00183   -0.00023
 15 O     0.00734    0.01111    0.00515
 16 O    -0.00355    0.00989   -0.00014
 17 O     0.00613    0.06038    0.03584
 18 O     0.00630    0.01644   -0.00378
 19 Rh   -0.00120    0.01841    0.00124
 20 Rh   -0.00647   -0.17959   -0.01244
 21 O     0.00556    0.01341   -0.02281
 22 O     0.00527    0.00942   -0.03159
 23 O    -0.00557    0.01912   -0.01502
 24 O    -0.00000   -0.00432    1.20512
 25 Rh    0.00006   -0.01015   -0.92811
 26 Rh    0.00016   -0.00021    1.08419
 27 O    -1.23306    0.01485   -0.63469
 28 O     1.23299    0.01487   -0.63464
 29 O     0.00007    0.00343   -0.64579
 30 O    -0.00030    0.00600    0.74196
 31 Rh    0.00019   -0.00453   -0.02828
 32 Rh    0.00045   -0.02483    0.28544
 33 O    -1.04454    0.00700    0.02595
 34 O     1.04464    0.00688    0.02619
 35 O    -0.00215   -0.02105   -0.39767
 36 O     0.00052   -0.00178    0.00183
 37 Rh    0.00277    0.00886   -0.00473
 38 Rh    0.00030    0.03579   -0.00474
 39 O     0.00100   -0.02702    0.00408
 40 O    -0.00001   -0.02719    0.00232
 41 O     0.00101    0.02877    0.00032
 42 O     0.00363    0.00388    0.00582
 43 Rh   -0.00215   -0.01523    0.01925
 44 Rh    0.01206   -0.23159    0.75956
 45 O     0.09194   -0.11788   -0.10720
 46 O    -0.07981   -0.10754   -0.10393
 47 O     0.00604   -0.00062   -0.00515
 48 O    -0.00003    0.02572    1.18124
 49 Rh    0.00001    0.02107   -0.93442
 50 Rh    0.00008   -0.00001    1.09693
 51 O    -1.23243   -0.01491   -0.63383
 52 O     1.23238   -0.01493   -0.63379
 53 O    -0.00002   -0.00073   -0.71612
 54 O    -0.00017    0.01366    0.67141
 55 Rh    0.00023   -0.00865   -0.03485
 56 Rh    0.00055    0.05734    0.38747
 57 O    -1.05802   -0.01283    0.03675
 58 O     1.05813   -0.01253    0.03708
 59 O    -0.00195    0.04155   -0.35714
 60 O     0.00012    0.03239   -0.00481
 61 Rh    0.00242   -0.02279   -0.00585
 62 Rh    0.00120   -0.02793   -0.00341
 63 O    -0.00065    0.01783    0.01087
 64 O     0.00271    0.01919    0.01062
 65 O     0.00040    0.02556   -0.02000
 66 O     0.00621   -0.00393    0.00091
 67 Rh    0.00121    0.03853   -0.01489
 68 Rh    0.00549    0.06181    0.05098
 69 O    -0.07761   -0.07632    0.13842
 70 O     0.07851   -0.08251    0.12362
 71 O     0.00899    0.00614   -0.00594
 72 N     0.00715    0.17267   -0.30054
 73 O    -0.00458    0.57966   -0.87526
 74 N     0.02048   -0.30362    0.35384

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      3.237503    1.667345   23.159392    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249888    4.583278   23.001858    ( 0.0000,  0.0000,  0.0000)
  74 N      3.228307    1.894497   24.240715    ( 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  02:28:42  -2.68   +inf  -461.253150    3      1      
iter:   2  02:32:17  -2.78  -2.56  -465.597776    2      1      
iter:   3  02:35:53  -3.12  -1.74  -461.181347    2      1      
iter:   4  02:39:29  -3.82  -3.15  -461.173354    3      1      
iter:   5  02:43:05  -4.23  -3.38  -461.171914    3      1      
iter:   6  02:46:41  -4.73  -3.62  -461.170609    3      1      
iter:   7  02:50:16  -4.78  -3.93  -461.169055    3      1      
iter:   8  02:53:52  -4.88  -3.64  -461.169685    2      1      
iter:   9  02:57:28  -5.13  -4.12  -461.169451    2      1      
iter:  10  03:01:03  -5.67  -4.15  -461.169532    2      1      
iter:  11  03:04:39  -6.18  -4.32  -461.169908    2      1      
iter:  12  03:08:15  -6.33  -3.95  -461.169625    2      1      
iter:  13  03:11:51  -6.48  -4.25  -461.169153    2      1      
iter:  14  03:15:26  -6.43  -4.09  -461.169717    2      1      
iter:  15  03:19:02  -6.64  -4.30  -461.169290    2      1      
iter:  16  03:22:37  -6.82  -4.36  -461.169571    2      1      
iter:  17  03:26:14  -7.15  -4.55  -461.169302    2      1      
iter:  18  03:29:49  -7.38  -4.78  -461.169349    2      1      
iter:  19  03:33:24  -7.38  -4.59  -461.169360    2      1      
iter:  20  03:36:55  -7.75  -4.81  -461.169339    2      1      

Converged after 20 iterations.

Dipole moment: (-56.667577, -38.674519, -0.119116) |e|*Ang

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

Kinetic:        +89.003070
Potential:     -248.696357
External:        +0.000000
XC:            -323.924724
Entropy (-ST):   -1.827055
Local:          +23.362199
--------------------------
Free energy:   -462.082867
Extrapolated:  -461.169339

Fermi level: -6.47065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53855    0.14745
  0   331     -6.46938    0.11040
  0   332     -6.45414    0.10196
  0   333     -6.43047    0.08908

  1   330     -6.54748    0.30362
  1   331     -6.53170    0.28802
  1   332     -6.51629    0.27207
  1   333     -6.38055    0.12837



Forces in eV/Ang:
  0 O    -0.00013   -0.02099    1.18183
  1 Rh    0.00005   -0.01166   -0.94739
  2 Rh    0.00009    0.00041    1.10049
  3 O    -1.20475   -0.00010   -0.62977
  4 O     1.20466   -0.00010   -0.62969
  5 O     0.00011   -0.00153   -0.68092
  6 O    -0.00009   -0.01950    0.67212
  7 Rh    0.00042    0.01427   -0.03999
  8 Rh    0.00015   -0.03471    0.40143
  9 O    -1.02033    0.00401    0.04295
 10 O     1.02049    0.00378    0.04329
 11 O    -0.00187   -0.02128   -0.33912
 12 O     0.00022   -0.00102    0.00223
 13 Rh    0.00163   -0.02589    0.01180
 14 Rh   -0.00020    0.00152    0.00112
 15 O     0.00753    0.01102    0.00560
 16 O    -0.00377    0.00984    0.00038
 17 O     0.00535    0.05505    0.03132
 18 O     0.00611    0.01510   -0.00533
 19 Rh   -0.00164    0.01764    0.00160
 20 Rh    0.00073   -0.16410   -0.01561
 21 O     0.00673    0.01339   -0.02467
 22 O     0.00481    0.00958   -0.03306
 23 O    -0.00734    0.02337   -0.01528
 24 O    -0.00000   -0.00440    1.20408
 25 Rh    0.00007   -0.01008   -0.92596
 26 Rh    0.00015   -0.00017    1.08764
 27 O    -1.23347    0.01487   -0.63484
 28 O     1.23339    0.01489   -0.63479
 29 O     0.00006    0.00352   -0.64654
 30 O    -0.00029    0.00598    0.74478
 31 Rh    0.00020   -0.00450   -0.02586
 32 Rh    0.00043   -0.02510    0.28750
 33 O    -1.04474    0.00702    0.02660
 34 O     1.04484    0.00691    0.02684
 35 O    -0.00213   -0.02114   -0.39676
 36 O     0.00067   -0.00189    0.00175
 37 Rh    0.00234    0.00713   -0.00635
 38 Rh    0.00028    0.03614   -0.00357
 39 O     0.00117   -0.02721    0.00329
 40 O    -0.00019   -0.02743    0.00157
 41 O     0.00096    0.03311    0.00099
 42 O     0.00373    0.00377    0.00430
 43 Rh   -0.00265   -0.01401    0.02674
 44 Rh    0.01176   -0.25913    0.74363
 45 O     0.10445   -0.13031   -0.12218
 46 O    -0.09157   -0.11981   -0.11836
 47 O     0.00566   -0.00386   -0.00357
 48 O    -0.00004    0.02572    1.18018
 49 Rh    0.00002    0.02107   -0.93224
 50 Rh    0.00008   -0.00005    1.10030
 51 O    -1.23280   -0.01492   -0.63394
 52 O     1.23275   -0.01494   -0.63389
 53 O    -0.00003   -0.00060   -0.71706
 54 O    -0.00016    0.01363    0.67427
 55 Rh    0.00024   -0.00864   -0.03253
 56 Rh    0.00055    0.05722    0.39010
 57 O    -1.05824   -0.01280    0.03753
 58 O     1.05834   -0.01250    0.03788
 59 O    -0.00194    0.04159   -0.35618
 60 O     0.00023    0.03258   -0.00628
 61 Rh    0.00234   -0.02302   -0.00608
 62 Rh    0.00117   -0.02767   -0.00191
 63 O     0.00000    0.01780    0.01159
 64 O     0.00205    0.01916    0.01135
 65 O     0.00029    0.02478   -0.01965
 66 O     0.00631   -0.00415   -0.00040
 67 Rh    0.00118    0.03974   -0.01818
 68 Rh    0.00539    0.06895    0.04619
 69 O    -0.08444   -0.08573    0.14571
 70 O     0.08543   -0.09199    0.13076
 71 O     0.00865    0.00569   -0.00756
 72 N     0.00093    0.18701   -0.09989
 73 O    -0.00828    0.68704   -0.84516
 74 N    -0.03294   -0.33657    0.12648

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      3.237423    1.667888   23.160345    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249909    4.583210   23.002831    ( 0.0000,  0.0000,  0.0000)
  74 N      3.228379    1.895910   24.239418    ( 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  04:20:59  -4.48   +inf  -461.199732    3      1      
iter:   2  04:24:35  -3.40  -2.82  -462.414668    3      1      
iter:   3  04:28:11  -3.71  -2.00  -461.187237    3      1      
iter:   4  04:31:46  -4.09  -2.98  -461.168831    3      1      
iter:   5  04:35:22  -4.92  -3.98  -461.168256    2      1      
iter:   6  04:38:57  -5.35  -4.17  -461.168804    2      1      
iter:   7  04:42:32  -5.81  -3.90  -461.168351    2      1      
iter:   8  04:46:07  -5.77  -4.11  -461.168221    2      1      
iter:   9  04:49:43  -6.13  -4.00  -461.167892    2      1      
iter:  10  04:53:18  -6.26  -4.24  -461.167852    2      1      
iter:  11  04:56:54  -6.73  -4.37  -461.167771    2      1      
iter:  12  05:00:29  -7.35  -4.61  -461.167674    2      1      
iter:  13  05:04:05  -7.50  -4.72  -461.167729    2      1      

Converged after 13 iterations.

Dipole moment: (-56.667942, -38.673281, -0.120282) |e|*Ang

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

Kinetic:        +89.372181
Potential:     -249.009320
External:        +0.000000
XC:            -323.986579
Entropy (-ST):   -1.826814
Local:          +23.369396
--------------------------
Free energy:   -462.081136
Extrapolated:  -461.167729

Fermi level: -6.47196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53979    0.14742
  0   331     -6.47099    0.11057
  0   332     -6.45546    0.10197
  0   333     -6.43168    0.08904

  1   330     -6.54872    0.30356
  1   331     -6.53303    0.28805
  1   332     -6.51756    0.27204
  1   333     -6.38189    0.12840



Forces in eV/Ang:
  0 O    -0.00014   -0.02102    1.18434
  1 Rh    0.00005   -0.01168   -0.94884
  2 Rh    0.00009    0.00036    1.09674
  3 O    -1.20433   -0.00011   -0.62975
  4 O     1.20425   -0.00010   -0.62968
  5 O     0.00011   -0.00152   -0.68071
  6 O    -0.00008   -0.01954    0.66839
  7 Rh    0.00042    0.01425   -0.04138
  8 Rh    0.00014   -0.03477    0.40061
  9 O    -1.02031    0.00399    0.04264
 10 O     1.02047    0.00377    0.04298
 11 O    -0.00188   -0.02125   -0.34062
 12 O     0.00022   -0.00091    0.00197
 13 Rh    0.00168   -0.02589    0.01149
 14 Rh   -0.00019    0.00172    0.00017
 15 O     0.00741    0.01108    0.00546
 16 O    -0.00366    0.00990    0.00025
 17 O     0.00519    0.05497    0.03464
 18 O     0.00625    0.01585   -0.00539
 19 Rh   -0.00128    0.01767    0.00054
 20 Rh    0.00027   -0.16544   -0.01835
 21 O     0.00450    0.01410   -0.02225
 22 O     0.00677    0.01080   -0.03002
 23 O    -0.00623    0.02059   -0.02021
 24 O    -0.00000   -0.00438    1.20660
 25 Rh    0.00006   -0.01008   -0.92738
 26 Rh    0.00015   -0.00015    1.08387
 27 O    -1.23305    0.01489   -0.63483
 28 O     1.23298    0.01491   -0.63478
 29 O     0.00007    0.00356   -0.64628
 30 O    -0.00029    0.00603    0.74115
 31 Rh    0.00020   -0.00448   -0.02720
 32 Rh    0.00043   -0.02511    0.28656
 33 O    -1.04469    0.00702    0.02626
 34 O     1.04479    0.00692    0.02649
 35 O    -0.00214   -0.02111   -0.39835
 36 O     0.00065   -0.00240    0.00150
 37 Rh    0.00240    0.00716   -0.00580
 38 Rh    0.00028    0.03598   -0.00446
 39 O     0.00101   -0.02723    0.00354
 40 O    -0.00003   -0.02744    0.00184
 41 O     0.00097    0.03282    0.00169
 42 O     0.00370    0.00334    0.00468
 43 Rh   -0.00226   -0.01390    0.02248
 44 Rh    0.01174   -0.25980    0.75679
 45 O     0.10480   -0.12940   -0.12476
 46 O    -0.09219   -0.11932   -0.12020
 47 O     0.00591   -0.00190   -0.00817
 48 O    -0.00004    0.02574    1.18271
 49 Rh    0.00002    0.02109   -0.93366
 50 Rh    0.00008   -0.00003    1.09658
 51 O    -1.23239   -0.01493   -0.63392
 52 O     1.23234   -0.01495   -0.63388
 53 O    -0.00003   -0.00065   -0.71689
 54 O    -0.00017    0.01362    0.67053
 55 Rh    0.00024   -0.00864   -0.03390
 56 Rh    0.00054    0.05728    0.38917
 57 O    -1.05819   -0.01279    0.03719
 58 O     1.05829   -0.01249    0.03754
 59 O    -0.00194    0.04154   -0.35772
 60 O     0.00022    0.03278   -0.00661
 61 Rh    0.00235   -0.02302   -0.00681
 62 Rh    0.00118   -0.02773   -0.00319
 63 O    -0.00005    0.01780    0.01139
 64 O     0.00210    0.01916    0.01117
 65 O     0.00036    0.02480   -0.02055
 66 O     0.00628   -0.00421   -0.00030
 67 Rh    0.00126    0.03998   -0.01837
 68 Rh    0.00538    0.06883    0.04904
 69 O    -0.08399   -0.08431    0.14886
 70 O     0.08494   -0.09058    0.13408
 71 O     0.00887    0.00587   -0.01102
 72 N     0.01142    0.17325   -0.34450
 73 O    -0.00792    0.68685   -0.85307
 74 N    -0.02941   -0.21686    0.36042

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      3.237738    1.670201   23.160634    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249922    4.582138   23.004505    ( 0.0000,  0.0000,  0.0000)
  74 N      3.228431    1.903171   24.237302    ( 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  06:04:04  -3.90   +inf  -461.161847    3      1      
iter:   2  06:07:37  -4.40  -3.40  -461.198542    3      1      
iter:   3  06:11:12  -4.67  -2.85  -461.167608    3      1      
iter:   4  06:14:47  -5.00  -3.24  -461.166071    3      1      
iter:   5  06:18:22  -5.51  -3.40  -461.163038    2      1      
iter:   6  06:21:57  -5.96  -4.29  -461.163385    2      1      
iter:   7  06:25:32  -5.91  -4.00  -461.162951    2      1      
iter:   8  06:29:07  -5.77  -4.46  -461.163032    2      1      
iter:   9  06:32:43  -6.62  -4.28  -461.162938    2      1      
iter:  10  06:36:18  -6.78  -4.79  -461.162955    2      1      
iter:  11  06:39:54  -7.00  -4.88  -461.162796    2      1      
iter:  12  06:43:30  -7.53  -4.62  -461.163020    2      1      

Converged after 12 iterations.

Dipole moment: (-56.667542, -38.673785, -0.118729) |e|*Ang

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

Kinetic:        +89.463193
Potential:     -249.072555
External:        +0.000000
XC:            -324.009353
Entropy (-ST):   -1.827083
Local:          +23.369236
--------------------------
Free energy:   -462.076561
Extrapolated:  -461.163020

Fermi level: -6.47151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53927    0.14738
  0   331     -6.47121    0.11094
  0   332     -6.45517    0.10205
  0   333     -6.43113    0.08898

  1   330     -6.54818    0.30346
  1   331     -6.53271    0.28818
  1   332     -6.51703    0.27194
  1   333     -6.38170    0.12864



Forces in eV/Ang:
  0 O    -0.00014   -0.02093    1.18296
  1 Rh    0.00005   -0.01165   -0.95069
  2 Rh    0.00009    0.00050    1.09654
  3 O    -1.20408   -0.00010   -0.62974
  4 O     1.20399   -0.00010   -0.62967
  5 O     0.00011   -0.00147   -0.67936
  6 O    -0.00008   -0.01949    0.66872
  7 Rh    0.00042    0.01430   -0.04218
  8 Rh    0.00014   -0.03458    0.39933
  9 O    -1.01999    0.00400    0.04233
 10 O     1.02015    0.00378    0.04266
 11 O    -0.00187   -0.02120   -0.34019
 12 O     0.00020   -0.00025    0.00241
 13 Rh    0.00165   -0.02611    0.01148
 14 Rh   -0.00018    0.00174   -0.00056
 15 O     0.00722    0.01108    0.00510
 16 O    -0.00346    0.00991   -0.00015
 17 O     0.00494    0.05434    0.03479
 18 O     0.00624    0.01563   -0.00437
 19 Rh   -0.00123    0.01732   -0.00005
 20 Rh    0.00141   -0.16742   -0.02393
 21 O     0.00420    0.01508   -0.02264
 22 O     0.00712    0.01204   -0.03007
 23 O    -0.00608    0.02024   -0.01657
 24 O    -0.00000   -0.00440    1.20528
 25 Rh    0.00007   -0.00996   -0.92926
 26 Rh    0.00015   -0.00018    1.08371
 27 O    -1.23279    0.01491   -0.63477
 28 O     1.23272    0.01493   -0.63472
 29 O     0.00007    0.00357   -0.64503
 30 O    -0.00029    0.00604    0.74132
 31 Rh    0.00020   -0.00441   -0.02804
 32 Rh    0.00042   -0.02521    0.28519
 33 O    -1.04440    0.00706    0.02603
 34 O     1.04449    0.00695    0.02626
 35 O    -0.00214   -0.02115   -0.39797
 36 O     0.00064   -0.00269    0.00193
 37 Rh    0.00237    0.00691   -0.00554
 38 Rh    0.00029    0.03592   -0.00553
 39 O     0.00083   -0.02723    0.00315
 40 O     0.00016   -0.02745    0.00142
 41 O     0.00096    0.03307    0.00172
 42 O     0.00368    0.00329    0.00569
 43 Rh   -0.00220   -0.01425    0.02202
 44 Rh    0.01181   -0.26166    0.78217
 45 O     0.10613   -0.13057   -0.12116
 46 O    -0.09346   -0.12067   -0.11623
 47 O     0.00594   -0.00208   -0.00627
 48 O    -0.00004    0.02566    1.18132
 49 Rh    0.00002    0.02094   -0.93552
 50 Rh    0.00008   -0.00014    1.09636
 51 O    -1.23213   -0.01496   -0.63388
 52 O     1.23208   -0.01498   -0.63383
 53 O    -0.00003   -0.00069   -0.71553
 54 O    -0.00017    0.01358    0.67090
 55 Rh    0.00024   -0.00876   -0.03473
 56 Rh    0.00054    0.05715    0.38793
 57 O    -1.05789   -0.01284    0.03693
 58 O     1.05799   -0.01255    0.03729
 59 O    -0.00194    0.04152   -0.35725
 60 O     0.00022    0.03253   -0.00614
 61 Rh    0.00235   -0.02239   -0.00705
 62 Rh    0.00118   -0.02770   -0.00400
 63 O    -0.00023    0.01778    0.01088
 64 O     0.00229    0.01914    0.01063
 65 O     0.00038    0.02503   -0.02208
 66 O     0.00627   -0.00410    0.00067
 67 Rh    0.00125    0.04079   -0.01834
 68 Rh    0.00538    0.06870    0.05020
 69 O    -0.08402   -0.08438    0.15186
 70 O     0.08501   -0.09068    0.13699
 71 O     0.00886    0.00637   -0.00808
 72 N     0.01360    0.11144   -0.54397
 73 O    -0.00589    0.69338   -0.88344
 74 N    -0.02706   -0.17554    0.55555

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      3.240366    1.681457   23.157027    ( 0.0000,  0.0000,  0.0000)
  73 O      3.249991    4.570719   23.008911    ( 0.0000,  0.0000,  0.0000)
  74 N      3.229746    1.940860   24.231201    ( 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  07:41:00  -2.49   +inf  -461.222816    3      1      
iter:   2  07:44:34  -2.80  -2.59  -464.634565    3      1      
iter:   3  07:48:10  -3.19  -1.77  -461.188185    3      1      
iter:   4  07:51:45  -3.60  -2.75  -461.146598    3      1      
iter:   5  07:55:19  -4.11  -3.48  -461.143801    3      1      
iter:   6  07:58:53  -4.55  -3.42  -461.143562    2      1      
iter:   7  08:02:28  -4.61  -3.62  -461.141897    3      1      
iter:   8  08:06:02  -4.46  -3.61  -461.141619    3      1      
iter:   9  08:09:37  -4.94  -3.83  -461.142091    2      1      
iter:  10  08:13:12  -5.60  -4.00  -461.142056    2      1      
iter:  11  08:16:47  -5.89  -4.20  -461.142578    2      1      
iter:  12  08:20:22  -6.15  -3.83  -461.141789    2      1      
iter:  13  08:23:57  -5.92  -4.23  -461.142091    2      1      
iter:  14  08:27:32  -6.38  -4.27  -461.141687    2      1      
iter:  15  08:31:06  -6.74  -4.30  -461.141588    2      1      
iter:  16  08:34:41  -6.50  -4.31  -461.141565    2      1      
iter:  17  08:38:11  -6.36  -4.40  -461.141596    2      1      
iter:  18  08:41:39  -6.93  -4.59  -461.141640    2      1      
iter:  19  08:45:07  -7.00  -4.55  -461.142000    2      1      
iter:  20  08:48:35  -7.23  -4.24  -461.141684    2      1      
iter:  21  08:52:03  -7.87  -4.86  -461.141679    2      1      

Converged after 21 iterations.

Dipole moment: (-56.667307, -38.661950, -0.123708) |e|*Ang

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

Kinetic:        +88.682166
Potential:     -248.417644
External:        +0.000000
XC:            -323.857650
Entropy (-ST):   -1.828481
Local:          +23.365689
--------------------------
Free energy:   -462.055919
Extrapolated:  -461.141679

Fermi level: -6.47490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54294    0.14751
  0   331     -6.47188    0.10943
  0   332     -6.45838    0.10195
  0   333     -6.43476    0.08911

  1   330     -6.55174    0.30363
  1   331     -6.53593    0.28799
  1   332     -6.52044    0.27196
  1   333     -6.38548    0.12899



Forces in eV/Ang:
  0 O    -0.00013   -0.02095    1.18136
  1 Rh    0.00006   -0.01173   -0.94854
  2 Rh    0.00009    0.00043    1.09970
  3 O    -1.20464   -0.00011   -0.63002
  4 O     1.20456   -0.00011   -0.62995
  5 O     0.00010   -0.00155   -0.68103
  6 O    -0.00009   -0.01952    0.67154
  7 Rh    0.00043    0.01434   -0.04060
  8 Rh    0.00016   -0.03454    0.40056
  9 O    -1.02040    0.00400    0.04245
 10 O     1.02055    0.00376    0.04278
 11 O    -0.00189   -0.02124   -0.33965
 12 O     0.00023   -0.00000    0.00192
 13 Rh    0.00120   -0.02389    0.01258
 14 Rh   -0.00020    0.00169    0.00133
 15 O     0.00733    0.01104    0.00540
 16 O    -0.00359    0.00992    0.00022
 17 O     0.00414    0.05119    0.02763
 18 O     0.00615    0.01446   -0.00574
 19 Rh   -0.00132    0.01666    0.00520
 20 Rh    0.00787   -0.16014   -0.03060
 21 O     0.00488    0.01469   -0.02336
 22 O     0.00699    0.01238   -0.02960
 23 O    -0.00661    0.02300   -0.01707
 24 O    -0.00001   -0.00443    1.20364
 25 Rh    0.00008   -0.01000   -0.92710
 26 Rh    0.00015   -0.00015    1.08685
 27 O    -1.23338    0.01491   -0.63509
 28 O     1.23330    0.01492   -0.63505
 29 O     0.00006    0.00359   -0.64685
 30 O    -0.00028    0.00601    0.74429
 31 Rh    0.00020   -0.00446   -0.02644
 32 Rh    0.00041   -0.02528    0.28684
 33 O    -1.04481    0.00709    0.02605
 34 O     1.04491    0.00700    0.02628
 35 O    -0.00212   -0.02118   -0.39731
 36 O     0.00078   -0.00231    0.00250
 37 Rh    0.00196    0.00353   -0.00485
 38 Rh    0.00026    0.03609   -0.00331
 39 O     0.00108   -0.02723    0.00303
 40 O    -0.00010   -0.02750    0.00135
 41 O     0.00090    0.03557    0.00254
 42 O     0.00375    0.00336    0.00456
 43 Rh   -0.00228   -0.01328    0.02948
 44 Rh    0.01197   -0.29002    0.89930
 45 O     0.11544   -0.13578   -0.13490
 46 O    -0.10220   -0.12630   -0.12870
 47 O     0.00575   -0.00382   -0.00554
 48 O    -0.00004    0.02571    1.17973
 49 Rh    0.00002    0.02102   -0.93336
 50 Rh    0.00008   -0.00008    1.09949
 51 O    -1.23269   -0.01495   -0.63417
 52 O     1.23264   -0.01497   -0.63413
 53 O    -0.00004   -0.00055   -0.71743
 54 O    -0.00016    0.01362    0.67370
 55 Rh    0.00026   -0.00869   -0.03316
 56 Rh    0.00054    0.05706    0.38987
 57 O    -1.05834   -0.01285    0.03704
 58 O     1.05843   -0.01256    0.03742
 59 O    -0.00194    0.04151   -0.35654
 60 O     0.00033    0.03210   -0.00742
 61 Rh    0.00227   -0.02126   -0.00583
 62 Rh    0.00116   -0.02764   -0.00207
 63 O     0.00012    0.01767    0.01170
 64 O     0.00193    0.01903    0.01146
 65 O     0.00031    0.02470   -0.02119
 66 O     0.00634   -0.00405   -0.00074
 67 Rh    0.00127    0.04145   -0.01574
 68 Rh    0.00530    0.06984    0.05107
 69 O    -0.08946   -0.09057    0.15664
 70 O     0.09050   -0.09696    0.14170
 71 O     0.00865    0.00588   -0.00886
 72 N    -0.02086    0.17026   -0.09213
 73 O     0.01552    0.74059   -1.03378
 74 N     0.01662   -0.35178    0.11716

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      3.242190    1.690254   23.157141    ( 0.0000,  0.0000,  0.0000)
  73 O      3.250411    4.560762   23.010277    ( 0.0000,  0.0000,  0.0000)
  74 N      3.231604    1.968812   24.223466    ( 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  09:27:28  -2.76   +inf  -461.144379    3      1      
iter:   2  09:31:01  -3.28  -2.91  -461.934915    3      1      
iter:   3  09:34:35  -3.61  -2.08  -461.130818    2      1      
iter:   4  09:38:08  -4.17  -3.37  -461.127384    3      1      
iter:   5  09:41:41  -4.63  -3.47  -461.126189    3      1      
iter:   6  09:45:15  -4.80  -3.77  -461.127799    2      1      
iter:   7  09:48:48  -4.89  -3.46  -461.125716    2      1      
iter:   8  09:52:21  -4.75  -3.98  -461.125270    3      1      
iter:   9  09:55:55  -5.34  -3.91  -461.124833    2      1      
iter:  10  09:59:28  -5.76  -4.29  -461.124583    2      1      
iter:  11  10:03:01  -6.22  -4.33  -461.124758    2      1      
iter:  12  10:06:34  -6.16  -4.32  -461.124432    2      1      
iter:  13  10:10:07  -6.28  -3.82  -461.124380    2      1      
iter:  14  10:13:40  -6.55  -4.42  -461.124956    2      1      
iter:  15  10:17:14  -6.93  -4.15  -461.124620    2      1      
iter:  16  10:20:46  -7.06  -4.50  -461.124452    2      1      
iter:  17  10:24:19  -6.95  -4.73  -461.124667    2      1      
iter:  18  10:27:47  -7.12  -4.31  -461.124516    2      1      
iter:  19  10:31:16  -7.18  -4.30  -461.124534    2      1      
iter:  20  10:34:45  -7.56  -4.58  -461.124503    2      1      

Converged after 20 iterations.

Dipole moment: (-56.667108, -38.655417, -0.124302) |e|*Ang

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

Kinetic:        +89.035761
Potential:     -248.674507
External:        +0.000000
XC:            -323.937361
Entropy (-ST):   -1.829011
Local:          +23.366110
--------------------------
Free energy:   -462.039008
Extrapolated:  -461.124503

Fermi level: -6.47593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54402    0.14754
  0   331     -6.47195    0.10890
  0   332     -6.45959    0.10205
  0   333     -6.43571    0.08906

  1   330     -6.55265    0.30352
  1   331     -6.53691    0.28795
  1   332     -6.52130    0.27179
  1   333     -6.38722    0.12965



Forces in eV/Ang:
  0 O    -0.00013   -0.02098    1.18222
  1 Rh    0.00007   -0.01193   -0.94952
  2 Rh    0.00009    0.00035    1.09769
  3 O    -1.20427   -0.00015   -0.63022
  4 O     1.20418   -0.00014   -0.63015
  5 O     0.00010   -0.00162   -0.68016
  6 O    -0.00009   -0.01965    0.67089
  7 Rh    0.00044    0.01425   -0.04102
  8 Rh    0.00015   -0.03455    0.40018
  9 O    -1.02015    0.00399    0.04274
 10 O     1.02030    0.00375    0.04306
 11 O    -0.00188   -0.02128   -0.33937
 12 O     0.00024    0.00060    0.00189
 13 Rh    0.00099   -0.02349    0.01217
 14 Rh   -0.00021    0.00156    0.00030
 15 O     0.00728    0.01099    0.00552
 16 O    -0.00356    0.00989    0.00035
 17 O     0.00343    0.04824    0.02291
 18 O     0.00612    0.01387   -0.00533
 19 Rh   -0.00125    0.01678    0.00935
 20 Rh    0.01187   -0.15546   -0.03461
 21 O     0.00266    0.01797   -0.01714
 22 O     0.00947    0.01630   -0.02261
 23 O    -0.00666    0.02407   -0.01132
 24 O    -0.00001   -0.00443    1.20453
 25 Rh    0.00008   -0.00992   -0.92808
 26 Rh    0.00015   -0.00003    1.08484
 27 O    -1.23300    0.01489   -0.63533
 28 O     1.23293    0.01490   -0.63529
 29 O     0.00006    0.00375   -0.64619
 30 O    -0.00029    0.00609    0.74361
 31 Rh    0.00021   -0.00444   -0.02684
 32 Rh    0.00040   -0.02540    0.28657
 33 O    -1.04457    0.00706    0.02634
 34 O     1.04466    0.00697    0.02657
 35 O    -0.00211   -0.02116   -0.39709
 36 O     0.00084   -0.00282    0.00280
 37 Rh    0.00188    0.00252   -0.00506
 38 Rh    0.00024    0.03639   -0.00440
 39 O     0.00097   -0.02734    0.00273
 40 O    -0.00001   -0.02765    0.00105
 41 O     0.00063    0.03790    0.00300
 42 O     0.00376    0.00349    0.00517
 43 Rh   -0.00244   -0.01374    0.03624
 44 Rh    0.01243   -0.30914    0.92989
 45 O     0.12210   -0.14620   -0.13431
 46 O    -0.10817   -0.13645   -0.12626
 47 O     0.00575   -0.00640   -0.00147
 48 O    -0.00004    0.02574    1.18067
 49 Rh    0.00003    0.02111   -0.93433
 50 Rh    0.00008   -0.00010    1.09749
 51 O    -1.23230   -0.01490   -0.63436
 52 O     1.23226   -0.01492   -0.63432
 53 O    -0.00004   -0.00052   -0.71683
 54 O    -0.00017    0.01368    0.67298
 55 Rh    0.00026   -0.00857   -0.03366
 56 Rh    0.00051    0.05702    0.38996
 57 O    -1.05811   -0.01280    0.03737
 58 O     1.05819   -0.01251    0.03775
 59 O    -0.00193    0.04148   -0.35624
 60 O     0.00040    0.03217   -0.00810
 61 Rh    0.00233   -0.02057   -0.00651
 62 Rh    0.00114   -0.02768   -0.00321
 63 O     0.00018    0.01765    0.01199
 64 O     0.00186    0.01903    0.01173
 65 O     0.00031    0.02436   -0.02342
 66 O     0.00637   -0.00439   -0.00049
 67 Rh    0.00116    0.04302   -0.01571
 68 Rh    0.00529    0.07339    0.05776
 69 O    -0.09358   -0.09399    0.16715
 70 O     0.09485   -0.10088    0.15258
 71 O     0.00858    0.00743   -0.00485
 72 N    -0.03410    0.04675   -0.54486
 73 O     0.01645    0.78198   -1.07010
 74 N     0.05240   -0.22579    0.57309

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      3.244614    1.701925   23.156226    ( 0.0000,  0.0000,  0.0000)
  73 O      3.250995    4.547202   23.012501    ( 0.0000,  0.0000,  0.0000)
  74 N      3.234238    2.007576   24.213954    ( 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  11:20:16  -2.49   +inf  -461.109334    2      1      
iter:   2  11:23:50  -3.09  -2.89  -461.998030    3      1      
iter:   3  11:27:23  -3.50  -2.08  -461.108502    3      1      
iter:   4  11:30:56  -3.96  -3.17  -461.103889    3      1      
iter:   5  11:34:29  -4.29  -3.21  -461.098774    3      1      
iter:   6  11:38:02  -4.49  -3.76  -461.098207    2      1      
iter:   7  11:41:36  -4.49  -3.88  -461.097099    2      1      
iter:   8  11:45:10  -4.65  -3.92  -461.097550    2      1      
iter:   9  11:48:43  -5.13  -4.18  -461.097767    2      1      
iter:  10  11:52:17  -5.71  -4.29  -461.097309    2      1      
iter:  11  11:55:50  -6.11  -4.07  -461.097527    2      1      
iter:  12  11:59:23  -6.23  -4.39  -461.098030    1      1      
iter:  13  12:02:57  -6.34  -4.10  -461.097624    2      1      
iter:  14  12:06:31  -6.64  -4.04  -461.097656    2      1      
iter:  15  12:10:04  -6.94  -4.43  -461.097686    2      1      
iter:  16  12:13:37  -6.94  -4.45  -461.097790    2      1      
iter:  17  12:17:12  -6.98  -4.55  -461.097474    2      1      
iter:  18  12:20:46  -7.21  -4.37  -461.097629    2      1      
iter:  19  12:24:18  -7.36  -4.86  -461.097631    2      1      
iter:  20  12:27:47  -7.50  -4.65  -461.097700    2      1      

Converged after 20 iterations.

Dipole moment: (-56.667014, -38.644810, -0.125260) |e|*Ang

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

Kinetic:        +89.262607
Potential:     -248.841620
External:        +0.000000
XC:            -323.968585
Entropy (-ST):   -1.829989
Local:          +23.364893
--------------------------
Free energy:   -462.012694
Extrapolated:  -461.097700

Fermi level: -6.47743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54559    0.14758
  0   331     -6.47147    0.10780
  0   332     -6.46109    0.10205
  0   333     -6.43720    0.08905

  1   330     -6.55404    0.30341
  1   331     -6.53863    0.28818
  1   332     -6.52267    0.27164
  1   333     -6.38954    0.13040



Forces in eV/Ang:
  0 O    -0.00013   -0.02090    1.18332
  1 Rh    0.00008   -0.01182   -0.95183
  2 Rh    0.00009    0.00045    1.09582
  3 O    -1.20386   -0.00012   -0.62994
  4 O     1.20378   -0.00011   -0.62987
  5 O     0.00010   -0.00160   -0.67910
  6 O    -0.00010   -0.01960    0.66782
  7 Rh    0.00044    0.01447   -0.04315
  8 Rh    0.00015   -0.03419    0.39755
  9 O    -1.02022    0.00397    0.04135
 10 O     1.02038    0.00373    0.04167
 11 O    -0.00189   -0.02123   -0.34097
 12 O     0.00025    0.00185    0.00205
 13 Rh    0.00070   -0.02195    0.01300
 14 Rh   -0.00022    0.00174   -0.00022
 15 O     0.00703    0.01106    0.00453
 16 O    -0.00334    0.00999   -0.00066
 17 O     0.00296    0.04443    0.02251
 18 O     0.00602    0.01302   -0.00599
 19 Rh   -0.00119    0.01568    0.00548
 20 Rh    0.01659   -0.15071   -0.05239
 21 O     0.00263    0.02021   -0.02115
 22 O     0.00990    0.01904   -0.02596
 23 O    -0.00730    0.02704   -0.01704
 24 O    -0.00001   -0.00455    1.20560
 25 Rh    0.00009   -0.00994   -0.93043
 26 Rh    0.00014   -0.00014    1.08296
 27 O    -1.23261    0.01488   -0.63503
 28 O     1.23253    0.01489   -0.63499
 29 O     0.00005    0.00380   -0.64535
 30 O    -0.00028    0.00601    0.74059
 31 Rh    0.00022   -0.00447   -0.02895
 32 Rh    0.00038   -0.02596    0.28447
 33 O    -1.04465    0.00707    0.02498
 34 O     1.04474    0.00700    0.02520
 35 O    -0.00211   -0.02130   -0.39879
 36 O     0.00091   -0.00369    0.00313
 37 Rh    0.00175   -0.00002   -0.00527
 38 Rh    0.00022    0.03642   -0.00482
 39 O     0.00068   -0.02753    0.00126
 40 O     0.00026   -0.02790   -0.00045
 41 O     0.00024    0.04119    0.00270
 42 O     0.00381    0.00310    0.00512
 43 Rh   -0.00269   -0.01246    0.03789
 44 Rh    0.01318   -0.33623    0.99454
 45 O     0.13343   -0.15731   -0.14637
 46 O    -0.11842   -0.14689   -0.13640
 47 O     0.00556   -0.00812   -0.00530
 48 O    -0.00004    0.02576    1.18167
 49 Rh    0.00003    0.02096   -0.93666
 50 Rh    0.00008   -0.00007    1.09553
 51 O    -1.23189   -0.01492   -0.63408
 52 O     1.23185   -0.01494   -0.63404
 53 O    -0.00005   -0.00048   -0.71604
 54 O    -0.00016    0.01369    0.67007
 55 Rh    0.00027   -0.00871   -0.03576
 56 Rh    0.00049    0.05703    0.38818
 57 O    -1.05818   -0.01276    0.03608
 58 O     1.05825   -0.01248    0.03648
 59 O    -0.00192    0.04145   -0.35754
 60 O     0.00047    0.03196   -0.00901
 61 Rh    0.00241   -0.01957   -0.00709
 62 Rh    0.00113   -0.02767   -0.00409
 63 O     0.00030    0.01758    0.01140
 64 O     0.00172    0.01898    0.01112
 65 O     0.00034    0.02392   -0.02477
 66 O     0.00644   -0.00430   -0.00073
 67 Rh    0.00103    0.04427   -0.01888
 68 Rh    0.00519    0.07681    0.05593
 69 O    -0.09831   -0.10060    0.17332
 70 O     0.09995   -0.10818    0.15912
 71 O     0.00842    0.00641   -0.01120
 72 N    -0.05120   -0.02271   -0.66514
 73 O    -0.00538    0.85109   -1.14909
 74 N    -0.01381   -0.27364    0.67734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245861    1.711164   23.155237    ( 0.0000,  0.0000,  0.0000)
  73 O      3.251595    4.536146   23.016707    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235661    2.046300   24.204036    ( 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  13:23:05  -2.50   +inf  -461.182380    3      1      
iter:   2  13:26:39  -2.67  -2.51  -466.251002    3      1      
iter:   3  13:30:12  -3.06  -1.70  -461.116674    2      1      
iter:   4  13:33:44  -3.45  -2.74  -461.070261    3      1      
iter:   5  13:37:16  -4.02  -3.58  -461.068759    3      1      
iter:   6  13:40:49  -4.43  -3.51  -461.070118    2      1      
iter:   7  13:44:22  -4.62  -3.65  -461.067689    3      1      
iter:   8  13:47:55  -4.65  -3.72  -461.067567    2      1      
iter:   9  13:51:28  -4.81  -3.98  -461.067565    2      1      
iter:  10  13:55:01  -5.30  -4.17  -461.068224    2      1      
iter:  11  13:58:34  -5.93  -3.93  -461.067686    2      1      
iter:  12  14:02:07  -6.26  -4.17  -461.068024    2      1      
iter:  13  14:05:40  -6.34  -4.10  -461.067578    2      1      
iter:  14  14:09:13  -6.59  -4.19  -461.067977    2      1      
iter:  15  14:12:44  -6.78  -4.34  -461.067579    2      1      
iter:  16  14:16:10  -6.82  -4.36  -461.067510    2      1      
iter:  17  14:19:37  -6.93  -4.21  -461.067635    2      1      
iter:  18  14:23:05  -7.35  -4.87  -461.067550    2      1      
iter:  19  14:26:33  -7.75  -4.94  -461.067579    2      1      

Converged after 19 iterations.

Dipole moment: (-56.666956, -38.636172, -0.128518) |e|*Ang

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

Kinetic:        +89.180309
Potential:     -248.759730
External:        +0.000000
XC:            -323.940216
Entropy (-ST):   -1.831406
Local:          +23.367760
--------------------------
Free energy:   -461.983282
Extrapolated:  -461.067579

Fermi level: -6.47915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54761    0.14773
  0   331     -6.47078    0.10647
  0   332     -6.46274    0.10202
  0   333     -6.43904    0.08912

  1   330     -6.55595    0.30360
  1   331     -6.54011    0.28794
  1   332     -6.52429    0.27155
  1   333     -6.39183    0.13093



Forces in eV/Ang:
  0 O    -0.00013   -0.02085    1.18173
  1 Rh    0.00009   -0.01180   -0.94848
  2 Rh    0.00009    0.00049    1.10003
  3 O    -1.20473   -0.00012   -0.62988
  4 O     1.20464   -0.00011   -0.62982
  5 O     0.00010   -0.00164   -0.68046
  6 O    -0.00009   -0.01960    0.67093
  7 Rh    0.00044    0.01461   -0.04157
  8 Rh    0.00014   -0.03397    0.39891
  9 O    -1.02036    0.00399    0.04143
 10 O     1.02052    0.00374    0.04175
 11 O    -0.00188   -0.02118   -0.34018
 12 O     0.00027    0.00243    0.00141
 13 Rh    0.00056   -0.02089    0.01502
 14 Rh   -0.00023    0.00198    0.00119
 15 O     0.00699    0.01107    0.00521
 16 O    -0.00331    0.01002    0.00006
 17 O     0.00225    0.04417    0.02259
 18 O     0.00611    0.01225   -0.00713
 19 Rh   -0.00084    0.01467    0.00800
 20 Rh    0.01896   -0.15604   -0.07232
 21 O     0.00083    0.02096   -0.02067
 22 O     0.01175    0.02055   -0.02434
 23 O    -0.00647    0.02661   -0.01870
 24 O    -0.00001   -0.00459    1.20400
 25 Rh    0.00009   -0.00993   -0.92713
 26 Rh    0.00014   -0.00016    1.08717
 27 O    -1.23347    0.01487   -0.63495
 28 O     1.23340    0.01489   -0.63492
 29 O     0.00005    0.00387   -0.64684
 30 O    -0.00028    0.00602    0.74380
 31 Rh    0.00023   -0.00446   -0.02737
 32 Rh    0.00038   -0.02621    0.28619
 33 O    -1.04481    0.00711    0.02504
 34 O     1.04490    0.00704    0.02525
 35 O    -0.00209   -0.02140   -0.39786
 36 O     0.00098   -0.00392    0.00351
 37 Rh    0.00178   -0.00269   -0.00331
 38 Rh    0.00019    0.03631   -0.00329
 39 O     0.00073   -0.02760    0.00165
 40 O     0.00019   -0.02801   -0.00004
 41 O    -0.00006    0.04339    0.00481
 42 O     0.00382    0.00285    0.00468
 43 Rh   -0.00258   -0.01067    0.03767
 44 Rh    0.01413   -0.36128    1.08270
 45 O     0.14329   -0.16319   -0.16212
 46 O    -0.12772   -0.15243   -0.14969
 47 O     0.00575   -0.00734   -0.00638
 48 O    -0.00004    0.02576    1.18006
 49 Rh    0.00003    0.02092   -0.93332
 50 Rh    0.00008   -0.00008    1.09969
 51 O    -1.23275   -0.01492   -0.63403
 52 O     1.23271   -0.01495   -0.63399
 53 O    -0.00005   -0.00045   -0.71763
 54 O    -0.00016    0.01367    0.67319
 55 Rh    0.00027   -0.00879   -0.03421
 56 Rh    0.00047    0.05700    0.39007
 57 O    -1.05833   -0.01280    0.03619
 58 O     1.05840   -0.01251    0.03659
 59 O    -0.00191    0.04143   -0.35658
 60 O     0.00050    0.03225   -0.01043
 61 Rh    0.00253   -0.01894   -0.00568
 62 Rh    0.00111   -0.02762   -0.00275
 63 O     0.00057    0.01747    0.01215
 64 O     0.00142    0.01891    0.01185
 65 O     0.00029    0.02400   -0.02491
 66 O     0.00645   -0.00430   -0.00174
 67 Rh    0.00096    0.04487   -0.01782
 68 Rh    0.00521    0.07785    0.05669
 69 O    -0.10250   -0.10445    0.18095
 70 O     0.10437   -0.11270    0.16725
 71 O     0.00848    0.00604   -0.01127
 72 N    -0.03379    0.00590   -0.65102
 73 O    -0.00264    0.94518   -1.25806
 74 N     0.01933   -0.28730    0.73697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    1.586429   16.548697    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.238715    0.009927   17.790784    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.000422    1.583356   17.830261    ( 0.0000,  0.0000,  0.0000)
  15 O      1.247820    0.001605   17.817807    ( 0.0000,  0.0000,  0.0000)
  16 O      5.229311    0.001907   17.820611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.235399    1.578742   19.070843    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003080    1.575054   19.815404    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.006231   -0.004334   21.094906    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.243014    1.591211   21.048313    ( 0.0000,  0.0000,  0.0000)
  21 O      4.478955   -0.021739   21.133424    ( 0.0000,  0.0000,  0.0000)
  22 O      2.010905   -0.024910   21.140946    ( 0.0000,  0.0000,  0.0000)
  23 O      0.010121    1.595326   22.285922    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.238751    4.739997   16.542895    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.238609    3.180288   17.819665    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.000384    4.748189   17.823398    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250741    3.169847   17.819864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.226622    3.169474   17.822038    ( 0.0000,  0.0000,  0.0000)
  41 O      3.238784    4.760341   19.073285    ( 0.0000,  0.0000,  0.0000)
  42 O      0.003345    4.758813   19.802219    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.004966    3.177252   21.068824    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.244106    4.760403   21.208216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485905    3.190761   21.019289    ( 0.0000,  0.0000,  0.0000)
  46 O      2.000514    3.190938   21.021516    ( 0.0000,  0.0000,  0.0000)
  47 O      0.006560    4.747164   22.274275    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.238977    7.916632   16.537307    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.238801    6.305004   17.797571    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.000305    7.914893   17.825204    ( 0.0000,  0.0000,  0.0000)
  63 O      1.249657    6.326050   17.812535    ( 0.0000,  0.0000,  0.0000)
  64 O      5.227732    6.326020   17.813832    ( 0.0000,  0.0000,  0.0000)
  65 O      3.237195    7.905268   19.021070    ( 0.0000,  0.0000,  0.0000)
  66 O      0.003273    7.915937   19.813156    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.006476    6.330302   21.079094    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.245329    7.916605   20.938503    ( 0.0000,  0.0000,  0.0000)
  69 O      4.483446    6.344334   21.084590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007600    6.345553   21.089111    ( 0.0000,  0.0000,  0.0000)
  71 O      0.006553    7.911762   22.290982    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247285    1.720554   23.153850    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252147    4.524972   23.020956    ( 0.0000,  0.0000,  0.0000)
  74 N      3.237197    2.085216   24.194914    ( 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  15:30:58  -2.48   +inf  -461.220549    3      1      
iter:   2  15:34:31  -2.55  -2.46  -468.439339    3      1      
iter:   3  15:38:05  -2.75  -1.63  -461.245595    3      1      
iter:   4  15:41:37  -3.51  -2.42  -461.064786    3      1      
iter:   5  15:45:10  -4.01  -2.91  -461.041427    3      1      
iter:   6  15:48:43  -4.40  -3.27  -461.038810    3      1      
iter:   7  15:52:16  -4.81  -3.58  -461.036748    3      1      
iter:   8  15:55:49  -4.79  -3.71  -461.034304    3      1      
iter:   9  15:59:23  -5.02  -3.57  -461.036218    2      1      
iter:  10  16:02:55  -5.10  -3.64  -461.033961    3      1      
iter:  11  16:06:29  -5.11  -3.61  -461.033200    3      1      
iter:  12  16:10:02  -5.31  -3.81  -461.034425    2      1      
iter:  13  16:13:36  -5.97  -3.96  -461.034003    2      1      
iter:  14  16:17:09  -6.39  -4.30  -461.034539    2      1      
iter:  15  16:20:40  -6.43  -3.84  -461.033740    2      1      
iter:  16  16:24:07  -6.45  -4.23  -461.034165    2      1      
iter:  17  16:27:36  -6.58  -4.38  -461.033900    2      1      
iter:  18  16:31:05  -6.91  -4.51  -461.033948    2      1      
iter:  19  16:34:33  -7.13  -4.48  -461.033906    2      1      
iter:  20  16:38:02  -7.09  -4.64  -461.034035    2      1      
iter:  21  16:41:30  -7.25  -4.26  -461.033857    2      1      
iter:  22  16:44:59  -7.80  -4.70  -461.033945    2      1      

Converged after 22 iterations.

Dipole moment: (-56.666854, -38.625674, -0.131809) |e|*Ang

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

Kinetic:        +88.810043
Potential:     -248.452120
External:        +0.000000
XC:            -323.848703
Entropy (-ST):   -1.832578
Local:          +23.373124
--------------------------
Free energy:   -461.950234
Extrapolated:  -461.033945

Fermi level: -6.48200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.55069    0.14784
  0   331     -6.47195    0.10553
  0   332     -6.46568    0.10207
  0   333     -6.44186    0.08911

  1   330     -6.55888    0.30367
  1   331     -6.54289    0.28786
  1   332     -6.52694    0.27134
  1   333     -6.39562    0.13180



Forces in eV/Ang:
  0 O    -0.00013   -0.02096    1.18319
  1 Rh    0.00010   -0.01206   -0.94864
  2 Rh    0.00009    0.00030    1.09918
  3 O    -1.20439   -0.00018   -0.62983
  4 O     1.20431   -0.00017   -0.62977
  5 O     0.00009   -0.00176   -0.67962
  6 O    -0.00009   -0.01973    0.67099
  7 Rh    0.00043    0.01438   -0.04073
  8 Rh    0.00013   -0.03412    0.39961
  9 O    -1.02034    0.00393    0.04301
 10 O     1.02050    0.00368    0.04332
 11 O    -0.00188   -0.02133   -0.33940
 12 O     0.00028    0.00295    0.00148
 13 Rh    0.00041   -0.01995    0.01618
 14 Rh   -0.00025    0.00187    0.00115
 15 O     0.00691    0.01103    0.00580
 16 O    -0.00325    0.01000    0.00068
 17 O     0.00183    0.04295    0.02086
 18 O     0.00613    0.01155   -0.00776
 19 Rh   -0.00060    0.01372    0.00922
 20 Rh    0.02132   -0.16323   -0.08549
 21 O    -0.00095    0.02200   -0.02111
 22 O     0.01364    0.02225   -0.02405
 23 O    -0.00608    0.02539   -0.02177
 24 O    -0.00001   -0.00452    1.20547
 25 Rh    0.00009   -0.00987   -0.92725
 26 Rh    0.00014    0.00003    1.08633
 27 O    -1.23315    0.01487   -0.63496
 28 O     1.23308    0.01488   -0.63493
 29 O     0.00004    0.00406   -0.64617
 30 O    -0.00028    0.00612    0.74392
 31 Rh    0.00023   -0.00443   -0.02650
 32 Rh    0.00037   -0.02610    0.28702
 33 O    -1.04479    0.00712    0.02652
 34 O     1.04488    0.00706    0.02673
 35 O    -0.00208   -0.02128   -0.39717
 36 O     0.00104   -0.00381    0.00426
 37 Rh    0.00176   -0.00565   -0.00254
 38 Rh    0.00016    0.03648   -0.00335
 39 O     0.00079   -0.02765    0.00198
 40 O     0.00009   -0.02812    0.00031
 41 O    -0.00037    0.04627    0.00499
 42 O     0.00383    0.00250    0.00493
 43 Rh   -0.00251   -0.00960    0.03690
 44 Rh    0.01496   -0.38556    1.16269
 45 O     0.15505   -0.17023   -0.17242
 46 O    -0.13881   -0.15907   -0.15777
 47 O     0.00594   -0.00621   -0.00886
 48 O    -0.00005    0.02580    1.18168
 49 Rh    0.00003    0.02110   -0.93343
 50 Rh    0.00008   -0.00006    1.09891
 51 O    -1.23241   -0.01486   -0.63396
 52 O     1.23237   -0.01488   -0.63391
 53 O    -0.00005   -0.00044   -0.71704
 54 O    -0.00016    0.01371    0.67313
 55 Rh    0.00028   -0.00855   -0.03338
 56 Rh    0.00045    0.05696    0.39133
 57 O    -1.05833   -0.01275    0.03779
 58 O     1.05840   -0.01247    0.03819
 59 O    -0.00189    0.04138   -0.35572
 60 O     0.00054    0.03219   -0.01120
 61 Rh    0.00263   -0.01775   -0.00547
 62 Rh    0.00109   -0.02752   -0.00320
 63 O     0.00075    0.01742    0.01273
 64 O     0.00122    0.01888    0.01242
 65 O     0.00029    0.02417   -0.02599
 66 O     0.00646   -0.00416   -0.00200
 67 Rh    0.00090    0.04612   -0.01768
 68 Rh    0.00522    0.08023    0.05984
 69 O    -0.10597   -0.10775    0.19104
 70 O     0.10807   -0.11661    0.17779
 71 O     0.00851    0.00615   -0.01356
 72 N    -0.02318    0.01437   -0.33075
 73 O    -0.02257    1.06059   -1.36201
 74 N    -0.00023   -0.38015    0.53499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.248261    1.728493   23.155111    ( 0.0000,  0.0000,  0.0000)
  73 O      3.252603    4.516933   23.026656    ( 0.0000,  0.0000,  0.0000)
  74 N      3.238498    2.124010   24.185252    ( 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  17:27:53  -2.50   +inf  -461.075510    3      1      
iter:   2  17:31:27  -2.83  -2.67  -463.887216    3      1      
iter:   3  17:35:01  -3.03  -1.82  -461.153150    3      1      
iter:   4  17:38:36  -3.67  -2.48  -461.013138    3      1      
iter:   5  17:42:12  -4.17  -3.09  -461.002964    3      1      
iter:   6  17:45:45  -4.54  -3.41  -461.002506    3      1      
iter:   7  17:49:19  -4.89  -3.61  -461.001006    2      1      
iter:   8  17:52:54  -4.77  -3.87  -460.998679    3      1      
iter:   9  17:56:30  -4.99  -3.64  -461.001964    2      1      
iter:  10  18:00:06  -5.03  -3.48  -460.998463    3      1      
iter:  11  18:03:41  -5.15  -3.56  -460.998649    2      1      
iter:  12  18:07:14  -5.55  -4.01  -460.999450    2      1      
iter:  13  18:10:47  -6.34  -4.06  -460.999372    2      1      
iter:  14  18:14:20  -6.49  -4.04  -460.998754    2      1      
iter:  15  18:17:53  -6.50  -4.42  -460.999164    2      1      
iter:  16  18:21:23  -6.51  -4.30  -460.998840    2      1      
iter:  17  18:24:52  -6.94  -4.02  -460.998825    2      1      
iter:  18  18:28:20  -7.23  -4.62  -460.998827    2      1      
iter:  19  18:31:49  -7.22  -4.35  -460.999065    2      1      
iter:  20  18:35:20  -7.41  -4.47  -460.998819    2      1      

Converged after 20 iterations.

Dipole moment: (-56.666888, -38.616650, -0.135494) |e|*Ang

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

Kinetic:        +88.567961
Potential:     -248.235209
External:        +0.000000
XC:            -323.791566
Entropy (-ST):   -1.834153
Local:          +23.377072
--------------------------
Free energy:   -461.915895
Extrapolated:  -460.998819

Fermi level: -6.48517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.55419    0.14800
  0   331     -6.47304    0.10438
  0   332     -6.46875    0.10201
  0   333     -6.44505    0.08912

  1   330     -6.56218    0.30380
  1   331     -6.54613    0.28794
  1   332     -6.53008    0.27130
  1   333     -6.39939    0.13236



Forces in eV/Ang:
  0 O    -0.00014   -0.02083    1.18347
  1 Rh    0.00010   -0.01183   -0.94903
  2 Rh    0.00009    0.00047    1.09863
  3 O    -1.20430   -0.00014   -0.62988
  4 O     1.20422   -0.00013   -0.62982
  5 O     0.00010   -0.00176   -0.68004
  6 O    -0.00009   -0.01969    0.67109
  7 Rh    0.00043    0.01470   -0.04055
  8 Rh    0.00012   -0.03372    0.39944
  9 O    -1.02057    0.00397    0.04269
 10 O     1.02074    0.00372    0.04300
 11 O    -0.00188   -0.02126   -0.33976
 12 O     0.00028    0.00365    0.00118
 13 Rh    0.00034   -0.02023    0.01847
 14 Rh   -0.00026    0.00211    0.00244
 15 O     0.00672    0.01111    0.00665
 16 O    -0.00307    0.01008    0.00153
 17 O     0.00151    0.04314    0.02057
 18 O     0.00611    0.01052   -0.00811
 19 Rh   -0.00055    0.01331    0.01417
 20 Rh    0.02291   -0.17014   -0.09824
 21 O    -0.00260    0.02526   -0.02096
 22 O     0.01546    0.02578   -0.02353
 23 O    -0.00609    0.02656   -0.02261
 24 O    -0.00001   -0.00461    1.20574
 25 Rh    0.00009   -0.00989   -0.92776
 26 Rh    0.00014   -0.00012    1.08579
 27 O    -1.23305    0.01485   -0.63495
 28 O     1.23299    0.01487   -0.63492
 29 O     0.00004    0.00409   -0.64685
 30 O    -0.00028    0.00602    0.74402
 31 Rh    0.00024   -0.00446   -0.02636
 32 Rh    0.00036   -0.02662    0.28719
 33 O    -1.04505    0.00711    0.02621
 34 O     1.04514    0.00705    0.02641
 35 O    -0.00208   -0.02140   -0.39761
 36 O     0.00107   -0.00422    0.00459
 37 Rh    0.00180   -0.00764   -0.00070
 38 Rh    0.00014    0.03635   -0.00182
 39 O     0.00060   -0.02785    0.00262
 40 O     0.00027   -0.02835    0.00095
 41 O    -0.00061    0.04837    0.00556
 42 O     0.00385    0.00278    0.00504
 43 Rh   -0.00263   -0.00920    0.04165
 44 Rh    0.01592   -0.41313    1.27303
 45 O     0.15995   -0.17642   -0.17497
 46 O    -0.14316   -0.16478   -0.15904
 47 O     0.00594   -0.00715   -0.00892
 48 O    -0.00005    0.02577    1.18185
 49 Rh    0.00003    0.02086   -0.93389
 50 Rh    0.00007   -0.00007    1.09824
 51 O    -1.23232   -0.01489   -0.63401
 52 O     1.23228   -0.01492   -0.63397
 53 O    -0.00005   -0.00045   -0.71761
 54 O    -0.00015    0.01374    0.67337
 55 Rh    0.00028   -0.00881   -0.03320
 56 Rh    0.00043    0.05707    0.39150
 57 O    -1.05857   -0.01278    0.03745
 58 O     1.05864   -0.01249    0.03786
 59 O    -0.00189    0.04140   -0.35590
 60 O     0.00056    0.03216   -0.01233
 61 Rh    0.00272   -0.01697   -0.00319
 62 Rh    0.00108   -0.02751   -0.00182
 63 O     0.00070    0.01743    0.01363
 64 O     0.00126    0.01892    0.01330
 65 O     0.00030    0.02483   -0.02536
 66 O     0.00648   -0.00391   -0.00235
 67 Rh    0.00082    0.04696   -0.01368
 68 Rh    0.00523    0.07946    0.06277
 69 O    -0.10820   -0.11038    0.19552
 70 O     0.11048   -0.11967    0.18257
 71 O     0.00846    0.00611   -0.01420
 72 N    -0.02155    0.02691   -0.27598
 73 O    -0.02152    1.11904   -1.51411
 74 N     0.00190   -0.45572    0.56064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          ORh   N   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.248883    1.735210   23.157604    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253084    4.509994   23.033309    ( 0.0000,  0.0000,  0.0000)
  74 N      3.239765    2.163083   24.176784    ( 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  19:09:14  -2.47   +inf  -461.395494    3      1      
iter:   2  19:12:49  -2.25  -2.28  -477.094499    4      1      
iter:   3  19:16:23  -2.41  -1.49  -461.432132    3      1      
iter:   4  19:19:58  -3.22  -2.24  -461.023383    3      1      
iter:   5  19:23:31  -3.74  -2.77  -460.979258    3      1      
iter:   6  19:27:07  -4.15  -3.08  -460.969730    3      1      
iter:   7  19:30:42  -4.60  -3.41  -460.966535    3      1      
iter:   8  19:34:16  -4.75  -3.53  -460.964035    3      1      
iter:   9  19:37:51  -5.09  -3.46  -460.969940    3      1      
iter:  10  19:41:26  -5.11  -3.29  -460.963960    3      1      
iter:  11  19:44:56  -5.01  -3.53  -460.962541    3      1      
iter:  12  19:48:26  -5.18  -3.65  -460.962209    2      1      
iter:  13  19:51:54  -5.34  -3.69  -460.963234    2      1      
iter:  14  19:55:22  -5.81  -3.90  -460.962934    2      1      
iter:  15  19:58:50  -6.14  -4.01  -460.963366    2      1      
iter:  16  20:02:17  -6.16  -4.09  -460.962870    2      1      
iter:  17  20:05:46  -6.38  -4.31  -460.962810    2      1      
iter:  18  20:09:14  -6.64  -4.31  -460.962922    2      1      
iter:  19  20:12:43  -6.51  -4.21  -460.962541    2      1      
iter:  20  20:16:11  -7.06  -4.16  -460.962657    2      1      
iter:  21  20:19:40  -7.12  -4.63  -460.962703    2      1      
iter:  22  20:23:08  -7.72  -4.72  -460.962661    2      1      

Converged after 22 iterations.

Dipole moment: (-56.667035, -38.608614, -0.138787) |e|*Ang

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

Kinetic:        +88.096064
Potential:     -247.842865
External:        +0.000000
XC:            -323.675165
Entropy (-ST):   -1.835567
Local:          +23.377088
--------------------------
Free energy:   -461.880445
Extrapolated:  -460.962661

Fermi level: -6.48796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.55730    0.14816
  0   331     -6.47473    0.10377
  0   332     -6.47163    0.10206
  0   333     -6.44776    0.08907

  1   330     -6.56524    0.30405
  1   331     -6.54883    0.28783
  1   332     -6.53267    0.27109
  1   333     -6.40304    0.13315



Forces in eV/Ang:
  0 O    -0.00014   -0.02085    1.18329
  1 Rh    0.00010   -0.01186   -0.94841
  2 Rh    0.00009    0.00039    1.09960
  3 O    -1.20447   -0.00013   -0.63014
  4 O     1.20438   -0.00012   -0.63008
  5 O     0.00010   -0.00181   -0.67943
  6 O    -0.00009   -0.01966    0.67201
  7 Rh    0.00043    0.01463   -0.04103
  8 Rh    0.00011   -0.03365    0.39916
  9 O    -1.02032    0.00400    0.04307
 10 O     1.02049    0.00375    0.04338
 11 O    -0.00187   -0.02130   -0.33940
 12 O     0.00027    0.00465    0.00078
 13 Rh    0.00035   -0.02134    0.01923
 14 Rh   -0.00027    0.00203    0.00200
 15 O     0.00633    0.01118    0.00617
 16 O    -0.00268    0.01015    0.00106
 17 O     0.00121    0.04471    0.02111
 18 O     0.00617    0.01013   -0.00918
 19 Rh   -0.00036    0.01273    0.01714
 20 Rh    0.02334   -0.18134   -0.10634
 21 O    -0.00533    0.02801   -0.01990
 22 O     0.01815    0.02884   -0.02220
 23 O    -0.00570    0.02516   -0.02467
 24 O    -0.00001   -0.00460    1.20559
 25 Rh    0.00009   -0.00990   -0.92707
 26 Rh    0.00014   -0.00006    1.08676
 27 O    -1.23321    0.01486   -0.63522
 28 O     1.23314    0.01488   -0.63520
 29 O     0.00004    0.00422   -0.64626
 30 O    -0.00028    0.00601    0.74503
 31 Rh    0.00024   -0.00455   -0.02697
 32 Rh    0.00035   -0.02682    0.28672
 33 O    -1.04485    0.00714    0.02656
 34 O     1.04493    0.00708    0.02676
 35 O    -0.00207   -0.02141   -0.39736
 36 O     0.00109   -0.00451    0.00473
 37 Rh    0.00190   -0.00941   -0.00006
 38 Rh    0.00013    0.03633   -0.00197
 39 O     0.00044   -0.02792    0.00224
 40 O     0.00041   -0.02845    0.00056
 41 O    -0.00084    0.05102    0.00585
 42 O     0.00385    0.00275    0.00455
 43 Rh   -0.00262   -0.00933    0.04161
 44 Rh    0.01693   -0.43743    1.36306
 45 O     0.16543   -0.18181   -0.17415
 46 O    -0.14831   -0.16974   -0.15696
 47 O     0.00605   -0.00589   -0.01095
 48 O    -0.00005    0.02579    1.18168
 49 Rh    0.00003    0.02089   -0.93319
 50 Rh    0.00007   -0.00004    1.09924
 51 O    -1.23249   -0.01491   -0.63428
 52 O     1.23245   -0.01494   -0.63425
 53 O    -0.00005   -0.00054   -0.71715
 54 O    -0.00015    0.01372    0.67426
 55 Rh    0.00028   -0.00863   -0.03378
 56 Rh    0.00041    0.05723    0.39150
 57 O    -1.05834   -0.01282    0.03785
 58 O     1.05840   -0.01254    0.03826
 59 O    -0.00188    0.04141   -0.35542
 60 O     0.00055    0.03208   -0.01366
 61 Rh    0.00283   -0.01573   -0.00232
 62 Rh    0.00107   -0.02732   -0.00256
 63 O     0.00072    0.01734    0.01306
 64 O     0.00122    0.01885    0.01271
 65 O     0.00028    0.02534   -0.02731
 66 O     0.00648   -0.00394   -0.00317
 67 Rh    0.00075    0.04853   -0.01141
 68 Rh    0.00526    0.07838    0.06723
 69 O    -0.10910   -0.11019    0.20361
 70 O     0.11155   -0.11993    0.19100
 71 O     0.00851    0.00623   -0.01582
 72 N    -0.03009    0.13197   -0.08216
 73 O    -0.01298    1.17762   -1.62858
 74 N     0.01067   -0.45368    0.31826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          ORh   N   RhO           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.249490    1.742599   23.160394    ( 0.0000,  0.0000,  0.0000)
  73 O      3.253630    4.503189   23.039645    ( 0.0000,  0.0000,  0.0000)
  74 N      3.241176    2.202015   24.167715    ( 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  20:49:29  -2.46   +inf  -461.237086    3      1      
iter:   2  20:53:04  -2.36  -2.35  -473.285090    3      1      
iter:   3  20:56:39  -2.54  -1.54  -461.230082    3      1      
iter:   4  21:00:14  -3.38  -2.34  -460.969910    3      1      
iter:   5  21:03:49  -3.85  -2.82  -460.935181    3      1      
iter:   6  21:07:23  -4.26  -3.15  -460.929090    3      1      
iter:   7  21:10:56  -4.68  -3.47  -460.926480    3      1      
iter:   8  21:14:30  -4.76  -3.56  -460.923929    3      1      
iter:   9  21:18:02  -5.09  -3.50  -460.929547    3      1      
iter:  10  21:21:36  -5.08  -3.32  -460.923760    3      1      
iter:  11  21:25:05  -5.03  -3.58  -460.922443    3      1      
iter:  12  21:28:33  -5.14  -3.71  -460.922805    2      1      
iter:  13  21:32:01  -5.48  -3.90  -460.923945    2      1      
iter:  14  21:35:29  -6.01  -3.79  -460.923215    2      1      
iter:  15  21:38:56  -6.28  -4.10  -460.923670    2      1      
iter:  16  21:42:25  -6.17  -4.06  -460.923228    2      1      
iter:  17  21:45:53  -6.45  -4.26  -460.923265    2      1      
iter:  18  21:49:22  -6.53  -4.15  -460.923033    2      1      
iter:  19  21:52:51  -6.86  -4.20  -460.923166    2      1      
iter:  20  21:56:19  -6.99  -4.66  -460.923103    2      1      
iter:  21  21:59:48  -7.55  -4.86  -460.923073    2      1      

Converged after 21 iterations.

Dipole moment: (-56.667261, -38.598740, -0.142726) |e|*Ang

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

Kinetic:        +87.679532
Potential:     -247.491183
External:        +0.000000
XC:            -323.571332
Entropy (-ST):   -1.836991
Local:          +23.378405
--------------------------
Free energy:   -461.841569
Extrapolated:  -460.923073

Fermi level: -6.49160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.56130    0.14834
  0   331     -6.47691    0.10297
  0   332     -6.47524    0.10204
  0   333     -6.45131    0.08903

  1   330     -6.56913    0.30429
  1   331     -6.55251    0.28788
  1   332     -6.53618    0.27096
  1   333     -6.40751    0.13394



Forces in eV/Ang:
  0 O    -0.00014   -0.02072    1.18367
  1 Rh    0.00011   -0.01164   -0.94922
  2 Rh    0.00009    0.00065    1.09865
  3 O    -1.20451   -0.00011   -0.62987
  4 O     1.20442   -0.00011   -0.62980
  5 O     0.00010   -0.00184   -0.67925
  6 O    -0.00009   -0.01958    0.67002
  7 Rh    0.00042    0.01489   -0.04163
  8 Rh    0.00010   -0.03305    0.39831
  9 O    -1.02046    0.00399    0.04265
 10 O     1.02063    0.00374    0.04296
 11 O    -0.00187   -0.02119   -0.34000
 12 O     0.00027    0.00576    0.00056
 13 Rh    0.00037   -0.02181    0.02119
 14 Rh   -0.00027    0.00237    0.00208
 15 O     0.00603    0.01127    0.00646
 16 O    -0.00239    0.01024    0.00132
 17 O     0.00109    0.04427    0.02210
 18 O     0.00618    0.00933   -0.00977
 19 Rh   -0.00029    0.01243    0.02017
 20 Rh    0.02361   -0.18727   -0.11438
 21 O    -0.00783    0.03188   -0.01935
 22 O     0.02072    0.03286   -0.02160
 23 O    -0.00569    0.02543   -0.02890
 24 O    -0.00001   -0.00465    1.20603
 25 Rh    0.00009   -0.00976   -0.92801
 26 Rh    0.00014   -0.00020    1.08584
 27 O    -1.23326    0.01487   -0.63483
 28 O     1.23319    0.01488   -0.63481
 29 O     0.00004    0.00434   -0.64629
 30 O    -0.00029    0.00596    0.74294
 31 Rh    0.00024   -0.00438   -0.02764
 32 Rh    0.00035   -0.02740    0.28593
 33 O    -1.04503    0.00713    0.02614
 34 O     1.04511    0.00707    0.02633
 35 O    -0.00207   -0.02149   -0.39806
 36 O     0.00110   -0.00505    0.00505
 37 Rh    0.00203   -0.01078    0.00083
 38 Rh    0.00011    0.03613   -0.00193
 39 O     0.00013   -0.02806    0.00234
 40 O     0.00069   -0.02862    0.00065
 41 O    -0.00111    0.05391    0.00563
 42 O     0.00387    0.00296    0.00451
 43 Rh   -0.00276   -0.00975    0.04401
 44 Rh    0.01807   -0.46367    1.45168
 45 O     0.16972   -0.18787   -0.17290
 46 O    -0.15211   -0.17510   -0.15466
 47 O     0.00608   -0.00565   -0.01407
 48 O    -0.00005    0.02571    1.18199
 49 Rh    0.00003    0.02051   -0.93405
 50 Rh    0.00007   -0.00015    1.09820
 51 O    -1.23254   -0.01493   -0.63397
 52 O     1.23250   -0.01496   -0.63393
 53 O    -0.00005   -0.00060   -0.71709
 54 O    -0.00015    0.01369    0.67240
 55 Rh    0.00027   -0.00903   -0.03439
 56 Rh    0.00039    0.05718    0.39096
 57 O    -1.05849   -0.01280    0.03745
 58 O     1.05855   -0.01252    0.03786
 59 O    -0.00188    0.04135   -0.35581
 60 O     0.00055    0.03174   -0.01488
 61 Rh    0.00296   -0.01510   -0.00059
 62 Rh    0.00106   -0.02736   -0.00252
 63 O     0.00067    0.01733    0.01318
 64 O     0.00125    0.01887    0.01281
 65 O     0.00029    0.02603   -0.02792
 66 O     0.00650   -0.00370   -0.00358
 67 Rh    0.00065    0.04982   -0.00829
 68 Rh    0.00529    0.07742    0.07114
 69 O    -0.10959   -0.11098    0.20919
 70 O     0.11225   -0.12120    0.19693
 71 O     0.00849    0.00596   -0.01924
 72 N    -0.02467    0.21091    0.07974
 73 O    -0.01225    1.26870   -1.73685
 74 N     0.00008   -0.61819    0.16332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.249780    1.750027   23.164448    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254297    4.498134   23.047793    ( 0.0000,  0.0000,  0.0000)
  74 N      3.242627    2.240893   24.158419    ( 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  22:29:56  -2.46   +inf  -461.185449    3      1      
iter:   2  22:33:30  -2.40  -2.37  -471.721324    3      1      
iter:   3  22:37:03  -2.54  -1.56  -461.367416    3      1      
iter:   4  22:40:36  -3.28  -2.23  -460.930277    3      1      
iter:   5  22:44:12  -3.83  -2.80  -460.890144    3      1      
iter:   6  22:47:48  -4.23  -3.17  -460.884625    3      1      
iter:   7  22:51:23  -4.68  -3.48  -460.881849    3      1      
iter:   8  22:54:59  -4.75  -3.60  -460.879191    3      1      
iter:   9  22:58:35  -5.09  -3.47  -460.885381    2      1      
iter:  10  23:02:10  -5.09  -3.27  -460.879086    3      1      
iter:  11  23:05:41  -5.04  -3.52  -460.877733    3      1      
iter:  12  23:09:11  -5.10  -3.68  -460.877762    2      1      
iter:  13  23:12:41  -5.43  -3.84  -460.879040    2      1      
iter:  14  23:16:11  -5.96  -3.81  -460.878431    2      1      
iter:  15  23:19:42  -6.20  -4.04  -460.878855    2      1      
iter:  16  23:23:12  -6.22  -4.12  -460.878363    2      1      
iter:  17  23:26:42  -6.48  -4.31  -460.878542    2      1      
iter:  18  23:30:12  -6.44  -4.10  -460.878153    2      1      
iter:  19  23:33:42  -6.99  -4.10  -460.878238    2      1      
iter:  20  23:37:12  -6.95  -4.53  -460.878197    2      1      
iter:  21  23:40:43  -7.40  -4.79  -460.878311    2      1      

Converged after 21 iterations.

Dipole moment: (-56.667544, -38.588444, -0.148093) |e|*Ang

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

Kinetic:        +87.224460
Potential:     -247.106801
External:        +0.000000
XC:            -323.459127
Entropy (-ST):   -1.838304
Local:          +23.382308
--------------------------
Free energy:   -461.797463
Extrapolated:  -460.878311

Fermi level: -6.49622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.56633    0.14854
  0   331     -6.48069    0.10250
  0   332     -6.47989    0.10206
  0   333     -6.45577    0.08894

  1   330     -6.57412    0.30465
  1   331     -6.55697    0.28772
  1   332     -6.54061    0.27075
  1   333     -6.41311    0.13485



Forces in eV/Ang:
  0 O    -0.00014   -0.02061    1.18383
  1 Rh    0.00011   -0.01148   -0.94856
  2 Rh    0.00009    0.00077    1.09899
  3 O    -1.20443   -0.00009   -0.62966
  4 O     1.20435   -0.00008   -0.62960
  5 O     0.00010   -0.00189   -0.67874
  6 O    -0.00009   -0.01958    0.67003
  7 Rh    0.00041    0.01504   -0.04172
  8 Rh    0.00008   -0.03259    0.39828
  9 O    -1.02015    0.00401    0.04265
 10 O     1.02033    0.00376    0.04296
 11 O    -0.00185   -0.02112   -0.34011
 12 O     0.00027    0.00677   -0.00043
 13 Rh    0.00044   -0.02245    0.02182
 14 Rh   -0.00028    0.00265    0.00073
 15 O     0.00585    0.01136    0.00612
 16 O    -0.00221    0.01032    0.00097
 17 O     0.00104    0.04272    0.02217
 18 O     0.00621    0.00874   -0.01057
 19 Rh   -0.00019    0.01216    0.02181
 20 Rh    0.02288   -0.19084   -0.12078
 21 O    -0.01102    0.03691   -0.01867
 22 O     0.02391    0.03798   -0.02109
 23 O    -0.00553    0.02556   -0.03107
 24 O    -0.00001   -0.00468    1.20626
 25 Rh    0.00009   -0.00976   -0.92740
 26 Rh    0.00014   -0.00027    1.08622
 27 O    -1.23319    0.01487   -0.63456
 28 O     1.23313    0.01489   -0.63454
 29 O     0.00004    0.00447   -0.64593
 30 O    -0.00029    0.00593    0.74294
 31 Rh    0.00025   -0.00428   -0.02775
 32 Rh    0.00035   -0.02791    0.28600
 33 O    -1.04476    0.00716    0.02620
 34 O     1.04483    0.00709    0.02640
 35 O    -0.00206   -0.02153   -0.39829
 36 O     0.00111   -0.00564    0.00485
 37 Rh    0.00225   -0.01173    0.00040
 38 Rh    0.00009    0.03602   -0.00308
 39 O    -0.00014   -0.02817    0.00194
 40 O     0.00092   -0.02875    0.00024
 41 O    -0.00146    0.05709    0.00453
 42 O     0.00387    0.00319    0.00446
 43 Rh   -0.00293   -0.01062    0.04449
 44 Rh    0.01956   -0.49052    1.55215
 45 O     0.17125   -0.19324   -0.16541
 46 O    -0.15321   -0.17958   -0.14612
 47 O     0.00622   -0.00536   -0.01615
 48 O    -0.00005    0.02566    1.18212
 49 Rh    0.00003    0.02032   -0.93340
 50 Rh    0.00007   -0.00019    1.09850
 51 O    -1.23249   -0.01496   -0.63376
 52 O     1.23245   -0.01499   -0.63372
 53 O    -0.00004   -0.00070   -0.71670
 54 O    -0.00015    0.01371    0.67247
 55 Rh    0.00027   -0.00927   -0.03447
 56 Rh    0.00037    0.05719    0.39126
 57 O    -1.05819   -0.01284    0.03749
 58 O     1.05826   -0.01256    0.03789
 59 O    -0.00187    0.04129   -0.35578
 60 O     0.00054    0.03125   -0.01684
 61 Rh    0.00312   -0.01448    0.00022
 62 Rh    0.00105   -0.02752   -0.00391
 63 O     0.00064    0.01730    0.01265
 64 O     0.00126    0.01887    0.01226
 65 O     0.00028    0.02694   -0.02995
 66 O     0.00651   -0.00347   -0.00428
 67 Rh    0.00052    0.05125   -0.00621
 68 Rh    0.00533    0.07485    0.07487
 69 O    -0.10948   -0.11011    0.21469
 70 O     0.11235   -0.12090    0.20289
 71 O     0.00852    0.00575   -0.02112
 72 N     0.00629    0.26317    0.17834
 73 O    -0.01770    1.34174   -1.86366
 74 N    -0.01680   -0.72291    0.01243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.250182    1.757294   23.169691    ( 0.0000,  0.0000,  0.0000)
  73 O      3.254996    4.495013   23.057374    ( 0.0000,  0.0000,  0.0000)
  74 N      3.244070    2.279632   24.148560    ( 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  00:10:43  -2.47   +inf  -460.975163    3      1      
iter:   2  00:14:17  -2.68  -2.55  -465.519385    3      1      
iter:   3  00:17:50  -2.80  -1.72  -461.246318    3      1      
iter:   4  00:21:23  -3.41  -2.26  -460.862935    3      1      
iter:   5  00:24:56  -3.96  -2.90  -460.838407    3      1      
iter:   6  00:28:29  -4.38  -3.26  -460.836219    3      1      
iter:   7  00:32:05  -4.77  -3.53  -460.833669    3      1      
iter:   8  00:35:39  -4.77  -3.70  -460.831112    3      1      
iter:   9  00:39:13  -5.05  -3.52  -460.834398    2      1      
iter:  10  00:42:48  -5.04  -3.48  -460.830775    3      1      
iter:  11  00:46:21  -5.06  -3.53  -460.829951    3      1      
iter:  12  00:49:55  -5.15  -3.78  -460.831394    2      1      
iter:  13  00:53:25  -5.83  -3.91  -460.831292    2      1      
iter:  14  00:56:53  -6.29  -3.97  -460.830658    2      1      
iter:  15  01:00:21  -6.37  -4.34  -460.831425    2      1      
iter:  16  01:03:49  -6.31  -3.89  -460.831031    2      1      
iter:  17  01:07:17  -6.59  -4.06  -460.830877    2      1      
iter:  18  01:10:46  -6.98  -4.51  -460.830848    2      1      
iter:  19  01:14:14  -7.01  -4.55  -460.831001    2      1      
iter:  20  01:17:42  -6.92  -4.38  -460.830585    2      1      
iter:  21  01:21:11  -7.33  -4.46  -460.830714    2      1      
iter:  22  01:24:39  -7.40  -4.79  -460.830781    2      1      

Converged after 22 iterations.

Dipole moment: (-56.667758, -38.576012, -0.156979) |e|*Ang

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

Kinetic:        +86.799821
Potential:     -246.741868
External:        +0.000000
XC:            -323.353180
Entropy (-ST):   -1.839915
Local:          +23.384404
--------------------------
Free energy:   -461.750739
Extrapolated:  -460.830781

Fermi level: -6.50336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.57404    0.14882
  0   331     -6.48714    0.10212
  0   332     -6.48630    0.10166
  0   333     -6.46284    0.08890

  1   330     -6.58184    0.30521
  1   331     -6.56391    0.28751
  1   332     -6.54768    0.27068
  1   333     -6.42101    0.13557



Forces in eV/Ang:
  0 O    -0.00014   -0.02071    1.18370
  1 Rh    0.00012   -0.01173   -0.94723
  2 Rh    0.00009    0.00045    1.10054
  3 O    -1.20443   -0.00013   -0.62953
  4 O     1.20435   -0.00012   -0.62947
  5 O     0.00010   -0.00212   -0.67928
  6 O    -0.00009   -0.01976    0.67201
  7 Rh    0.00040    0.01463   -0.04009
  8 Rh    0.00007   -0.03286    0.39956
  9 O    -1.02025    0.00398    0.04319
 10 O     1.02044    0.00373    0.04351
 11 O    -0.00184   -0.02131   -0.33943
 12 O     0.00029    0.00719   -0.00160
 13 Rh    0.00048   -0.02320    0.02364
 14 Rh   -0.00029    0.00236    0.00090
 15 O     0.00571    0.01139    0.00662
 16 O    -0.00207    0.01035    0.00148
 17 O     0.00091    0.03989    0.02118
 18 O     0.00622    0.00767   -0.01170
 19 Rh   -0.00014    0.01124    0.02681
 20 Rh    0.02245   -0.19269   -0.12731
 21 O    -0.01478    0.04316   -0.01801
 22 O     0.02775    0.04429   -0.02060
 23 O    -0.00552    0.02606   -0.03308
 24 O    -0.00001   -0.00452    1.20610
 25 Rh    0.00009   -0.00994   -0.92618
 26 Rh    0.00014    0.00002    1.08780
 27 O    -1.23318    0.01484   -0.63455
 28 O     1.23312    0.01486   -0.63453
 29 O     0.00004    0.00476   -0.64669
 30 O    -0.00029    0.00603    0.74506
 31 Rh    0.00025   -0.00423   -0.02602
 32 Rh    0.00035   -0.02777    0.28767
 33 O    -1.04487    0.00716    0.02677
 34 O     1.04494    0.00710    0.02696
 35 O    -0.00206   -0.02130   -0.39763
 36 O     0.00113   -0.00577    0.00512
 37 Rh    0.00244   -0.01254    0.00075
 38 Rh    0.00007    0.03654   -0.00239
 39 O    -0.00025   -0.02819    0.00250
 40 O     0.00100   -0.02880    0.00080
 41 O    -0.00185    0.06002    0.00170
 42 O     0.00388    0.00378    0.00424
 43 Rh   -0.00309   -0.01115    0.04717
 44 Rh    0.02122   -0.51871    1.67821
 45 O     0.16965   -0.19711   -0.15592
 46 O    -0.15116   -0.18256   -0.13563
 47 O     0.00640   -0.00481   -0.01705
 48 O    -0.00005    0.02563    1.18221
 49 Rh    0.00003    0.02073   -0.93213
 50 Rh    0.00007   -0.00015    1.10021
 51 O    -1.23252   -0.01489   -0.63364
 52 O     1.23248   -0.01491   -0.63361
 53 O    -0.00004   -0.00075   -0.71741
 54 O    -0.00015    0.01379    0.67417
 55 Rh    0.00027   -0.00889   -0.03272
 56 Rh    0.00034    0.05726    0.39289
 57 O    -1.05830   -0.01282    0.03812
 58 O     1.05837   -0.01253    0.03852
 59 O    -0.00185    0.04125   -0.35502
 60 O     0.00056    0.03068   -0.01881
 61 Rh    0.00326   -0.01359    0.00253
 62 Rh    0.00104   -0.02777   -0.00360
 63 O     0.00065    0.01732    0.01283
 64 O     0.00123    0.01893    0.01243
 65 O     0.00023    0.02838   -0.03016
 66 O     0.00651   -0.00298   -0.00533
 67 Rh    0.00038    0.05255   -0.00037
 68 Rh    0.00537    0.07067    0.07859
 69 O    -0.10868   -0.10900    0.21768
 70 O     0.11178   -0.12040    0.20633
 71 O     0.00852    0.00516   -0.02250
 72 N     0.01023    0.26681    0.28115
 73 O    -0.02696    1.41808   -2.03564
 74 N    -0.03371   -0.84266    0.00183

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.249197    1.761622   23.180381    ( 0.0000,  0.0000,  0.0000)
  73 O      3.255908    4.500019   23.073311    ( 0.0000,  0.0000,  0.0000)
  74 N      3.245334    2.318682   24.139987    ( 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  02:02:05  -2.36   +inf  -461.329934    3      1      
iter:   2  02:05:37  -2.13  -2.23  -481.384378    3      1      
iter:   3  02:09:11  -2.31  -1.45  -461.271812    3      1      
iter:   4  02:12:44  -3.28  -2.26  -460.842537    3      1      
iter:   5  02:16:17  -3.62  -2.76  -460.802308    3      1      
iter:   6  02:19:50  -4.06  -3.00  -460.789289    3      1      
iter:   7  02:23:23  -4.51  -3.22  -460.784574    3      1      
iter:   8  02:26:56  -4.67  -3.36  -460.781708    3      1      
iter:   9  02:30:30  -5.08  -3.33  -460.784120    3      1      
iter:  10  02:34:03  -5.13  -3.58  -460.780950    3      1      
iter:  11  02:37:38  -4.87  -3.43  -460.780045    3      1      
iter:  12  02:41:13  -5.22  -3.74  -460.780840    2      1      
iter:  13  02:44:48  -5.09  -3.32  -460.780293    3      1      
iter:  14  02:48:23  -5.51  -3.77  -460.780941    2      1      
iter:  15  02:51:57  -6.24  -3.77  -460.780004    2      1      
iter:  16  02:55:32  -5.96  -3.94  -460.780385    2      1      
iter:  17  02:59:07  -6.19  -4.08  -460.780205    2      1      
iter:  18  03:02:40  -6.37  -4.20  -460.779989    2      1      
iter:  19  03:06:10  -6.17  -4.20  -460.779558    2      1      
iter:  20  03:09:40  -6.51  -3.86  -460.780038    2      1      
iter:  21  03:13:11  -6.61  -4.37  -460.779581    2      1      
iter:  22  03:16:41  -6.86  -4.33  -460.779650    2      1      
iter:  23  03:20:11  -7.36  -4.73  -460.779722    2      1      
iter:  24  03:23:41  -7.40  -4.83  -460.779777    2      1      

Converged after 24 iterations.

Dipole moment: (-56.668395, -38.566547, -0.166009) |e|*Ang

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

Kinetic:        +86.236873
Potential:     -246.275841
External:        +0.000000
XC:            -323.206822
Entropy (-ST):   -1.841680
Local:          +23.386854
--------------------------
Free energy:   -461.700616
Extrapolated:  -460.779777

Fermi level: -6.51234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.58357    0.14909
  0   331     -6.49657    0.10237
  0   332     -6.49579    0.10194
  0   333     -6.47154    0.08875

  1   330     -6.59166    0.30601
  1   331     -6.57296    0.28759
  1   332     -6.55664    0.27065
  1   333     -6.43074    0.13627



Forces in eV/Ang:
  0 O    -0.00015   -0.02065    1.18327
  1 Rh    0.00012   -0.01153   -0.95074
  2 Rh    0.00009    0.00041    1.09732
  3 O    -1.20409   -0.00011   -0.63047
  4 O     1.20400   -0.00010   -0.63041
  5 O     0.00011   -0.00229   -0.67868
  6 O    -0.00009   -0.01980    0.67140
  7 Rh    0.00038    0.01463   -0.04213
  8 Rh    0.00004   -0.03276    0.39778
  9 O    -1.02008    0.00398    0.04259
 10 O     1.02028    0.00373    0.04291
 11 O    -0.00182   -0.02139   -0.34014
 12 O     0.00026    0.00863   -0.00210
 13 Rh    0.00079   -0.02628    0.02544
 14 Rh   -0.00029    0.00209    0.00031
 15 O     0.00487    0.01149    0.00649
 16 O    -0.00123    0.01041    0.00128
 17 O     0.00130    0.03925    0.02457
 18 O     0.00629    0.00705   -0.01208
 19 Rh    0.00000    0.01063    0.03438
 20 Rh    0.01861   -0.19710   -0.12844
 21 O    -0.01955    0.05119   -0.01579
 22 O     0.03233    0.05208   -0.01926
 23 O    -0.00525    0.02505   -0.03617
 24 O    -0.00000   -0.00447    1.20562
 25 Rh    0.00008   -0.01016   -0.92982
 26 Rh    0.00015   -0.00003    1.08453
 27 O    -1.23282    0.01481   -0.63550
 28 O     1.23276    0.01483   -0.63548
 29 O     0.00005    0.00500   -0.64622
 30 O    -0.00030    0.00600    0.74461
 31 Rh    0.00025   -0.00443   -0.02820
 32 Rh    0.00035   -0.02827    0.28542
 33 O    -1.04481    0.00717    0.02624
 34 O     1.04488    0.00710    0.02644
 35 O    -0.00207   -0.02123   -0.39845
 36 O     0.00105   -0.00697    0.00577
 37 Rh    0.00292   -0.01235    0.00278
 38 Rh    0.00007    0.03645   -0.00234
 39 O    -0.00096   -0.02821    0.00309
 40 O     0.00167   -0.02882    0.00133
 41 O    -0.00223    0.06210    0.00073
 42 O     0.00386    0.00451    0.00427
 43 Rh   -0.00335   -0.01429    0.04936
 44 Rh    0.02397   -0.53869    1.82943
 45 O     0.15888   -0.19614   -0.12689
 46 O    -0.14040   -0.18040   -0.10643
 47 O     0.00659   -0.00335   -0.01953
 48 O    -0.00005    0.02558    1.18178
 49 Rh    0.00002    0.02074   -0.93566
 50 Rh    0.00007   -0.00007    1.09706
 51 O    -1.23221   -0.01488   -0.63466
 52 O     1.23218   -0.01490   -0.63463
 53 O    -0.00003   -0.00091   -0.71672
 54 O    -0.00015    0.01385    0.67361
 55 Rh    0.00026   -0.00874   -0.03474
 56 Rh    0.00031    0.05771    0.39094
 57 O    -1.05816   -0.01284    0.03753
 58 O     1.05823   -0.01255    0.03791
 59 O    -0.00185    0.04133   -0.35555
 60 O     0.00048    0.02978   -0.02004
 61 Rh    0.00351   -0.01157    0.00657
 62 Rh    0.00105   -0.02757   -0.00396
 63 O     0.00021    0.01736    0.01219
 64 O     0.00164    0.01901    0.01175
 65 O     0.00027    0.03063   -0.03222
 66 O     0.00649   -0.00213   -0.00592
 67 Rh    0.00014    0.05498    0.01027
 68 Rh    0.00545    0.06039    0.08561
 69 O    -0.10327   -0.10200    0.21953
 70 O     0.10660   -0.11406    0.20884
 71 O     0.00860    0.00513   -0.02547
 72 N    -0.00052    0.29342    0.18569
 73 O    -0.01240    1.46391   -2.20097
 74 N    -0.04034   -0.74011    0.04605

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.248813    1.767284   23.189408    ( 0.0000,  0.0000,  0.0000)
  73 O      3.256728    4.501719   23.086791    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246634    2.357681   24.131187    ( 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  03:47:52  -2.41   +inf  -460.969981    3      1      
iter:   2  03:51:27  -2.54  -2.46  -466.688797    3      1      
iter:   3  03:55:03  -2.63  -1.68  -461.648519    3      1      
iter:   4  03:58:38  -3.23  -2.07  -460.775507    3      1      
iter:   5  04:02:14  -3.79  -2.82  -460.737701    3      1      
iter:   6  04:05:50  -4.19  -3.19  -460.733942    3      1      
iter:   7  04:09:26  -4.60  -3.47  -460.730386    3      1      
iter:   8  04:13:01  -4.66  -3.58  -460.727767    3      1      
iter:   9  04:16:36  -4.99  -3.33  -460.735625    2      1      
iter:  10  04:20:13  -4.94  -3.18  -460.727333    2      1      
iter:  11  04:23:49  -4.92  -3.39  -460.725494    3      1      
iter:  12  04:27:25  -4.85  -3.63  -460.725787    2      1      
iter:  13  04:31:01  -5.38  -3.97  -460.727194    2      1      
iter:  14  04:34:36  -5.95  -3.74  -460.726356    2      1      
iter:  15  04:38:11  -6.05  -3.97  -460.726740    2      1      
iter:  16  04:41:41  -6.05  -4.09  -460.726277    2      1      
iter:  17  04:45:11  -6.44  -4.25  -460.726415    2      1      
iter:  18  04:48:40  -6.44  -4.15  -460.726071    2      1      
iter:  19  04:52:09  -6.82  -4.14  -460.726200    2      1      
iter:  20  04:55:39  -6.89  -4.70  -460.726152    2      1      
iter:  21  04:59:09  -7.40  -4.76  -460.726240    2      1      

Converged after 21 iterations.

Dipole moment: (-56.669017, -38.552527, -0.177814) |e|*Ang

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

Kinetic:        +85.621563
Potential:     -245.771566
External:        +0.000000
XC:            -323.041165
Entropy (-ST):   -1.843114
Local:          +23.386486
--------------------------
Free energy:   -461.647796
Extrapolated:  -460.726240

Fermi level: -6.52204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.59397    0.14943
  0   331     -6.50645    0.10246
  0   332     -6.50541    0.10189
  0   333     -6.48105    0.08865

  1   330     -6.60242    0.30701
  1   331     -6.58237    0.28729
  1   332     -6.56625    0.27056
  1   333     -6.44137    0.13715



Forces in eV/Ang:
  0 O    -0.00015   -0.02048    1.18490
  1 Rh    0.00012   -0.01118   -0.94868
  2 Rh    0.00009    0.00061    1.09874
  3 O    -1.20419   -0.00007   -0.62927
  4 O     1.20411   -0.00007   -0.62921
  5 O     0.00011   -0.00240   -0.67825
  6 O    -0.00009   -0.01972    0.67000
  7 Rh    0.00037    0.01494   -0.04139
  8 Rh    0.00003   -0.03205    0.39846
  9 O    -1.02005    0.00400    0.04275
 10 O     1.02026    0.00375    0.04307
 11 O    -0.00181   -0.02134   -0.34029
 12 O     0.00026    0.00988   -0.00328
 13 Rh    0.00095   -0.02674    0.02753
 14 Rh   -0.00030    0.00229   -0.00025
 15 O     0.00464    0.01168    0.00690
 16 O    -0.00100    0.01058    0.00169
 17 O     0.00152    0.03479    0.02542
 18 O     0.00631    0.00632   -0.01344
 19 Rh    0.00002    0.01036    0.03896
 20 Rh    0.01634   -0.19358   -0.12736
 21 O    -0.02424    0.05913   -0.01551
 22 O     0.03704    0.05981   -0.01959
 23 O    -0.00534    0.02480   -0.04240
 24 O    -0.00000   -0.00451    1.20733
 25 Rh    0.00008   -0.01020   -0.92792
 26 Rh    0.00015   -0.00020    1.08604
 27 O    -1.23292    0.01479   -0.63417
 28 O     1.23286    0.01481   -0.63415
 29 O     0.00005    0.00517   -0.64593
 30 O    -0.00031    0.00590    0.74316
 31 Rh    0.00025   -0.00441   -0.02766
 32 Rh    0.00036   -0.02906    0.28579
 33 O    -1.04483    0.00713    0.02636
 34 O     1.04489    0.00705    0.02656
 35 O    -0.00206   -0.02126   -0.39873
 36 O     0.00104   -0.00774    0.00600
 37 Rh    0.00324   -0.01294    0.00258
 38 Rh    0.00005    0.03617   -0.00251
 39 O    -0.00149   -0.02836    0.00347
 40 O     0.00216   -0.02899    0.00171
 41 O    -0.00257    0.06562   -0.00213
 42 O     0.00388    0.00533    0.00324
 43 Rh   -0.00363   -0.01706    0.04972
 44 Rh    0.02621   -0.56079    1.94214
 45 O     0.15135   -0.19758   -0.10661
 46 O    -0.13272   -0.18084   -0.08588
 47 O     0.00673   -0.00173   -0.02479
 48 O    -0.00005    0.02548    1.18330
 49 Rh    0.00002    0.02042   -0.93365
 50 Rh    0.00007   -0.00010    1.09842
 51 O    -1.23233   -0.01490   -0.63346
 52 O     1.23230   -0.01492   -0.63343
 53 O    -0.00002   -0.00102   -0.71637
 54 O    -0.00015    0.01385    0.67231
 55 Rh    0.00026   -0.00907   -0.03409
 56 Rh    0.00028    0.05775    0.39181
 57 O    -1.05813   -0.01283    0.03764
 58 O     1.05820   -0.01254    0.03801
 59 O    -0.00184    0.04134   -0.35554
 60 O     0.00045    0.02844   -0.02234
 61 Rh    0.00370   -0.01067    0.00944
 62 Rh    0.00105   -0.02759   -0.00410
 63 O     0.00016    0.01745    0.01194
 64 O     0.00167    0.01913    0.01149
 65 O     0.00025    0.03292   -0.03206
 66 O     0.00651   -0.00157   -0.00721
 67 Rh   -0.00006    0.05699    0.01708
 68 Rh    0.00549    0.05360    0.09014
 69 O    -0.09878   -0.09751    0.22151
 70 O     0.10230   -0.11012    0.21140
 71 O     0.00861    0.00426   -0.03080
 72 N    -0.00030    0.33519    0.31144
 73 O    -0.02204    1.52387   -2.36029
 74 N     0.00924   -0.92996   -0.10297

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O   O Rh              
         Rh   O     O             
          O Rh  RhO               
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O               
          O    Rh   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.238735    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      3.247617    1.772664   23.204211    ( 0.0000,  0.0000,  0.0000)
  73 O      3.257638    4.508359   23.105199    ( 0.0000,  0.0000,  0.0000)
  74 N      3.249552    2.396445   24.121764    ( 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  05:34:10  -2.32   +inf  -460.880624    3      1      
iter:   2  05:37:43  -2.51  -2.48  -467.369276    3      1      
iter:   3  05:41:17  -2.64  -1.65  -461.303330    2      1      
iter:   4  05:44:51  -3.27  -2.16  -460.717503    3      1      
iter:   5  05:48:24  -3.75  -2.77  -460.676033    3      1      
iter:   6  05:51:56  -4.19  -3.14  -460.671419    3      1      
iter:   7  05:55:30  -4.61  -3.43  -460.668415    3      1      
iter:   8  05:59:02  -4.70  -3.60  -460.665199    3      1      
iter:   9  06:02:36  -5.04  -3.46  -460.671447    2      1      
iter:  10  06:06:09  -5.03  -3.28  -460.664886    3      1      
iter:  11  06:09:43  -4.87  -3.47  -460.664872    3      1      
iter:  12  06:13:17  -4.98  -3.69  -460.664517    2      1      
iter:  13  06:16:50  -5.41  -4.01  -460.666097    2      1      
iter:  14  06:20:23  -5.90  -3.69  -460.665115    2      1      
iter:  15  06:23:57  -6.11  -3.85  -460.665240    2      1      
iter:  16  06:27:27  -6.17  -4.13  -460.664742    2      1      
iter:  17  06:30:54  -6.68  -4.24  -460.664896    2      1      
iter:  18  06:34:23  -6.62  -4.42  -460.664623    2      1      
iter:  19  06:37:51  -7.07  -4.51  -460.664662    2      1      
iter:  20  06:41:20  -7.09  -4.70  -460.664718    2      1      
iter:  21  06:44:49  -7.28  -4.47  -460.664791    2      1      
iter:  22  06:48:17  -7.36  -4.61  -460.664538    2      1      
iter:  23  06:51:46  -7.26  -4.63  -460.664727    2      1      
iter:  24  06:55:14  -7.26  -4.63  -460.664723    2      1      
iter:  25  06:58:43  -7.47  -4.75  -460.664618    2      1      

Converged after 25 iterations.

Dipole moment: (-56.669798, -38.539617, -0.192401) |e|*Ang

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

Kinetic:        +85.348187
Potential:     -245.524573
External:        +0.000000
XC:            -322.948009
Entropy (-ST):   -1.845060
Local:          +23.382307
--------------------------
Free energy:   -461.587148
Extrapolated:  -460.664618

Fermi level: -6.53492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.60767    0.14983
  0   331     -6.51990    0.10278
  0   332     -6.51805    0.10177
  0   333     -6.49372    0.08854

  1   330     -6.61651    0.30816
  1   331     -6.59516    0.28721
  1   332     -6.57926    0.27070
  1   333     -6.45497    0.13784



Forces in eV/Ang:
  0 O    -0.00015   -0.02051    1.18440
  1 Rh    0.00011   -0.01155   -0.95067
  2 Rh    0.00009    0.00028    1.09700
  3 O    -1.20415   -0.00015   -0.62982
  4 O     1.20407   -0.00015   -0.62975
  5 O     0.00012   -0.00272   -0.67883
  6 O    -0.00008   -0.01988    0.67079
  7 Rh    0.00035    0.01420   -0.04058
  8 Rh   -0.00000   -0.03229    0.39888
  9 O    -1.02063    0.00392    0.04287
 10 O     1.02084    0.00369    0.04320
 11 O    -0.00180   -0.02156   -0.34007
 12 O     0.00026    0.01099   -0.00417
 13 Rh    0.00130   -0.02944    0.03049
 14 Rh   -0.00029    0.00167    0.00031
 15 O     0.00400    0.01175    0.00758
 16 O    -0.00035    0.01060    0.00232
 17 O     0.00209    0.02933    0.02645
 18 O     0.00636    0.00518   -0.01458
 19 Rh    0.00023    0.00965    0.05398
 20 Rh    0.01114   -0.18619   -0.12539
 21 O    -0.03105    0.06958   -0.00669
 22 O     0.04374    0.06991   -0.01178
 23 O    -0.00532    0.02463   -0.04460
 24 O     0.00000   -0.00425    1.20694
 25 Rh    0.00007   -0.01024   -0.93012
 26 Rh    0.00015    0.00023    1.08442
 27 O    -1.23286    0.01479   -0.63485
 28 O     1.23281    0.01482   -0.63483
 29 O     0.00005    0.00563   -0.64673
 30 O    -0.00030    0.00607    0.74399
 31 Rh    0.00025   -0.00413   -0.02683
 32 Rh    0.00037   -0.02887    0.28598
 33 O    -1.04547    0.00716    0.02654
 34 O     1.04552    0.00707    0.02674
 35 O    -0.00207   -0.02080   -0.39861
 36 O     0.00095   -0.00878    0.00722
 37 Rh    0.00376   -0.01138    0.00498
 38 Rh    0.00005    0.03703   -0.00101
 39 O    -0.00212   -0.02829    0.00469
 40 O     0.00276   -0.02890    0.00287
 41 O    -0.00290    0.06767   -0.00501
 42 O     0.00387    0.00691    0.00237
 43 Rh   -0.00381   -0.02093    0.05720
 44 Rh    0.02946   -0.57412    2.07654
 45 O     0.13702   -0.19799   -0.07386
 46 O    -0.11861   -0.18021   -0.05363
 47 O     0.00677   -0.00055   -0.02554
 48 O    -0.00004    0.02533    1.18309
 49 Rh    0.00001    0.02079   -0.93574
 50 Rh    0.00007   -0.00021    1.09704
 51 O    -1.23236   -0.01481   -0.63397
 52 O     1.23233   -0.01484   -0.63394
 53 O    -0.00001   -0.00124   -0.71699
 54 O    -0.00015    0.01383    0.67274
 55 Rh    0.00026   -0.00865   -0.03317
 56 Rh    0.00026    0.05770    0.39216
 57 O    -1.05870   -0.01279    0.03782
 58 O     1.05877   -0.01249    0.03817
 59 O    -0.00184    0.04120   -0.35526
 60 O     0.00038    0.02691   -0.02393
 61 Rh    0.00388   -0.00865    0.01480
 62 Rh    0.00105   -0.02808   -0.00303
 63 O    -0.00023    0.01752    0.01188
 64 O     0.00202    0.01924    0.01141
 65 O     0.00023    0.03569   -0.03263
 66 O     0.00649   -0.00085   -0.00896
 67 Rh   -0.00030    0.05959    0.03425
 68 Rh    0.00549    0.04159    0.10232
 69 O    -0.09287   -0.09015    0.22369
 70 O     0.09652   -0.10322    0.21422
 71 O     0.00861    0.00399   -0.03214
 72 N    -0.01093    0.14374   -0.06789
 73 O    -0.03063    1.48306   -2.52849
 74 N    -0.00963   -0.69064    0.20989

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.246874    1.777952   23.215510    ( 0.0000,  0.0000,  0.0000)
  73 O      3.258344    4.511735   23.121033    ( 0.0000,  0.0000,  0.0000)
  74 N      3.252103    2.435363   24.112883    ( 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  07:31:04  -2.34   +inf  -461.447204    3      1      
iter:   2  07:34:38  -2.00  -2.15  -488.813619    3      1      
iter:   3  07:38:11  -2.17  -1.40  -461.279221    2      1      
iter:   4  07:41:44  -3.11  -2.17  -460.705958    3      1      
iter:   5  07:45:16  -3.52  -2.63  -460.621713    3      1      
iter:   6  07:48:49  -3.99  -3.03  -460.612723    3      1      
iter:   7  07:52:22  -4.35  -3.11  -460.605766    3      1      
iter:   8  07:55:55  -4.58  -3.20  -460.602959    3      1      
iter:   9  07:59:28  -4.60  -3.20  -460.634303    3      1      
iter:  10  08:03:01  -4.55  -2.86  -460.601623    3      1      
iter:  11  08:06:34  -4.62  -3.34  -460.599055    3      1      
iter:  12  08:10:07  -4.76  -3.39  -460.599155    2      1      
iter:  13  08:13:40  -5.13  -3.52  -460.599778    3      1      
iter:  14  08:17:13  -5.54  -3.74  -460.598877    2      1      
iter:  15  08:20:44  -5.93  -3.91  -460.599879    2      1      
iter:  16  08:24:12  -5.86  -3.83  -460.599043    2      1      
iter:  17  08:27:39  -5.99  -4.04  -460.599010    2      1      
iter:  18  08:31:07  -6.23  -4.00  -460.598671    2      1      
iter:  19  08:34:35  -6.31  -4.09  -460.598794    2      1      
iter:  20  08:38:03  -6.63  -4.05  -460.598935    2      1      
iter:  21  08:41:31  -6.99  -4.40  -460.598698    2      1      
iter:  22  08:44:59  -7.43  -4.24  -460.598749    2      1      

Converged after 22 iterations.

Dipole moment: (-56.670448, -38.524155, -0.206544) |e|*Ang

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

Kinetic:        +84.713910
Potential:     -245.033694
External:        +0.000000
XC:            -322.746101
Entropy (-ST):   -1.846822
Local:          +23.390547
--------------------------
Free energy:   -461.522160
Extrapolated:  -460.598749

Fermi level: -6.54650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.62024    0.15032
  0   331     -6.53155    0.10282
  0   332     -6.52930    0.10158
  0   333     -6.50519    0.08849

  1   330     -6.62965    0.30964
  1   331     -6.60656    0.28702
  1   332     -6.59089    0.27075
  1   333     -6.46760    0.13884



Forces in eV/Ang:
  0 O    -0.00015   -0.02048    1.18623
  1 Rh    0.00011   -0.01127   -0.94838
  2 Rh    0.00009    0.00011    1.09671
  3 O    -1.20524   -0.00009   -0.62882
  4 O     1.20515   -0.00008   -0.62876
  5 O     0.00012   -0.00293   -0.67899
  6 O    -0.00008   -0.01984    0.66858
  7 Rh    0.00034    0.01441   -0.04135
  8 Rh   -0.00002   -0.03214    0.39953
  9 O    -1.02107    0.00394    0.04302
 10 O     1.02128    0.00371    0.04335
 11 O    -0.00180   -0.02174   -0.34045
 12 O     0.00027    0.01243   -0.00542
 13 Rh    0.00152   -0.02880    0.03326
 14 Rh   -0.00031    0.00128    0.00152
 15 O     0.00345    0.01190    0.00814
 16 O     0.00020    0.01072    0.00290
 17 O     0.00263    0.02209    0.02663
 18 O     0.00639    0.00429   -0.01741
 19 Rh    0.00039    0.00880    0.06173
 20 Rh    0.00722   -0.17131   -0.11855
 21 O    -0.03637    0.07743   -0.00612
 22 O     0.04902    0.07735   -0.01194
 23 O    -0.00536    0.02381   -0.05395
 24 O     0.00000   -0.00428    1.20864
 25 Rh    0.00006   -0.01070   -0.92786
 26 Rh    0.00015    0.00009    1.08404
 27 O    -1.23392    0.01473   -0.63391
 28 O     1.23387    0.01476   -0.63390
 29 O     0.00005    0.00585   -0.64692
 30 O    -0.00030    0.00594    0.74216
 31 Rh    0.00025   -0.00470   -0.02785
 32 Rh    0.00039   -0.02965    0.28604
 33 O    -1.04600    0.00718    0.02664
 34 O     1.04606    0.00708    0.02685
 35 O    -0.00208   -0.02081   -0.39911
 36 O     0.00090   -0.00996    0.00795
 37 Rh    0.00411   -0.01276    0.00638
 38 Rh    0.00004    0.03670    0.00141
 39 O    -0.00275   -0.02829    0.00570
 40 O     0.00335   -0.02890    0.00387
 41 O    -0.00303    0.07178   -0.00600
 42 O     0.00389    0.00804   -0.00049
 43 Rh   -0.00391   -0.02382    0.05521
 44 Rh    0.03179   -0.59176    2.16371
 45 O     0.12622   -0.19621   -0.05411
 46 O    -0.10805   -0.17780   -0.03433
 47 O     0.00678    0.00223   -0.03168
 48 O    -0.00004    0.02541    1.18484
 49 Rh    0.00001    0.02094   -0.93342
 50 Rh    0.00007    0.00010    1.09674
 51 O    -1.23346   -0.01482   -0.63315
 52 O     1.23343   -0.01484   -0.63312
 53 O    -0.00001   -0.00128   -0.71727
 54 O    -0.00014    0.01390    0.67056
 55 Rh    0.00025   -0.00830   -0.03399
 56 Rh    0.00025    0.05823    0.39308
 57 O    -1.05919   -0.01282    0.03792
 58 O     1.05926   -0.01252    0.03825
 59 O    -0.00184    0.04142   -0.35538
 60 O     0.00032    0.02505   -0.02642
 61 Rh    0.00402   -0.00708    0.01980
 62 Rh    0.00105   -0.02750   -0.00139
 63 O    -0.00029    0.01754    0.01192
 64 O     0.00204    0.01928    0.01144
 65 O     0.00021    0.03847   -0.03202
 66 O     0.00649   -0.00017   -0.01198
 67 Rh   -0.00044    0.06189    0.04379
 68 Rh    0.00547    0.03172    0.10585
 69 O    -0.08857   -0.08576    0.22404
 70 O     0.09228   -0.09906    0.21509
 71 O     0.00860    0.00262   -0.03945
 72 N    -0.03158    0.27941    0.08636
 73 O    -0.02835    1.50959   -2.61018
 74 N    -0.01039   -0.79306   -0.08179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.246281    1.784832   23.225860    ( 0.0000,  0.0000,  0.0000)
  73 O      3.258964    4.513446   23.136203    ( 0.0000,  0.0000,  0.0000)
  74 N      3.254659    2.474002   24.102855    ( 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  09:33:29  -2.33   +inf  -462.447441    3      1      
iter:   2  09:37:02  -1.62  -1.95  -523.212563    33     1      
iter:   3  09:40:36  -1.84  -1.25  -461.114975    37     1      
iter:   4  09:44:10  -3.07  -2.24  -460.576934    3      1      
iter:   5  09:47:43  -3.41  -2.87  -460.622916    3      1      
iter:   6  09:51:16  -3.81  -2.58  -460.546083    3      1      
iter:   7  09:54:49  -4.28  -3.00  -460.549581    2      1      
iter:   8  09:58:22  -4.49  -2.91  -460.543149    3      1      
iter:   9  10:01:56  -4.92  -2.93  -460.539290    3      1      
iter:  10  10:05:29  -5.05  -3.08  -460.535790    3      1      
iter:  11  10:09:02  -5.16  -3.09  -460.534424    2      1      
iter:  12  10:12:35  -5.20  -3.13  -460.535286    3      1      
iter:  13  10:16:08  -5.09  -3.04  -460.530755    3      1      
iter:  14  10:19:41  -5.17  -3.27  -460.531534    2      1      
iter:  15  10:23:12  -5.54  -3.27  -460.530836    2      1      
iter:  16  10:26:40  -5.57  -3.31  -460.530797    2      1      
iter:  17  10:30:09  -5.63  -3.44  -460.531015    2      1      
iter:  18  10:33:37  -5.61  -3.43  -460.530249    2      1      
iter:  19  10:37:06  -5.24  -3.35  -460.535373    3      1      
iter:  20  10:40:34  -5.25  -3.33  -460.530426    2      1      
iter:  21  10:44:02  -5.99  -3.71  -460.530384    2      1      
iter:  22  10:47:31  -6.11  -3.91  -460.530029    2      1      
iter:  23  10:50:59  -6.36  -3.81  -460.530556    2      1      
iter:  24  10:54:28  -6.31  -3.94  -460.530116    2      1      
iter:  25  10:57:56  -6.09  -4.07  -460.529912    2      1      
iter:  26  11:01:24  -5.90  -4.14  -460.530310    2      1      
iter:  27  11:04:53  -6.10  -4.20  -460.530231    2      1      
iter:  28  11:08:22  -6.47  -4.24  -460.530004    2      1      
iter:  29  11:11:51  -7.12  -4.18  -460.530146    2      1      
iter:  30  11:15:17  -7.45  -4.36  -460.530161    2      1      

Converged after 30 iterations.

Dipole moment: (-56.670744, -38.501537, -0.224926) |e|*Ang

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

Kinetic:        +83.945870
Potential:     -244.386944
External:        +0.000000
XC:            -322.544428
Entropy (-ST):   -1.848268
Local:          +23.379476
--------------------------
Free energy:   -461.454295
Extrapolated:  -460.530161

Fermi level: -6.56329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.63806    0.15082
  0   331     -6.54892    0.10314
  0   332     -6.54599    0.10153
  0   333     -6.52166    0.08831

  1   330     -6.64775    0.31086
  1   331     -6.62330    0.28698
  1   332     -6.60764    0.27071
  1   333     -6.48625    0.14062



Forces in eV/Ang:
  0 O    -0.00016   -0.02026    1.18389
  1 Rh    0.00011   -0.01112   -0.94931
  2 Rh    0.00009    0.00044    1.09474
  3 O    -1.20347   -0.00007   -0.63071
  4 O     1.20339   -0.00007   -0.63064
  5 O     0.00012   -0.00305   -0.67786
  6 O    -0.00008   -0.01987    0.67004
  7 Rh    0.00033    0.01455   -0.04143
  8 Rh   -0.00004   -0.03126    0.39807
  9 O    -1.02069    0.00392    0.04356
 10 O     1.02091    0.00369    0.04389
 11 O    -0.00179   -0.02150   -0.33949
 12 O     0.00028    0.01423   -0.00693
 13 Rh    0.00167   -0.02463    0.03418
 14 Rh   -0.00029    0.00159   -0.00036
 15 O     0.00298    0.01206    0.00772
 16 O     0.00068    0.01086    0.00241
 17 O     0.00290    0.01211    0.01626
 18 O     0.00638    0.00357   -0.01675
 19 Rh    0.00055    0.00884    0.07203
 20 Rh    0.00474   -0.15084   -0.09912
 21 O    -0.04082    0.08617   -0.00516
 22 O     0.05333    0.08605   -0.01181
 23 O    -0.00538    0.02460   -0.06298
 24 O     0.00001   -0.00424    1.20649
 25 Rh    0.00005   -0.01050   -0.92904
 26 Rh    0.00015    0.00003    1.08229
 27 O    -1.23219    0.01476   -0.63559
 28 O     1.23214    0.01479   -0.63558
 29 O     0.00005    0.00606   -0.64631
 30 O    -0.00031    0.00595    0.74342
 31 Rh    0.00026   -0.00431   -0.02801
 32 Rh    0.00039   -0.03010    0.28470
 33 O    -1.04568    0.00719    0.02739
 34 O     1.04573    0.00709    0.02760
 35 O    -0.00208   -0.02075   -0.39846
 36 O     0.00081   -0.01099    0.00907
 37 Rh    0.00438   -0.01439    0.00486
 38 Rh    0.00004    0.03661    0.00061
 39 O    -0.00340   -0.02820    0.00606
 40 O     0.00398   -0.02880    0.00420
 41 O    -0.00335    0.07630   -0.01261
 42 O     0.00382    0.00878    0.00109
 43 Rh   -0.00389   -0.02810    0.06093
 44 Rh    0.03396   -0.61116    2.23107
 45 O     0.11759   -0.19885   -0.02812
 46 O    -0.09970   -0.17997   -0.00864
 47 O     0.00698    0.00324   -0.03415
 48 O    -0.00004    0.02523    1.18249
 49 Rh    0.00001    0.02053   -0.93453
 50 Rh    0.00007   -0.00019    1.09484
 51 O    -1.23176   -0.01486   -0.63491
 52 O     1.23173   -0.01489   -0.63488
 53 O    -0.00000   -0.00138   -0.71628
 54 O    -0.00015    0.01392    0.67207
 55 Rh    0.00025   -0.00883   -0.03402
 56 Rh    0.00023    0.05762    0.39229
 57 O    -1.05888   -0.01285    0.03865
 58 O     1.05896   -0.01255    0.03898
 59 O    -0.00184    0.04117   -0.35419
 60 O     0.00030    0.02280   -0.02810
 61 Rh    0.00411   -0.00695    0.02169
 62 Rh    0.00106   -0.02801   -0.00296
 63 O    -0.00068    0.01740    0.01135
 64 O     0.00242    0.01914    0.01087
 65 O     0.00026    0.04072   -0.03835
 66 O     0.00642    0.00021   -0.01192
 67 Rh   -0.00057    0.06460    0.05654
 68 Rh    0.00545    0.02326    0.10949
 69 O    -0.08480   -0.08153    0.23128
 70 O     0.08854   -0.09505    0.22255
 71 O     0.00864    0.00169   -0.04446
 72 N    -0.01587    0.46159    0.28914
 73 O    -0.01535    1.56948   -2.78184
 74 N     0.00662   -0.93975   -0.23411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.247686    1.799965   23.228989    ( 0.0000,  0.0000,  0.0000)
  73 O      3.258786    4.521397   23.106043    ( 0.0000,  0.0000,  0.0000)
  74 N      3.255829    2.505551   24.102035    ( 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  11:23:17  -2.44   +inf  -460.736277    3      1      
iter:   2  11:26:50  -2.91  -2.59  -461.244367    3      1      
iter:   3  11:30:24  -2.91  -2.14  -462.803959    3      1      
iter:   4  11:33:57  -3.23  -1.89  -460.622924    3      1      
iter:   5  11:37:31  -3.86  -3.04  -460.605665    3      1      
iter:   6  11:41:05  -4.25  -3.41  -460.605267    2      1      
iter:   7  11:44:38  -4.54  -3.36  -460.600705    3      1      
iter:   8  11:48:11  -4.67  -3.28  -460.598259    3      1      
iter:   9  11:51:44  -4.52  -3.49  -460.604466    3      1      
iter:  10  11:55:17  -4.73  -3.23  -460.595822    3      1      
iter:  11  11:58:50  -5.17  -3.58  -460.595856    2      1      
iter:  12  12:02:24  -5.50  -3.86  -460.596797    2      1      
iter:  13  12:05:57  -5.79  -3.83  -460.596954    2      1      
iter:  14  12:09:30  -5.81  -3.69  -460.595882    2      1      
iter:  15  12:13:01  -5.55  -4.12  -460.596486    2      1      
iter:  16  12:16:28  -5.81  -3.90  -460.596339    2      1      
iter:  17  12:19:57  -5.94  -4.00  -460.595529    2      1      
iter:  18  12:23:25  -6.10  -4.33  -460.595830    2      1      
iter:  19  12:26:54  -6.39  -4.31  -460.595900    2      1      
iter:  20  12:30:23  -6.48  -4.10  -460.595542    2      1      
iter:  21  12:33:52  -6.96  -4.55  -460.595575    2      1      
iter:  22  12:37:18  -6.73  -4.62  -460.595773    2      1      
iter:  23  12:40:45  -6.95  -4.57  -460.595408    2      1      
iter:  24  12:44:12  -7.02  -4.39  -460.595575    2      1      
iter:  25  12:47:38  -7.42  -4.56  -460.595555    2      1      

Converged after 25 iterations.

Dipole moment: (-56.670551, -38.492344, -0.211021) |e|*Ang

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

Kinetic:        +83.786110
Potential:     -244.267503
External:        +0.000000
XC:            -322.569348
Entropy (-ST):   -1.845216
Local:          +23.377793
--------------------------
Free energy:   -461.518163
Extrapolated:  -460.595555

Fermi level: -6.55130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.62598    0.15077
  0   331     -6.53461    0.10186
  0   332     -6.53389    0.10146
  0   333     -6.50962    0.08828

  1   330     -6.63550    0.31061
  1   331     -6.61145    0.28711
  1   332     -6.59601    0.27109
  1   333     -6.47276    0.13917



Forces in eV/Ang:
  0 O    -0.00016   -0.02023    1.18412
  1 Rh    0.00012   -0.01113   -0.95126
  2 Rh    0.00009    0.00037    1.09741
  3 O    -1.20407   -0.00007   -0.62938
  4 O     1.20399   -0.00007   -0.62932
  5 O     0.00012   -0.00294   -0.67900
  6 O    -0.00008   -0.01986    0.67044
  7 Rh    0.00034    0.01463   -0.04146
  8 Rh   -0.00005   -0.03146    0.39788
  9 O    -1.02051    0.00394    0.04237
 10 O     1.02074    0.00371    0.04270
 11 O    -0.00179   -0.02171   -0.34085
 12 O     0.00029    0.01299   -0.00403
 13 Rh    0.00154   -0.02570    0.03365
 14 Rh   -0.00030    0.00149   -0.00067
 15 O     0.00339    0.01222    0.00823
 16 O     0.00025    0.01102    0.00292
 17 O     0.00251    0.00210    0.02309
 18 O     0.00634    0.00451   -0.01506
 19 Rh    0.00052    0.00872    0.06504
 20 Rh    0.00689   -0.13682   -0.08641
 21 O    -0.04262    0.08892   -0.00049
 22 O     0.05533    0.08898   -0.00656
 23 O    -0.00541    0.02580   -0.05832
 24 O     0.00000   -0.00426    1.20670
 25 Rh    0.00006   -0.01078   -0.93101
 26 Rh    0.00015    0.00003    1.08487
 27 O    -1.23278    0.01474   -0.63433
 28 O     1.23273    0.01477   -0.63432
 29 O     0.00005    0.00626   -0.64713
 30 O    -0.00031    0.00596    0.74361
 31 Rh    0.00026   -0.00422   -0.02795
 32 Rh    0.00038   -0.03075    0.28502
 33 O    -1.04540    0.00707    0.02604
 34 O     1.04545    0.00698    0.02625
 35 O    -0.00208   -0.02082   -0.39960
 36 O     0.00086   -0.01242    0.00799
 37 Rh    0.00438   -0.00289   -0.00075
 38 Rh    0.00003    0.03686   -0.00112
 39 O    -0.00397   -0.02849    0.00560
 40 O     0.00453   -0.02912    0.00371
 41 O    -0.00344    0.07550   -0.01488
 42 O     0.00386    0.00844    0.00226
 43 Rh   -0.00384   -0.02521    0.05560
 44 Rh    0.03148   -0.56708    1.95920
 45 O     0.11999   -0.20069   -0.04526
 46 O    -0.10150   -0.18130   -0.02418
 47 O     0.00702    0.00419   -0.02866
 48 O    -0.00005    0.02526    1.18269
 49 Rh    0.00001    0.02072   -0.93640
 50 Rh    0.00007   -0.00010    1.09749
 51 O    -1.23235   -0.01485   -0.63366
 52 O     1.23232   -0.01488   -0.63363
 53 O    -0.00001   -0.00148   -0.71755
 54 O    -0.00014    0.01388    0.67246
 55 Rh    0.00025   -0.00887   -0.03392
 56 Rh    0.00022    0.05784    0.39242
 57 O    -1.05855   -0.01272    0.03728
 58 O     1.05862   -0.01242    0.03761
 59 O    -0.00184    0.04136   -0.35545
 60 O     0.00033    0.02358   -0.02700
 61 Rh    0.00415   -0.01321    0.01775
 62 Rh    0.00105   -0.02816   -0.00323
 63 O    -0.00097    0.01761    0.01110
 64 O     0.00271    0.01937    0.01059
 65 O     0.00025    0.03998   -0.03394
 66 O     0.00649   -0.00063   -0.00969
 67 Rh   -0.00063    0.06040    0.04463
 68 Rh    0.00545    0.04106    0.11191
 69 O    -0.08721   -0.08472    0.22433
 70 O     0.09126   -0.09889    0.21595
 71 O     0.00857    0.00001   -0.03931
 72 N    -0.01116    0.94505    0.96520
 73 O    -0.03265    1.53805   -2.41273
 74 N    -0.04900   -1.56232   -0.89650

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.246017    1.806211   23.236766    ( 0.0000,  0.0000,  0.0000)
  73 O      3.258911    4.528037   23.117152    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256861    2.511440   24.099217    ( 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  12:55:41  -3.19   +inf  -460.595341    3      1      
iter:   2  12:59:13  -3.76  -3.15  -460.598283    3      1      
iter:   3  13:02:47  -4.18  -2.99  -460.614317    3      1      
iter:   4  13:06:20  -4.55  -2.87  -460.588686    2      1      
iter:   5  13:09:53  -4.90  -3.10  -460.584364    3      1      
iter:   6  13:13:26  -5.04  -3.50  -460.587816    3      1      
iter:   7  13:16:59  -4.72  -3.28  -460.581657    3      1      
iter:   8  13:20:33  -4.56  -3.68  -460.581947    3      1      
iter:   9  13:24:06  -5.23  -3.55  -460.579783    2      1      
iter:  10  13:27:39  -5.59  -4.16  -460.579942    2      1      
iter:  11  13:31:12  -5.85  -4.09  -460.579319    2      1      
iter:  12  13:34:41  -5.89  -3.97  -460.579198    2      1      
iter:  13  13:38:09  -6.00  -4.10  -460.579551    2      1      
iter:  14  13:41:36  -6.19  -4.04  -460.579662    2      1      
iter:  15  13:45:04  -6.42  -4.45  -460.579512    2      1      
iter:  16  13:48:32  -6.65  -4.53  -460.579448    2      1      
iter:  17  13:52:00  -6.85  -4.45  -460.579655    2      1      
iter:  18  13:55:29  -7.48  -4.80  -460.579565    2      1      

Converged after 18 iterations.

Dipole moment: (-56.671104, -38.492891, -0.215494) |e|*Ang

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

Kinetic:        +84.525962
Potential:     -244.841628
External:        +0.000000
XC:            -322.726422
Entropy (-ST):   -1.845744
Local:          +23.385396
--------------------------
Free energy:   -461.502437
Extrapolated:  -460.579565

Fermi level: -6.55544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.63035    0.15088
  0   331     -6.54006    0.10258
  0   332     -6.53839    0.10166
  0   333     -6.51364    0.08822

  1   330     -6.63961    0.31059
  1   331     -6.61546    0.28698
  1   332     -6.60024    0.27118
  1   333     -6.47726    0.13952



Forces in eV/Ang:
  0 O    -0.00016   -0.02018    1.18444
  1 Rh    0.00011   -0.01101   -0.95204
  2 Rh    0.00009    0.00042    1.09524
  3 O    -1.20401   -0.00004   -0.62982
  4 O     1.20393   -0.00004   -0.62976
  5 O     0.00013   -0.00301   -0.67832
  6 O    -0.00008   -0.01984    0.66977
  7 Rh    0.00033    0.01462   -0.04166
  8 Rh   -0.00006   -0.03126    0.39786
  9 O    -1.02040    0.00397    0.04262
 10 O     1.02062    0.00375    0.04295
 11 O    -0.00179   -0.02165   -0.34110
 12 O     0.00030    0.01292   -0.00524
 13 Rh    0.00181   -0.02781    0.03290
 14 Rh   -0.00029    0.00155   -0.00179
 15 O     0.00326    0.01238    0.00785
 16 O     0.00040    0.01115    0.00252
 17 O     0.00272   -0.00230    0.02407
 18 O     0.00638    0.00491   -0.01527
 19 Rh    0.00063    0.01027    0.07372
 20 Rh    0.00278   -0.12828   -0.08512
 21 O    -0.04648    0.09550    0.01159
 22 O     0.05895    0.09507    0.00451
 23 O    -0.00547    0.02495   -0.05433
 24 O     0.00001   -0.00424    1.20703
 25 Rh    0.00005   -0.01078   -0.93182
 26 Rh    0.00015   -0.00001    1.08277
 27 O    -1.23272    0.01472   -0.63473
 28 O     1.23267    0.01475   -0.63471
 29 O     0.00006    0.00632   -0.64649
 30 O    -0.00031    0.00591    0.74294
 31 Rh    0.00026   -0.00418   -0.02827
 32 Rh    0.00040   -0.03105    0.28438
 33 O    -1.04534    0.00705    0.02635
 34 O     1.04538    0.00694    0.02656
 35 O    -0.00209   -0.02082   -0.39993
 36 O     0.00077   -0.01333    0.00763
 37 Rh    0.00467   -0.00087    0.00143
 38 Rh    0.00005    0.03695   -0.00161
 39 O    -0.00417   -0.02842    0.00574
 40 O     0.00473   -0.02901    0.00384
 41 O    -0.00341    0.07400   -0.01885
 42 O     0.00384    0.00934    0.00109
 43 Rh   -0.00375   -0.02968    0.05885
 44 Rh    0.03306   -0.56514    2.09377
 45 O     0.10850   -0.19938   -0.01964
 46 O    -0.09073   -0.17970    0.00002
 47 O     0.00727    0.00165   -0.02719
 48 O    -0.00004    0.02521    1.18298
 49 Rh    0.00001    0.02061   -0.93719
 50 Rh    0.00007   -0.00012    1.09536
 51 O    -1.23231   -0.01486   -0.63411
 52 O     1.23228   -0.01489   -0.63408
 53 O     0.00000   -0.00149   -0.71677
 54 O    -0.00014    0.01390    0.67176
 55 Rh    0.00025   -0.00893   -0.03414
 56 Rh    0.00023    0.05785    0.39202
 57 O    -1.05841   -0.01274    0.03749
 58 O     1.05848   -0.01244    0.03781
 59 O    -0.00184    0.04136   -0.35574
 60 O     0.00028    0.02282   -0.02799
 61 Rh    0.00417   -0.01099    0.01966
 62 Rh    0.00106   -0.02857   -0.00397
 63 O    -0.00110    0.01766    0.01063
 64 O     0.00282    0.01941    0.01013
 65 O     0.00025    0.04033   -0.03504
 66 O     0.00644   -0.00064   -0.01049
 67 Rh   -0.00064    0.06282    0.05208
 68 Rh    0.00539    0.03366    0.12165
 69 O    -0.08257   -0.07838    0.22216
 70 O     0.08645   -0.09235    0.21402
 71 O     0.00864    0.00257   -0.03723
 72 N     0.00971    0.17829    0.06049
 73 O    -0.02051    1.55728   -2.56977
 74 N    -0.04436   -0.83571   -0.01955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
            O     Rh              
        ORh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.244076    1.807696   23.245936    ( 0.0000,  0.0000,  0.0000)
  73 O      3.259415    4.538219   23.133979    ( 0.0000,  0.0000,  0.0000)
  74 N      3.257569    2.522634   24.094751    ( 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  14:31:08  -2.91   +inf  -460.621250    2      1      
iter:   2  14:34:41  -3.05  -2.78  -462.074873    3      1      
iter:   3  14:38:16  -3.08  -1.95  -461.088867    3      1      
iter:   4  14:41:50  -3.61  -2.19  -460.558298    3      1      
iter:   5  14:45:24  -4.25  -3.07  -460.546078    3      1      
iter:   6  14:48:58  -4.79  -3.33  -460.546446    3      1      
iter:   7  14:52:32  -5.21  -3.43  -460.543566    2      1      
iter:   8  14:56:07  -5.15  -3.67  -460.540355    1      1      
iter:   9  14:59:40  -5.58  -3.92  -460.541834    2      1      
iter:  10  15:03:13  -5.42  -3.75  -460.539928    2      1      
iter:  11  15:06:46  -5.29  -3.63  -460.540484    2      1      
iter:  12  15:10:20  -5.44  -3.92  -460.540181    2      1      
iter:  13  15:13:53  -6.02  -4.19  -460.540586    2      1      
iter:  14  15:17:27  -6.32  -4.26  -460.540133    2      1      
iter:  15  15:21:01  -6.46  -4.34  -460.540307    2      1      
iter:  16  15:24:35  -6.59  -4.59  -460.540133    2      1      
iter:  17  15:28:05  -7.03  -4.23  -460.540175    2      1      
iter:  18  15:31:34  -7.03  -4.54  -460.540112    2      1      
iter:  19  15:35:02  -7.11  -4.35  -460.540655    2      1      
iter:  20  15:38:30  -7.13  -4.25  -460.540214    2      1      
iter:  21  15:41:59  -7.28  -4.82  -460.540214    2      1      
iter:  22  15:45:27  -7.39  -4.75  -460.540372    2      1      
iter:  23  15:48:56  -7.31  -4.69  -460.540168    2      1      
iter:  24  15:52:24  -7.20  -4.87  -460.540304    2      1      
iter:  25  15:55:53  -7.39  -4.87  -460.540288    2      1      
iter:  26  15:59:22  -7.66  -5.17  -460.540318    2      1      

Converged after 26 iterations.

Dipole moment: (-56.671673, -38.488457, -0.227021) |e|*Ang

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

Kinetic:        +84.822509
Potential:     -245.083309
External:        +0.000000
XC:            -322.735185
Entropy (-ST):   -1.846733
Local:          +23.379033
--------------------------
Free energy:   -461.463684
Extrapolated:  -460.540318

Fermi level: -6.56543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.64069    0.15106
  0   331     -6.55254    0.10396
  0   332     -6.54831    0.10163
  0   333     -6.52350    0.08815

  1   330     -6.65023    0.31118
  1   331     -6.62532    0.28685
  1   332     -6.61027    0.27123
  1   333     -6.48785    0.14010



Forces in eV/Ang:
  0 O    -0.00016   -0.02014    1.18507
  1 Rh    0.00011   -0.01096   -0.95152
  2 Rh    0.00009    0.00040    1.09614
  3 O    -1.20388   -0.00005   -0.62913
  4 O     1.20380   -0.00005   -0.62907
  5 O     0.00013   -0.00317   -0.67803
  6 O    -0.00008   -0.01988    0.66938
  7 Rh    0.00032    0.01449   -0.04182
  8 Rh   -0.00008   -0.03105    0.39799
  9 O    -1.02023    0.00392    0.04254
 10 O     1.02045    0.00370    0.04287
 11 O    -0.00178   -0.02163   -0.34097
 12 O     0.00028    0.01369   -0.00665
 13 Rh    0.00203   -0.02909    0.03347
 14 Rh   -0.00029    0.00143   -0.00280
 15 O     0.00290    0.01236    0.00807
 16 O     0.00076    0.01110    0.00274
 17 O     0.00352   -0.00575    0.02505
 18 O     0.00638    0.00467   -0.01626
 19 Rh    0.00085    0.00893    0.07309
 20 Rh   -0.00184   -0.11871   -0.09311
 21 O    -0.04852    0.10010    0.00767
 22 O     0.06084    0.09931   -0.00027
 23 O    -0.00545    0.02504   -0.05749
 24 O     0.00001   -0.00415    1.20776
 25 Rh    0.00004   -0.01075   -0.93141
 26 Rh    0.00015    0.00003    1.08375
 27 O    -1.23258    0.01472   -0.63402
 28 O     1.23253    0.01475   -0.63399
 29 O     0.00006    0.00646   -0.64615
 30 O    -0.00031    0.00595    0.74259
 31 Rh    0.00026   -0.00409   -0.02846
 32 Rh    0.00042   -0.03103    0.28381
 33 O    -1.04526    0.00709    0.02637
 34 O     1.04530    0.00697    0.02658
 35 O    -0.00210   -0.02061   -0.39988
 36 O     0.00068   -0.01390    0.00811
 37 Rh    0.00500   -0.00080    0.00346
 38 Rh    0.00005    0.03673   -0.00185
 39 O    -0.00467   -0.02818    0.00648
 40 O     0.00521   -0.02876    0.00457
 41 O    -0.00349    0.07249   -0.01967
 42 O     0.00379    0.00970    0.00097
 43 Rh   -0.00377   -0.03192    0.05528
 44 Rh    0.03538   -0.55395    2.18485
 45 O     0.09638   -0.19463    0.00339
 46 O    -0.07909   -0.17465    0.02198
 47 O     0.00733    0.00367   -0.03283
 48 O    -0.00004    0.02513    1.18367
 49 Rh    0.00001    0.02053   -0.93669
 50 Rh    0.00007   -0.00017    1.09637
 51 O    -1.23221   -0.01484   -0.63341
 52 O     1.23219   -0.01487   -0.63338
 53 O     0.00000   -0.00156   -0.71627
 54 O    -0.00014    0.01392    0.67131
 55 Rh    0.00025   -0.00895   -0.03429
 56 Rh    0.00022    0.05763    0.39164
 57 O    -1.05826   -0.01276    0.03742
 58 O     1.05834   -0.01245    0.03773
 59 O    -0.00184    0.04125   -0.35564
 60 O     0.00023    0.02104   -0.02895
 61 Rh    0.00425   -0.00825    0.02264
 62 Rh    0.00108   -0.02855   -0.00453
 63 O    -0.00120    0.01771    0.01019
 64 O     0.00290    0.01947    0.00970
 65 O     0.00026    0.04237   -0.03496
 66 O     0.00640    0.00051   -0.01162
 67 Rh   -0.00079    0.06410    0.05753
 68 Rh    0.00533    0.02214    0.12006
 69 O    -0.07630   -0.07194    0.21688
 70 O     0.08018   -0.08598    0.20910
 71 O     0.00866    0.00094   -0.04249
 72 N     0.01216   -0.16542   -0.40318
 73 O    -0.01023    1.48984   -2.72161
 74 N    -0.06197   -0.49195    0.45602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO Rh            
          ORh   N     O           
        O   O     Rh              
         Rh   O     O             
          O Rh  Rh                
       Rh   O O   ORh   O         
        O Rh    O   O             
            O    Rh   O           
        Rh        O Rh            
          ORh  Rh   O O           
        O   O     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      3.239894    1.817401   23.269328    ( 0.0000,  0.0000,  0.0000)
  73 O      3.260499    4.566267   23.162476    ( 0.0000,  0.0000,  0.0000)
  74 N      3.259244    2.560324   24.083687    ( 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  16:19:52  -2.13   +inf  -460.631132    2      1      
iter:   2  16:23:25  -2.59  -2.62  -463.244019    3      1      
iter:   3  16:26:59  -2.73  -1.83  -461.656269    3      1      
iter:   4  16:30:32  -3.32  -2.01  -460.504025    3      1      
iter:   5  16:34:06  -3.75  -2.81  -460.471297    3      1      
iter:   6  16:37:39  -4.18  -3.10  -460.468852    3      1      
iter:   7  16:41:12  -4.54  -3.24  -460.464057    3      1      
iter:   8  16:44:45  -4.58  -3.44  -460.457980    2      1      
iter:   9  16:48:18  -5.08  -3.47  -460.459970    2      1      
iter:  10  16:51:51  -4.98  -3.57  -460.457793    2      1      
iter:  11  16:55:25  -4.74  -3.47  -460.457137    2      1      
iter:  12  16:58:58  -4.82  -3.68  -460.457794    3      1      
iter:  13  17:02:31  -5.31  -3.69  -460.459043    2      1      
iter:  14  17:06:05  -5.72  -3.72  -460.457748    2      1      
iter:  15  17:09:40  -5.87  -4.04  -460.457812    1      1      
iter:  16  17:13:15  -5.90  -4.29  -460.457816    2      1      
iter:  17  17:16:46  -6.39  -4.02  -460.457547    2      1      
iter:  18  17:20:14  -6.44  -4.23  -460.457507    2      1      
iter:  19  17:23:41  -6.32  -4.05  -460.459546    2      1      
iter:  20  17:27:09  -6.32  -3.65  -460.457739    2      1      
iter:  21  17:30:36  -6.58  -4.61  -460.457640    2      1      
iter:  22  17:34:04  -7.01  -4.63  -460.457855    2      1      
iter:  23  17:37:35  -7.38  -4.64  -460.457674    2      1      
iter:  24  17:41:06  -7.53  -4.88  -460.457755    2      1      

Converged after 24 iterations.

Dipole moment: (-56.672755, -38.474446, -0.248667) |e|*Ang

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

Kinetic:        +85.247200
Potential:     -245.404209
External:        +0.000000
XC:            -322.750456
Entropy (-ST):   -1.848527
Local:          +23.373974
--------------------------
Free energy:   -461.382018
Extrapolated:  -460.457755

Fermi level: -6.58409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.66051    0.15161
  0   331     -6.57529    0.10622
  0   332     -6.56685    0.10156
  0   333     -6.54194    0.08803

  1   330     -6.67012    0.31232
  1   331     -6.64378    0.28664
  1   332     -6.62929    0.27161
  1   333     -6.50767    0.14121


