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

User:   hao@node037.cluster
Date:   Wed Jan 12 13:36:01 2022
Arch:   x86_64
Pid:    63064
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Rh as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3224456.815751

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 91.82 MiB
  Calculator: 808.03 MiB
    Density: 21.36 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.62 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 782.73 MiB
      Arrays psit_nG: 626.85 MiB
      Eigensolver: 151.24 MiB
      Projections: 2.06 MiB
      Projectors: 2.58 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.319949    2.240548   23.607394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.418142    3.171088   24.225121    ( 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  13:41:07  +0.78   +inf  -575.665173    3      1      
iter:   2  13:45:04  -0.14  -1.03  -530.690486    37     1      
iter:   3  13:48:41  +0.23  -1.10  -820.518428    36     1      
iter:   4  13:52:15  -0.33  -0.92  -494.237173    35     1      
iter:   5  13:55:49  -0.71  -1.31  -459.496429    38     1      
iter:   6  13:59:23  -1.33  -1.45  -459.936548    3      1      
iter:   7  14:02:57  -1.66  -1.46  -463.614479    4      1      
iter:   8  14:06:31  -2.05  -1.43  -457.513971    3      1      
iter:   9  14:10:05  -2.05  -1.55  -459.984815    4      1      
iter:  10  14:13:39  -2.11  -1.49  -457.822115    37     1      
iter:  11  14:17:14  -2.30  -1.57  -456.945105    3      1      
iter:  12  14:20:48  -1.95  -1.63  -461.819563    36     1      
iter:  13  14:24:23  -1.87  -1.64  -458.422850    36     1      
iter:  14  14:27:59  -1.86  -1.73  -459.454825    36     1      
iter:  15  14:31:34  -2.05  -1.80  -460.772399    3      1      
iter:  16  14:35:10  -2.41  -1.72  -459.035907    3      1      
iter:  17  14:38:45  -2.40  -1.83  -456.497785    3      1      
iter:  18  14:42:21  -2.73  -2.23  -456.251122    3      1      
iter:  19  14:45:56  -2.86  -2.37  -456.265885    3      1      
iter:  20  14:49:32  -3.42  -2.44  -456.303296    3      1      
iter:  21  14:53:08  -3.61  -2.32  -456.278730    3      1      
iter:  22  14:56:43  -3.81  -2.34  -456.278626    3      1      
iter:  23  15:00:18  -3.29  -2.37  -456.202952    3      1      
iter:  24  15:03:53  -3.50  -2.73  -456.197175    3      1      
iter:  25  15:07:29  -3.66  -2.83  -456.193179    2      1      
iter:  26  15:11:04  -3.75  -2.91  -456.207622    2      1      
iter:  27  15:14:39  -4.04  -2.86  -456.196950    3      1      
iter:  28  15:18:14  -4.09  -2.83  -456.193514    3      1      
iter:  29  15:21:50  -4.34  -2.96  -456.188606    3      1      
iter:  30  15:25:25  -4.50  -3.05  -456.188843    2      1      
iter:  31  15:29:00  -4.60  -3.08  -456.187147    3      1      
iter:  32  15:32:35  -4.63  -3.16  -456.192506    3      1      
iter:  33  15:36:10  -4.65  -3.13  -456.187660    2      1      
iter:  34  15:39:46  -4.87  -2.98  -456.185762    2      1      
iter:  35  15:43:22  -4.83  -3.30  -456.188197    3      1      
iter:  36  15:46:58  -5.13  -3.16  -456.186835    3      1      
iter:  37  15:50:33  -5.47  -3.38  -456.187254    2      1      
iter:  38  15:54:09  -5.67  -3.41  -456.187716    2      1      
iter:  39  15:57:44  -5.27  -3.48  -456.184495    2      1      
iter:  40  16:01:20  -5.41  -3.43  -456.186259    2      1      
iter:  41  16:04:55  -6.58  -3.90  -456.185450    2      1      
iter:  42  16:08:31  -6.55  -4.25  -456.185194    2      1      
iter:  43  16:12:07  -6.91  -4.16  -456.185206    2      1      
iter:  44  16:15:43  -6.96  -4.34  -456.185226    2      1      
iter:  45  16:19:18  -6.99  -4.42  -456.185311    2      1      
iter:  46  16:22:54  -7.28  -4.57  -456.185303    2      1      
iter:  47  16:26:30  -7.33  -4.62  -456.185319    2      1      
iter:  48  16:30:05  -7.43  -4.74  -456.185366    2      1      

Converged after 48 iterations.

Dipole moment: (-59.386807, -37.824439, 0.149923) |e|*Ang

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

Kinetic:        +95.805843
Potential:     -252.869565
External:        +0.000000
XC:            -320.982867
Entropy (-ST):   -1.790863
Local:          +22.756655
--------------------------
Free energy:   -457.080797
Extrapolated:  -456.185366

Fermi level: -6.23831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.44104    0.19637
  0   328     -6.21672    0.09917
  0   329     -6.19627    0.08810
  0   330     -6.12426    0.05383

  1   327     -6.37268    0.35249
  1   328     -6.30165    0.29034
  1   329     -6.26658    0.25344
  1   330     -6.22195    0.20409



Forces in eV/Ang:
  0 O    -0.00016   -0.02270    1.18070
  1 Rh    0.00020   -0.00855   -0.94671
  2 Rh    0.00029   -0.00075    1.09782
  3 O    -1.20128   -0.00012   -0.63086
  4 O     1.20111   -0.00010   -0.63072
  5 O     0.00071   -0.01839   -0.66378
  6 O    -0.00042   -0.01633    0.66690
  7 Rh   -0.00018    0.00772   -0.04412
  8 Rh   -0.00044   -0.00264    0.34153
  9 O    -1.00591    0.00638    0.03810
 10 O     1.00723    0.00523    0.04160
 11 O    -0.00590   -0.03070   -0.27204
 12 O     0.00273   -0.01703   -0.00423
 13 Rh    0.00416   -0.12123   -0.00909
 14 Rh    0.00438    0.02233   -0.00318
 15 O     0.01311    0.00622    0.01424
 16 O    -0.01003    0.00554    0.00974
 17 O    -0.00785   -0.02112    0.14775
 18 O     0.00248    0.00123   -0.00194
 19 Rh   -0.00133   -0.00538    0.06719
 20 Rh    0.02075    0.04790   -0.79728
 21 O    -0.16280    0.25391    0.17583
 22 O     0.17533    0.25630    0.17518
 23 O    -0.00127   -0.00210   -0.05518
 24 O    -0.00048   -0.00411    1.19944
 25 Rh    0.00038    0.00987   -0.93366
 26 Rh    0.00021    0.00057    1.08553
 27 O    -1.23016    0.01431   -0.63447
 28 O     1.22988    0.01428   -0.63433
 29 O    -0.00114    0.01918   -0.69079
 30 O    -0.00022    0.00417    0.74862
 31 Rh   -0.00110   -0.00802   -0.02322
 32 Rh    0.00409   -0.06832    0.27596
 33 O    -1.04788    0.00535    0.02301
 34 O     1.04980    0.00757    0.02746
 35 O    -0.00476   -0.02148   -0.31869
 36 O     0.00338    0.00203   -0.04481
 37 Rh    0.00561    0.16264   -0.00768
 38 Rh    0.00459   -0.00096   -0.00510
 39 O     0.00333   -0.01314    0.00887
 40 O    -0.00442   -0.01262    0.01027
 41 O    -0.00403   -0.05672   -0.01627
 42 O     0.00983   -0.00502   -0.00358
 43 Rh    0.00475   -0.00802    0.03158
 44 Rh    0.00413    0.11556    0.00924
 45 O    -0.09072   -0.19695    0.00672
 46 O     0.12046   -0.21551    0.07512
 47 O     0.01273    0.02029   -0.01178
 48 O    -0.00015    0.02735    1.17672
 49 Rh    0.00072   -0.00230   -0.93464
 50 Rh    0.00027    0.00016    1.09765
 51 O    -1.23061   -0.01422   -0.63397
 52 O     1.23033   -0.01420   -0.63381
 53 O     0.00001    0.00179   -0.69929
 54 O    -0.00059    0.01311    0.66783
 55 Rh   -0.00005   -0.00123   -0.02544
 56 Rh    0.00114    0.06369    0.29371
 57 O    -1.05652   -0.01314    0.04033
 58 O     1.05885   -0.01415    0.04467
 59 O    -0.00594    0.05617   -0.29563
 60 O     0.00341    0.00119   -0.04926
 61 Rh    0.00132   -0.01488    0.01151
 62 Rh    0.00522   -0.02807   -0.01176
 63 O     0.00415    0.01179    0.00285
 64 O    -0.00354    0.01195    0.00490
 65 O    -0.00446    0.02900    0.01715
 66 O     0.00538    0.00612   -0.00005
 67 Rh    0.00526    0.01425    0.03761
 68 Rh   -0.00225   -0.02147    0.05208
 69 O    -0.00311   -0.01266    0.01502
 70 O     0.01269   -0.01447    0.01607
 71 O     0.00094   -0.02603   -0.03993
 72 N     0.19655    1.60073    1.04492
 73 N    -0.21412   -1.85557   -1.00227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.323043    2.263391   23.621290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.415550    3.144703   24.209414    ( 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  16:39:11  -1.92   +inf  -465.136767    34     1      
iter:   2  16:42:46  -0.73  -1.60  -686.754506    38     1      
iter:   3  16:46:20  -1.32  -1.00  -468.116734    36     1      
iter:   4  16:49:55  -1.91  -1.60  -456.994984    36     1      
iter:   5  16:53:31  -2.60  -2.26  -456.663550    3      1      
iter:   6  16:57:06  -2.87  -2.34  -456.399886    2      1      
iter:   7  17:00:40  -3.13  -2.55  -456.255525    3      1      
iter:   8  17:04:13  -3.19  -2.79  -456.201604    3      1      
iter:   9  17:07:48  -3.27  -2.75  -456.131520    3      1      
iter:  10  17:11:21  -3.22  -2.92  -456.085533    3      1      
iter:  11  17:14:55  -3.64  -3.14  -456.091796    3      1      
iter:  12  17:18:29  -3.97  -2.98  -456.073631    3      1      
iter:  13  17:22:02  -4.41  -3.23  -456.079358    3      1      
iter:  14  17:25:36  -4.72  -3.14  -456.073257    2      1      
iter:  15  17:29:09  -4.57  -3.50  -456.070849    2      1      
iter:  16  17:32:42  -4.64  -3.59  -456.070238    3      1      
iter:  17  17:36:15  -4.82  -3.61  -456.067768    3      1      
iter:  18  17:39:49  -5.14  -3.91  -456.068028    3      1      
iter:  19  17:43:22  -5.54  -3.86  -456.066553    2      1      
iter:  20  17:46:54  -5.50  -3.80  -456.068513    3      1      
iter:  21  17:50:27  -5.33  -3.62  -456.066242    3      1      
iter:  22  17:54:00  -5.77  -4.01  -456.066548    2      1      
iter:  23  17:57:32  -6.21  -4.17  -456.066218    2      1      
iter:  24  18:01:05  -6.88  -4.21  -456.066288    2      1      
iter:  25  18:04:37  -6.84  -4.20  -456.066197    2      1      
iter:  26  18:08:09  -7.14  -4.31  -456.066502    2      1      
iter:  27  18:11:42  -7.37  -4.46  -456.066220    2      1      
iter:  28  18:15:14  -6.99  -4.33  -456.066577    2      1      
iter:  29  18:18:47  -7.36  -4.62  -456.066543    2      1      
iter:  30  18:22:19  -7.12  -4.64  -456.066766    2      1      
iter:  31  18:25:51  -7.12  -4.46  -456.066505    1      1      
iter:  32  18:29:23  -7.14  -4.56  -456.066296    2      1      
iter:  33  18:32:55  -7.55  -4.73  -456.066524    2      1      

Converged after 33 iterations.

Dipole moment: (-59.386727, -37.832182, 0.155975) |e|*Ang

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

Kinetic:       +106.225174
Potential:     -261.197072
External:        +0.000000
XC:            -322.964606
Entropy (-ST):   -1.790017
Local:          +22.764989
--------------------------
Free energy:   -456.961532
Extrapolated:  -456.066524

Fermi level: -6.23317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43594    0.19637
  0   328     -6.21170    0.09923
  0   329     -6.19128    0.08817
  0   330     -6.11923    0.05387

  1   327     -6.36748    0.35244
  1   328     -6.29673    0.29055
  1   329     -6.26078    0.25270
  1   330     -6.21693    0.20422



Forces in eV/Ang:
  0 O    -0.00017   -0.02271    1.17999
  1 Rh    0.00021   -0.00852   -0.94670
  2 Rh    0.00029   -0.00080    1.09772
  3 O    -1.20264   -0.00011   -0.63162
  4 O     1.20246   -0.00009   -0.63148
  5 O     0.00072   -0.01848   -0.66310
  6 O    -0.00043   -0.01631    0.66542
  7 Rh   -0.00017    0.00766   -0.04579
  8 Rh   -0.00039   -0.00252    0.33978
  9 O    -1.00560    0.00635    0.03780
 10 O     1.00692    0.00519    0.04131
 11 O    -0.00589   -0.03074   -0.27287
 12 O     0.00252   -0.01701   -0.00424
 13 Rh    0.00382   -0.12208   -0.00638
 14 Rh    0.00442    0.02218   -0.00301
 15 O     0.01263    0.00632    0.01390
 16 O    -0.00952    0.00571    0.00942
 17 O    -0.00738   -0.02842    0.15882
 18 O     0.00243    0.00133   -0.00120
 19 Rh   -0.00093   -0.00770    0.06277
 20 Rh    0.02006    0.04502   -0.85519
 21 O    -0.16343    0.25467    0.17836
 22 O     0.17566    0.25665    0.17761
 23 O    -0.00152   -0.00102   -0.05032
 24 O    -0.00048   -0.00413    1.19874
 25 Rh    0.00039    0.00983   -0.93371
 26 Rh    0.00022    0.00058    1.08540
 27 O    -1.23150    0.01429   -0.63524
 28 O     1.23122    0.01427   -0.63510
 29 O    -0.00113    0.01941   -0.69015
 30 O    -0.00023    0.00410    0.74729
 31 Rh   -0.00110   -0.00796   -0.02503
 32 Rh    0.00412   -0.06887    0.27420
 33 O    -1.04757    0.00534    0.02273
 34 O     1.04949    0.00756    0.02720
 35 O    -0.00473   -0.02141   -0.31946
 36 O     0.00332    0.00077   -0.04475
 37 Rh    0.00536    0.16592   -0.00512
 38 Rh    0.00459   -0.00085   -0.00518
 39 O     0.00292   -0.01319    0.00870
 40 O    -0.00401   -0.01279    0.01012
 41 O    -0.00368   -0.05566   -0.01629
 42 O     0.00981   -0.00569   -0.00212
 43 Rh    0.00540   -0.00637    0.02100
 44 Rh    0.00343    0.12238   -0.00267
 45 O    -0.09615   -0.20285    0.01692
 46 O     0.12588   -0.22093    0.08441
 47 O     0.01325    0.01983   -0.00990
 48 O    -0.00014    0.02740    1.17595
 49 Rh    0.00071   -0.00235   -0.93462
 50 Rh    0.00027    0.00020    1.09753
 51 O    -1.23197   -0.01422   -0.63477
 52 O     1.23168   -0.01420   -0.63461
 53 O     0.00001    0.00180   -0.69867
 54 O    -0.00060    0.01315    0.66650
 55 Rh   -0.00005   -0.00117   -0.02702
 56 Rh    0.00117    0.06377    0.29205
 57 O    -1.05615   -0.01308    0.04006
 58 O     1.05848   -0.01408    0.04443
 59 O    -0.00592    0.05610   -0.29632
 60 O     0.00331    0.00179   -0.04900
 61 Rh    0.00136   -0.01449    0.01368
 62 Rh    0.00523   -0.02803   -0.01225
 63 O     0.00395    0.01172    0.00234
 64 O    -0.00332    0.01189    0.00435
 65 O    -0.00428    0.02891    0.01484
 66 O     0.00536    0.00633    0.00157
 67 Rh    0.00516    0.01501    0.03359
 68 Rh   -0.00242   -0.02105    0.04939
 69 O    -0.00262   -0.01152    0.01452
 70 O     0.01212   -0.01326    0.01570
 71 O     0.00092   -0.02590   -0.03945
 72 N    -0.59261   -5.66815   -3.81190
 73 N     0.57385    5.43616    3.91342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.321675    2.246462   23.609029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.417160    3.158563   24.221002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:48  -2.17   +inf  -458.897695    33     1      
iter:   2  18:45:20  -1.62  -1.93  -515.130170    3      1      
iter:   3  18:48:51  -1.86  -1.28  -457.299915    36     1      
iter:   4  18:52:23  -2.96  -2.10  -456.538644    3      1      
iter:   5  18:55:54  -3.27  -2.41  -456.322607    3      1      
iter:   6  18:59:25  -3.72  -2.62  -456.374101    2      1      
iter:   7  19:02:56  -4.08  -2.46  -456.324180    3      1      
iter:   8  19:06:28  -4.09  -2.58  -456.255152    3      1      
iter:   9  19:09:59  -3.92  -2.94  -456.236774    3      1      
iter:  10  19:13:31  -3.61  -3.06  -456.237647    3      1      
iter:  11  19:17:01  -3.66  -2.85  -456.219669    3      1      
iter:  12  19:20:32  -4.19  -3.07  -456.207237    2      1      
iter:  13  19:24:04  -4.24  -3.07  -456.208188    3      1      
iter:  14  19:27:35  -4.78  -3.31  -456.203453    2      1      
iter:  15  19:31:06  -4.77  -3.55  -456.203927    3      1      
iter:  16  19:34:37  -4.77  -3.67  -456.202217    2      1      
iter:  17  19:38:09  -5.15  -3.69  -456.202109    2      1      
iter:  18  19:41:39  -5.55  -3.88  -456.202436    2      1      
iter:  19  19:45:10  -5.84  -3.94  -456.201916    2      1      
iter:  20  19:48:42  -6.13  -4.03  -456.202323    2      1      
iter:  21  19:52:13  -6.34  -4.25  -456.202169    2      1      
iter:  22  19:55:44  -6.58  -4.29  -456.202511    2      1      
iter:  23  19:59:15  -7.16  -4.28  -456.202269    2      1      
iter:  24  20:02:47  -7.01  -4.40  -456.202407    2      1      
iter:  25  20:06:18  -7.05  -4.58  -456.202169    2      1      
iter:  26  20:09:49  -7.09  -4.48  -456.202387    2      1      
iter:  27  20:13:20  -6.99  -4.63  -456.202282    2      1      
iter:  28  20:16:52  -7.30  -4.97  -456.202444    2      1      
iter:  29  20:20:23  -7.92  -4.78  -456.202334    2      1      

Converged after 29 iterations.

Dipole moment: (-59.386625, -37.828231, 0.152958) |e|*Ang

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

Kinetic:        +99.001239
Potential:     -255.466929
External:        +0.000000
XC:            -321.595132
Entropy (-ST):   -1.790502
Local:          +22.753739
--------------------------
Free energy:   -457.097585
Extrapolated:  -456.202334

Fermi level: -6.23537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43820    0.19639
  0   328     -6.21388    0.09922
  0   329     -6.19346    0.08816
  0   330     -6.12132    0.05383

  1   327     -6.36978    0.35252
  1   328     -6.29871    0.29034
  1   329     -6.26322    0.25297
  1   330     -6.21900    0.20408



Forces in eV/Ang:
  0 O    -0.00017   -0.02268    1.17900
  1 Rh    0.00020   -0.00853   -0.94559
  2 Rh    0.00029   -0.00080    1.09910
  3 O    -1.20190   -0.00009   -0.63223
  4 O     1.20172   -0.00007   -0.63209
  5 O     0.00071   -0.01844   -0.66316
  6 O    -0.00043   -0.01632    0.66804
  7 Rh   -0.00018    0.00773   -0.04387
  8 Rh   -0.00041   -0.00261    0.34182
  9 O    -1.00548    0.00641    0.03853
 10 O     1.00680    0.00526    0.04203
 11 O    -0.00589   -0.03067   -0.27168
 12 O     0.00265   -0.01700   -0.00445
 13 Rh    0.00396   -0.12124   -0.00751
 14 Rh    0.00438    0.02228   -0.00304
 15 O     0.01281    0.00619    0.01426
 16 O    -0.00971    0.00555    0.00987
 17 O    -0.00779   -0.02470    0.15145
 18 O     0.00241    0.00115   -0.00077
 19 Rh   -0.00120   -0.00646    0.06600
 20 Rh    0.02131    0.04951   -0.80973
 21 O    -0.16390    0.25274    0.17625
 22 O     0.17630    0.25504    0.17582
 23 O    -0.00097   -0.00256   -0.05621
 24 O    -0.00048   -0.00413    1.19775
 25 Rh    0.00038    0.00985   -0.93258
 26 Rh    0.00021    0.00056    1.08680
 27 O    -1.23077    0.01427   -0.63586
 28 O     1.23049    0.01424   -0.63571
 29 O    -0.00114    0.01926   -0.69018
 30 O    -0.00023    0.00411    0.74983
 31 Rh   -0.00109   -0.00802   -0.02299
 32 Rh    0.00411   -0.06856    0.27621
 33 O    -1.04743    0.00532    0.02344
 34 O     1.04935    0.00755    0.02790
 35 O    -0.00474   -0.02150   -0.31836
 36 O     0.00340    0.00139   -0.04480
 37 Rh    0.00546    0.16376   -0.00619
 38 Rh    0.00455   -0.00095   -0.00496
 39 O     0.00301   -0.01309    0.00885
 40 O    -0.00410   -0.01262    0.01035
 41 O    -0.00409   -0.05576   -0.01656
 42 O     0.00980   -0.00510   -0.00217
 43 Rh    0.00503   -0.00744    0.02693
 44 Rh    0.00382    0.11785    0.00346
 45 O    -0.09258   -0.19716    0.00670
 46 O     0.12240   -0.21583    0.07550
 47 O     0.01301    0.02086   -0.01301
 48 O    -0.00014    0.02736    1.17499
 49 Rh    0.00071   -0.00232   -0.93353
 50 Rh    0.00027    0.00021    1.09892
 51 O    -1.23122   -0.01422   -0.63537
 52 O     1.23094   -0.01420   -0.63521
 53 O     0.00000    0.00181   -0.69870
 54 O    -0.00060    0.01314    0.66902
 55 Rh   -0.00005   -0.00123   -0.02520
 56 Rh    0.00116    0.06374    0.29400
 57 O    -1.05608   -0.01314    0.04079
 58 O     1.05840   -0.01414    0.04516
 59 O    -0.00592    0.05614   -0.29533
 60 O     0.00338    0.00142   -0.04923
 61 Rh    0.00136   -0.01476    0.01312
 62 Rh    0.00520   -0.02804   -0.01156
 63 O     0.00400    0.01178    0.00299
 64 O    -0.00340    0.01192    0.00517
 65 O    -0.00446    0.02854    0.01593
 66 O     0.00536    0.00613    0.00125
 67 Rh    0.00523    0.01476    0.03677
 68 Rh   -0.00230   -0.02105    0.04866
 69 O    -0.00483   -0.01213    0.01559
 70 O     0.01436   -0.01393    0.01676
 71 O     0.00092   -0.02604   -0.04036
 72 N    -0.00854   -0.41960   -0.28227
 73 N     0.01024    0.13512    0.37035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.322640    2.241579   23.602933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.417947    3.156920   24.222829    ( 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  20:28:24  -3.52   +inf  -456.380242    3      1      
iter:   2  20:31:56  -2.72  -2.50  -462.343028    3      1      
iter:   3  20:35:28  -3.01  -1.66  -456.217753    3      1      
iter:   4  20:38:59  -4.04  -3.15  -456.212706    3      1      
iter:   5  20:42:30  -4.59  -3.26  -456.206655    3      1      
iter:   6  20:46:02  -5.11  -3.77  -456.204785    3      1      
iter:   7  20:49:33  -5.17  -3.50  -456.203556    3      1      
iter:   8  20:53:05  -4.98  -3.65  -456.203439    3      1      
iter:   9  20:56:37  -4.95  -4.05  -456.203117    2      1      
iter:  10  21:00:08  -5.27  -4.11  -456.203619    2      1      
iter:  11  21:03:40  -5.95  -4.20  -456.203446    2      1      
iter:  12  21:07:12  -6.22  -4.33  -456.203672    2      1      
iter:  13  21:10:43  -6.70  -4.33  -456.203742    2      1      
iter:  14  21:14:14  -6.54  -4.20  -456.203042    2      1      
iter:  15  21:17:46  -6.55  -3.98  -456.203336    2      1      
iter:  16  21:21:18  -6.80  -4.24  -456.203283    2      1      
iter:  17  21:24:50  -6.91  -4.31  -456.203297    2      1      
iter:  18  21:28:22  -7.35  -4.41  -456.203514    2      1      
iter:  19  21:31:53  -7.10  -4.50  -456.203571    2      1      
iter:  20  21:35:24  -7.54  -4.63  -456.203423    2      1      

Converged after 20 iterations.

Dipole moment: (-59.386621, -37.828913, 0.154134) |e|*Ang

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

Kinetic:        +98.031534
Potential:     -254.707184
External:        +0.000000
XC:            -321.383920
Entropy (-ST):   -1.790486
Local:          +22.751390
--------------------------
Free energy:   -457.098666
Extrapolated:  -456.203423

Fermi level: -6.23401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43677    0.19637
  0   328     -6.21256    0.09924
  0   329     -6.19211    0.08816
  0   330     -6.12004    0.05386

  1   327     -6.36849    0.35256
  1   328     -6.29743    0.29041
  1   329     -6.26182    0.25291
  1   330     -6.21773    0.20417



Forces in eV/Ang:
  0 O    -0.00017   -0.02266    1.18076
  1 Rh    0.00020   -0.00848   -0.94560
  2 Rh    0.00029   -0.00074    1.09967
  3 O    -1.20316   -0.00012   -0.63076
  4 O     1.20299   -0.00010   -0.63062
  5 O     0.00070   -0.01846   -0.66319
  6 O    -0.00043   -0.01636    0.66504
  7 Rh   -0.00018    0.00778   -0.04423
  8 Rh   -0.00041   -0.00253    0.34142
  9 O    -1.00604    0.00634    0.03839
 10 O     1.00736    0.00519    0.04190
 11 O    -0.00589   -0.03073   -0.27254
 12 O     0.00268   -0.01713   -0.00342
 13 Rh    0.00390   -0.12075   -0.00595
 14 Rh    0.00439    0.02245   -0.00150
 15 O     0.01308    0.00618    0.01469
 16 O    -0.00999    0.00554    0.01030
 17 O    -0.00760   -0.02446    0.15425
 18 O     0.00258    0.00154   -0.00282
 19 Rh   -0.00124   -0.00602    0.06472
 20 Rh    0.02247    0.05237   -0.79819
 21 O    -0.16222    0.25136    0.17351
 22 O     0.17459    0.25379    0.17336
 23 O    -0.00109   -0.00269   -0.05805
 24 O    -0.00047   -0.00414    1.19953
 25 Rh    0.00038    0.00987   -0.93261
 26 Rh    0.00021    0.00053    1.08737
 27 O    -1.23206    0.01427   -0.63436
 28 O     1.23178    0.01424   -0.63422
 29 O    -0.00115    0.01925   -0.69027
 30 O    -0.00022    0.00416    0.74677
 31 Rh   -0.00109   -0.00797   -0.02341
 32 Rh    0.00412   -0.06855    0.27580
 33 O    -1.04801    0.00532    0.02327
 34 O     1.04993    0.00754    0.02773
 35 O    -0.00474   -0.02142   -0.31920
 36 O     0.00336    0.00153   -0.04386
 37 Rh    0.00540    0.16334   -0.00428
 38 Rh    0.00455   -0.00119   -0.00366
 39 O     0.00323   -0.01309    0.00955
 40 O    -0.00433   -0.01261    0.01106
 41 O    -0.00360   -0.05641   -0.01303
 42 O     0.00999   -0.00547   -0.00428
 43 Rh    0.00493   -0.00813    0.02661
 44 Rh    0.00376    0.11582    0.00462
 45 O    -0.08976   -0.19475    0.00319
 46 O     0.11981   -0.21389    0.07247
 47 O     0.01266    0.02116   -0.01576
 48 O    -0.00014    0.02736    1.17672
 49 Rh    0.00071   -0.00239   -0.93355
 50 Rh    0.00027    0.00018    1.09952
 51 O    -1.23250   -0.01418   -0.63387
 52 O     1.23222   -0.01416   -0.63371
 53 O    -0.00001    0.00185   -0.69874
 54 O    -0.00059    0.01316    0.66608
 55 Rh   -0.00005   -0.00133   -0.02555
 56 Rh    0.00117    0.06367    0.29361
 57 O    -1.05666   -0.01307    0.04070
 58 O     1.05899   -0.01407    0.04507
 59 O    -0.00592    0.05614   -0.29612
 60 O     0.00338    0.00136   -0.04828
 61 Rh    0.00137   -0.01488    0.01407
 62 Rh    0.00520   -0.02800   -0.01046
 63 O     0.00424    0.01182    0.00334
 64 O    -0.00365    0.01196    0.00552
 65 O    -0.00429    0.02893    0.01916
 66 O     0.00549    0.00613   -0.00072
 67 Rh    0.00530    0.01497    0.03566
 68 Rh   -0.00233   -0.02006    0.04833
 69 O    -0.00388   -0.01194    0.01611
 70 O     0.01342   -0.01374    0.01725
 71 O     0.00089   -0.02616   -0.04448
 72 N     0.07814    0.34925    0.21002
 73 N    -0.08180   -0.67299   -0.17770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.323664    2.237582   23.597474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.418479    3.154053   24.224135    ( 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  21:43:23  -3.63   +inf  -456.418041    3      1      
iter:   2  21:46:55  -2.63  -2.44  -463.880262    3      1      
iter:   3  21:50:26  -2.90  -1.62  -456.220245    3      1      
iter:   4  21:53:58  -3.90  -3.04  -456.212675    3      1      
iter:   5  21:57:29  -4.48  -3.19  -456.204281    3      1      
iter:   6  22:01:00  -5.07  -3.79  -456.202373    2      1      
iter:   7  22:04:32  -5.38  -3.61  -456.201762    2      1      
iter:   8  22:08:03  -5.37  -3.75  -456.201164    3      1      
iter:   9  22:11:34  -5.28  -4.04  -456.201098    2      1      
iter:  10  22:15:05  -5.48  -4.23  -456.201329    2      1      
iter:  11  22:18:36  -6.20  -4.22  -456.200903    2      1      
iter:  12  22:22:07  -6.32  -4.18  -456.201595    2      1      
iter:  13  22:25:38  -6.94  -4.33  -456.201367    2      1      
iter:  14  22:29:09  -6.67  -4.57  -456.201157    2      1      
iter:  15  22:32:40  -6.51  -4.26  -456.201074    2      1      
iter:  16  22:36:11  -6.82  -4.38  -456.201182    2      1      
iter:  17  22:39:41  -7.03  -4.52  -456.201289    2      1      
iter:  18  22:43:11  -7.50  -5.07  -456.201367    2      1      

Converged after 18 iterations.

Dipole moment: (-59.386170, -37.828928, 0.153713) |e|*Ang

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

Kinetic:        +97.167146
Potential:     -253.997276
External:        +0.000000
XC:            -321.227276
Entropy (-ST):   -1.790053
Local:          +22.751065
--------------------------
Free energy:   -457.096394
Extrapolated:  -456.201367

Fermi level: -6.23477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43764    0.19640
  0   328     -6.21336    0.09926
  0   329     -6.19283    0.08815
  0   330     -6.12082    0.05387

  1   327     -6.36922    0.35255
  1   328     -6.29819    0.29042
  1   329     -6.26246    0.25280
  1   330     -6.21849    0.20418



Forces in eV/Ang:
  0 O    -0.00017   -0.02266    1.17977
  1 Rh    0.00021   -0.00856   -0.94617
  2 Rh    0.00029   -0.00075    1.09954
  3 O    -1.20288   -0.00010   -0.63143
  4 O     1.20271   -0.00008   -0.63129
  5 O     0.00071   -0.01840   -0.66324
  6 O    -0.00043   -0.01631    0.66675
  7 Rh   -0.00018    0.00771   -0.04449
  8 Rh   -0.00041   -0.00252    0.34096
  9 O    -1.00569    0.00639    0.03833
 10 O     1.00702    0.00523    0.04184
 11 O    -0.00589   -0.03065   -0.27211
 12 O     0.00264   -0.01702   -0.00420
 13 Rh    0.00383   -0.12029   -0.00722
 14 Rh    0.00439    0.02245   -0.00253
 15 O     0.01298    0.00616    0.01425
 16 O    -0.00989    0.00553    0.00984
 17 O    -0.00779   -0.02505    0.15233
 18 O     0.00248    0.00159   -0.00199
 19 Rh   -0.00136   -0.00546    0.06445
 20 Rh    0.02361    0.05637   -0.78554
 21 O    -0.16142    0.25015    0.17232
 22 O     0.17387    0.25266    0.17237
 23 O    -0.00103   -0.00205   -0.05197
 24 O    -0.00047   -0.00413    1.19857
 25 Rh    0.00039    0.00993   -0.93312
 26 Rh    0.00021    0.00057    1.08729
 27 O    -1.23176    0.01430   -0.63504
 28 O     1.23148    0.01427   -0.63490
 29 O    -0.00115    0.01922   -0.69024
 30 O    -0.00023    0.00415    0.74851
 31 Rh   -0.00109   -0.00790   -0.02362
 32 Rh    0.00412   -0.06848    0.27530
 33 O    -1.04765    0.00535    0.02323
 34 O     1.04957    0.00758    0.02769
 35 O    -0.00474   -0.02145   -0.31879
 36 O     0.00338    0.00128   -0.04396
 37 Rh    0.00534    0.16304   -0.00557
 38 Rh    0.00455   -0.00112   -0.00478
 39 O     0.00310   -0.01298    0.00903
 40 O    -0.00420   -0.01252    0.01052
 41 O    -0.00389   -0.05602   -0.01593
 42 O     0.00990   -0.00532   -0.00356
 43 Rh    0.00485   -0.00866    0.02795
 44 Rh    0.00377    0.11441    0.00580
 45 O    -0.08862   -0.19208    0.00160
 46 O     0.11901   -0.21164    0.07184
 47 O     0.01261    0.02009   -0.00999
 48 O    -0.00014    0.02735    1.17578
 49 Rh    0.00071   -0.00237   -0.93410
 50 Rh    0.00027    0.00016    1.09938
 51 O    -1.23221   -0.01423   -0.63453
 52 O     1.23192   -0.01421   -0.63437
 53 O    -0.00000    0.00181   -0.69878
 54 O    -0.00059    0.01310    0.66773
 55 Rh   -0.00005   -0.00133   -0.02583
 56 Rh    0.00117    0.06359    0.29315
 57 O    -1.05634   -0.01315    0.04065
 58 O     1.05866   -0.01415    0.04501
 59 O    -0.00592    0.05609   -0.29572
 60 O     0.00337    0.00136   -0.04859
 61 Rh    0.00139   -0.01494    0.01278
 62 Rh    0.00520   -0.02806   -0.01155
 63 O     0.00412    0.01175    0.00296
 64 O    -0.00354    0.01189    0.00511
 65 O    -0.00436    0.02859    0.01647
 66 O     0.00542    0.00597    0.00007
 67 Rh    0.00529    0.01481    0.03432
 68 Rh   -0.00231   -0.01984    0.04739
 69 O    -0.00383   -0.01222    0.01460
 70 O     0.01336   -0.01402    0.01567
 71 O     0.00088   -0.02581   -0.03919
 72 N     0.13238    0.86427    0.58103
 73 N    -0.14158   -1.18109   -0.53983

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.324752    2.234366   23.592785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.418835    3.150280   24.224929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:01:17  -3.89   +inf  -456.204952    3      1      
iter:   2  23:04:47  -4.48  -3.45  -456.201864    3      1      
iter:   3  23:08:19  -4.73  -3.04  -456.211252    3      1      
iter:   4  23:11:50  -5.16  -3.10  -456.199888    2      1      
iter:   5  23:15:20  -5.63  -4.09  -456.199264    2      1      
iter:   6  23:18:51  -5.60  -4.09  -456.198807    3      1      
iter:   7  23:22:23  -5.50  -4.04  -456.198728    2      1      
iter:   8  23:25:53  -5.81  -3.98  -456.199423    2      1      
iter:   9  23:29:24  -6.27  -4.45  -456.199600    2      1      
iter:  10  23:32:55  -6.92  -4.47  -456.199328    2      1      
iter:  11  23:36:26  -6.87  -4.40  -456.199595    2      1      
iter:  12  23:39:58  -6.82  -4.58  -456.199679    2      1      
iter:  13  23:43:28  -7.24  -4.59  -456.199531    2      1      
iter:  14  23:46:58  -7.39  -4.69  -456.199607    2      1      
iter:  15  23:50:29  -7.35  -4.77  -456.199592    2      1      
iter:  16  23:54:00  -7.43  -4.79  -456.199349    2      1      

Converged after 16 iterations.

Dipole moment: (-59.386045, -37.829301, 0.152172) |e|*Ang

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

Kinetic:        +96.678661
Potential:     -253.592077
External:        +0.000000
XC:            -321.141530
Entropy (-ST):   -1.790217
Local:          +22.750706
--------------------------
Free energy:   -457.094457
Extrapolated:  -456.199349

Fermi level: -6.23508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43814    0.19644
  0   328     -6.21375    0.09930
  0   329     -6.19330    0.08823
  0   330     -6.12106    0.05384

  1   327     -6.36967    0.35265
  1   328     -6.29834    0.29026
  1   329     -6.26248    0.25247
  1   330     -6.21872    0.20408



Forces in eV/Ang:
  0 O    -0.00017   -0.02270    1.17965
  1 Rh    0.00020   -0.00856   -0.94340
  2 Rh    0.00029   -0.00083    1.10164
  3 O    -1.20311   -0.00010   -0.63163
  4 O     1.20293   -0.00008   -0.63149
  5 O     0.00069   -0.01846   -0.66408
  6 O    -0.00043   -0.01635    0.66963
  7 Rh   -0.00017    0.00772   -0.04212
  8 Rh   -0.00038   -0.00266    0.34330
  9 O    -1.00597    0.00640    0.03901
 10 O     1.00730    0.00524    0.04252
 11 O    -0.00588   -0.03070   -0.27105
 12 O     0.00276   -0.01700   -0.00316
 13 Rh    0.00369   -0.11985   -0.00571
 14 Rh    0.00438    0.02229   -0.00074
 15 O     0.01312    0.00611    0.01494
 16 O    -0.01002    0.00549    0.01061
 17 O    -0.00798   -0.02595    0.15352
 18 O     0.00248    0.00135   -0.00271
 19 Rh   -0.00142   -0.00481    0.07054
 20 Rh    0.02458    0.06024   -0.76979
 21 O    -0.16100    0.24875    0.17377
 22 O     0.17350    0.25134    0.17419
 23 O    -0.00086   -0.00131   -0.04796
 24 O    -0.00047   -0.00414    1.19840
 25 Rh    0.00038    0.00982   -0.93037
 26 Rh    0.00021    0.00057    1.08933
 27 O    -1.23199    0.01425   -0.63528
 28 O     1.23171    0.01423   -0.63514
 29 O    -0.00117    0.01920   -0.69115
 30 O    -0.00022    0.00413    0.75141
 31 Rh   -0.00109   -0.00806   -0.02124
 32 Rh    0.00414   -0.06846    0.27757
 33 O    -1.04794    0.00530    0.02389
 34 O     1.04986    0.00753    0.02836
 35 O    -0.00474   -0.02144   -0.31774
 36 O     0.00347    0.00116   -0.04292
 37 Rh    0.00519    0.16260   -0.00416
 38 Rh    0.00454   -0.00113   -0.00288
 39 O     0.00324   -0.01296    0.00964
 40 O    -0.00433   -0.01252    0.01118
 41 O    -0.00409   -0.05560   -0.01332
 42 O     0.00995   -0.00485   -0.00438
 43 Rh    0.00485   -0.00933    0.03571
 44 Rh    0.00366    0.11260    0.01295
 45 O    -0.08844   -0.18955    0.00338
 46 O     0.11915   -0.20958    0.07456
 47 O     0.01250    0.01908   -0.00622
 48 O    -0.00014    0.02738    1.17567
 49 Rh    0.00071   -0.00226   -0.93135
 50 Rh    0.00027    0.00024    1.10148
 51 O    -1.23243   -0.01419   -0.63475
 52 O     1.23215   -0.01417   -0.63459
 53 O    -0.00003    0.00189   -0.69970
 54 O    -0.00059    0.01316    0.67058
 55 Rh   -0.00004   -0.00119   -0.02347
 56 Rh    0.00119    0.06369    0.29547
 57 O    -1.05663   -0.01311    0.04133
 58 O     1.05895   -0.01411    0.04570
 59 O    -0.00591    0.05613   -0.29471
 60 O     0.00349    0.00125   -0.04765
 61 Rh    0.00135   -0.01478    0.01439
 62 Rh    0.00518   -0.02791   -0.00956
 63 O     0.00428    0.01179    0.00383
 64 O    -0.00369    0.01194    0.00608
 65 O    -0.00448    0.02840    0.01911
 66 O     0.00546    0.00577   -0.00076
 67 Rh    0.00530    0.01474    0.04019
 68 Rh   -0.00230   -0.01910    0.05228
 69 O    -0.00466   -0.01244    0.01772
 70 O     0.01422   -0.01421    0.01881
 71 O     0.00086   -0.02558   -0.03585
 72 N     0.14803    1.13801    0.81315
 73 N    -0.17673   -1.43293   -0.73896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.325764    2.231369   23.588704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.419171    3.146438   24.225307    ( 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  00:15:38  -3.71   +inf  -456.602563    2      1      
iter:   2  00:19:10  -2.28  -2.27  -472.489660    4      1      
iter:   3  00:22:41  -2.60  -1.49  -456.299435    3      1      
iter:   4  00:26:12  -3.27  -2.62  -456.217520    3      1      
iter:   5  00:29:42  -4.23  -3.10  -456.204262    3      1      
iter:   6  00:33:14  -4.54  -3.33  -456.199082    3      1      
iter:   7  00:36:45  -4.92  -3.58  -456.198892    2      1      
iter:   8  00:40:16  -5.44  -3.96  -456.197595    2      1      
iter:   9  00:43:47  -5.87  -3.68  -456.198385    2      1      
iter:  10  00:47:18  -5.86  -3.96  -456.197963    2      1      
iter:  11  00:50:49  -6.45  -4.17  -456.197766    2      1      
iter:  12  00:54:20  -6.26  -4.04  -456.198073    2      1      
iter:  13  00:57:52  -6.25  -4.26  -456.198053    2      1      
iter:  14  01:01:23  -6.93  -4.45  -456.197705    2      1      
iter:  15  01:04:54  -7.03  -4.53  -456.197898    2      1      
iter:  16  01:08:25  -7.44  -4.72  -456.197861    2      1      

Converged after 16 iterations.

Dipole moment: (-59.385873, -37.830626, 0.155052) |e|*Ang

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

Kinetic:        +96.342368
Potential:     -253.311724
External:        +0.000000
XC:            -321.080883
Entropy (-ST):   -1.789699
Local:          +22.747227
--------------------------
Free energy:   -457.092711
Extrapolated:  -456.197861

Fermi level: -6.23381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43675    0.19641
  0   328     -6.21250    0.09932
  0   329     -6.19189    0.08816
  0   330     -6.11997    0.05392

  1   327     -6.36833    0.35260
  1   328     -6.29732    0.29051
  1   329     -6.26127    0.25254
  1   330     -6.21764    0.20430



Forces in eV/Ang:
  0 O    -0.00017   -0.02276    1.17975
  1 Rh    0.00021   -0.00845   -0.94619
  2 Rh    0.00029   -0.00092    1.09664
  3 O    -1.20209   -0.00007   -0.63187
  4 O     1.20192   -0.00005   -0.63173
  5 O     0.00071   -0.01850   -0.66401
  6 O    -0.00044   -0.01641    0.66713
  7 Rh   -0.00017    0.00786   -0.04678
  8 Rh   -0.00040   -0.00278    0.33987
  9 O    -1.00527    0.00644    0.03776
 10 O     1.00659    0.00528    0.04128
 11 O    -0.00590   -0.03079   -0.27327
 12 O     0.00261   -0.01707   -0.00463
 13 Rh    0.00363   -0.11940   -0.00747
 14 Rh    0.00439    0.02205   -0.00278
 15 O     0.01265    0.00618    0.01412
 16 O    -0.00955    0.00558    0.00971
 17 O    -0.00803   -0.02639    0.15163
 18 O     0.00240    0.00123   -0.00090
 19 Rh   -0.00140   -0.00430    0.06756
 20 Rh    0.02553    0.06023   -0.76537
 21 O    -0.16098    0.24813    0.17203
 22 O     0.17348    0.25084    0.17273
 23 O    -0.00053   -0.00121   -0.04646
 24 O    -0.00048   -0.00419    1.19837
 25 Rh    0.00039    0.00962   -0.93318
 26 Rh    0.00021    0.00048    1.08421
 27 O    -1.23096    0.01420   -0.63556
 28 O     1.23068    0.01417   -0.63542
 29 O    -0.00115    0.01917   -0.69096
 30 O    -0.00023    0.00410    0.74904
 31 Rh   -0.00109   -0.00831   -0.02595
 32 Rh    0.00413   -0.06859    0.27410
 33 O    -1.04722    0.00522    0.02266
 34 O     1.04915    0.00745    0.02713
 35 O    -0.00473   -0.02150   -0.31993
 36 O     0.00339    0.00084   -0.04394
 37 Rh    0.00515    0.16219   -0.00601
 38 Rh    0.00456   -0.00110   -0.00505
 39 O     0.00280   -0.01309    0.00878
 40 O    -0.00389   -0.01267    0.01024
 41 O    -0.00393   -0.05539   -0.01733
 42 O     0.00984   -0.00463   -0.00258
 43 Rh    0.00500   -0.00987    0.03254
 44 Rh    0.00352    0.11328    0.00950
 45 O    -0.08808   -0.18804    0.00090
 46 O     0.11902   -0.20848    0.07334
 47 O     0.01258    0.01872   -0.00459
 48 O    -0.00015    0.02749    1.17572
 49 Rh    0.00071   -0.00217   -0.93416
 50 Rh    0.00027    0.00042    1.09643
 51 O    -1.23140   -0.01416   -0.63509
 52 O     1.23112   -0.01415   -0.63492
 53 O    -0.00000    0.00196   -0.69958
 54 O    -0.00060    0.01325    0.66817
 55 Rh   -0.00004   -0.00106   -0.02817
 56 Rh    0.00118    0.06394    0.29205
 57 O    -1.05594   -0.01306    0.04009
 58 O     1.05825   -0.01407    0.04446
 59 O    -0.00592    0.05627   -0.29691
 60 O     0.00338    0.00156   -0.04882
 61 Rh    0.00139   -0.01469    0.01240
 62 Rh    0.00519   -0.02771   -0.01174
 63 O     0.00382    0.01185    0.00305
 64 O    -0.00322    0.01201    0.00515
 65 O    -0.00437    0.02826    0.01567
 66 O     0.00541    0.00570    0.00093
 67 Rh    0.00534    0.01474    0.03675
 68 Rh   -0.00233   -0.01888    0.05045
 69 O    -0.00504   -0.01259    0.01606
 70 O     0.01455   -0.01435    0.01712
 71 O     0.00089   -0.02540   -0.03416
 72 N     0.16266    1.31113    0.94245
 73 N    -0.18884   -1.56120   -0.83791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.326787    2.228599   23.584802    ( 0.0000,  0.0000,  0.0000)
  73 N      3.419589    3.142742   24.225648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:29  -4.02   +inf  -456.201740    3      1      
iter:   2  01:26:56  -4.31  -3.29  -456.260950    3      1      
iter:   3  01:30:23  -4.40  -2.68  -456.197414    3      1      
iter:   4  01:33:50  -4.89  -3.08  -456.196774    3      1      
iter:   5  01:37:17  -5.64  -4.04  -456.195842    2      1      
iter:   6  01:40:44  -5.73  -4.27  -456.195507    2      1      
iter:   7  01:44:11  -5.80  -4.15  -456.195681    2      1      
iter:   8  01:47:38  -6.23  -4.34  -456.195772    2      1      
iter:   9  01:51:06  -6.72  -4.17  -456.195922    2      1      
iter:  10  01:54:33  -6.99  -4.63  -456.196031    2      1      
iter:  11  01:58:00  -7.28  -4.83  -456.195888    2      1      
iter:  12  02:01:27  -7.17  -4.62  -456.196226    2      1      
iter:  13  02:04:54  -7.75  -4.62  -456.196100    2      1      

Converged after 13 iterations.

Dipole moment: (-59.385704, -37.831599, 0.156015) |e|*Ang

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

Kinetic:        +96.089735
Potential:     -253.101840
External:        +0.000000
XC:            -321.036094
Entropy (-ST):   -1.789439
Local:          +22.746820
--------------------------
Free energy:   -457.090819
Extrapolated:  -456.196100

Fermi level: -6.23306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43605    0.19642
  0   328     -6.21178    0.09934
  0   329     -6.19114    0.08816
  0   330     -6.11922    0.05392

  1   327     -6.36758    0.35260
  1   328     -6.29657    0.29051
  1   329     -6.26040    0.25241
  1   330     -6.21688    0.20428



Forces in eV/Ang:
  0 O    -0.00017   -0.02264    1.17940
  1 Rh    0.00021   -0.00860   -0.94686
  2 Rh    0.00029   -0.00072    1.09851
  3 O    -1.20264   -0.00013   -0.63178
  4 O     1.20247   -0.00010   -0.63164
  5 O     0.00071   -0.01839   -0.66287
  6 O    -0.00043   -0.01625    0.66682
  7 Rh   -0.00017    0.00766   -0.04471
  8 Rh   -0.00039   -0.00246    0.34048
  9 O    -1.00565    0.00637    0.03803
 10 O     1.00698    0.00521    0.04154
 11 O    -0.00590   -0.03059   -0.27236
 12 O     0.00263   -0.01697   -0.00387
 13 Rh    0.00357   -0.11920   -0.00761
 14 Rh    0.00439    0.02238   -0.00279
 15 O     0.01279    0.00606    0.01389
 16 O    -0.00969    0.00546    0.00949
 17 O    -0.00809   -0.02677    0.15227
 18 O     0.00241    0.00147   -0.00169
 19 Rh   -0.00148   -0.00439    0.06666
 20 Rh    0.02657    0.06154   -0.75913
 21 O    -0.15940    0.24705    0.17129
 22 O     0.17190    0.24985    0.17217
 23 O    -0.00039   -0.00120   -0.04806
 24 O    -0.00047   -0.00412    1.19822
 25 Rh    0.00039    0.00998   -0.93382
 26 Rh    0.00021    0.00060    1.08629
 27 O    -1.23152    0.01434   -0.63537
 28 O     1.23124    0.01431   -0.63523
 29 O    -0.00116    0.01924   -0.68981
 30 O    -0.00023    0.00419    0.74855
 31 Rh   -0.00109   -0.00782   -0.02383
 32 Rh    0.00414   -0.06842    0.27471
 33 O    -1.04759    0.00541    0.02293
 34 O     1.04952    0.00764    0.02739
 35 O    -0.00473   -0.02141   -0.31908
 36 O     0.00340    0.00093   -0.04293
 37 Rh    0.00509    0.16256   -0.00611
 38 Rh    0.00454   -0.00104   -0.00518
 39 O     0.00286   -0.01280    0.00852
 40 O    -0.00396   -0.01240    0.01001
 41 O    -0.00380   -0.05525   -0.01716
 42 O     0.00989   -0.00479   -0.00339
 43 Rh    0.00502   -0.00967    0.03138
 44 Rh    0.00348    0.11352    0.00895
 45 O    -0.08557   -0.18585   -0.00104
 46 O     0.11676   -0.20669    0.07226
 47 O     0.01250    0.01871   -0.00642
 48 O    -0.00014    0.02732    1.17543
 49 Rh    0.00071   -0.00239   -0.93481
 50 Rh    0.00027    0.00010    1.09837
 51 O    -1.23195   -0.01424   -0.63483
 52 O     1.23166   -0.01422   -0.63467
 53 O    -0.00001    0.00179   -0.69842
 54 O    -0.00059    0.01303    0.66779
 55 Rh   -0.00004   -0.00137   -0.02605
 56 Rh    0.00119    0.06345    0.29269
 57 O    -1.05633   -0.01319    0.04038
 58 O     1.05864   -0.01419    0.04475
 59 O    -0.00591    0.05600   -0.29597
 60 O     0.00340    0.00131   -0.04788
 61 Rh    0.00141   -0.01511    0.01220
 62 Rh    0.00518   -0.02809   -0.01189
 63 O     0.00398    0.01171    0.00285
 64 O    -0.00340    0.01186    0.00498
 65 O    -0.00433    0.02804    0.01560
 66 O     0.00543    0.00563    0.00021
 67 Rh    0.00533    0.01458    0.03587
 68 Rh   -0.00228   -0.01898    0.05038
 69 O    -0.00424   -0.01283    0.01671
 70 O     0.01376   -0.01460    0.01774
 71 O     0.00087   -0.02548   -0.03592
 72 N     0.17266    1.45705    1.04605
 73 N    -0.20448   -1.70445   -0.94118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.327788    2.225849   23.580918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.419987    3.138718   24.225910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:31:25  -4.02   +inf  -456.204050    3      1      
iter:   2  02:34:52  -3.67  -2.97  -456.820664    2      1      
iter:   3  02:38:19  -3.94  -2.17  -456.194693    3      1      
iter:   4  02:41:46  -4.70  -3.72  -456.195834    3      1      
iter:   5  02:45:13  -5.21  -4.07  -456.194614    2      1      
iter:   6  02:48:40  -5.64  -4.15  -456.194526    2      1      
iter:   7  02:52:07  -5.89  -4.34  -456.194677    2      1      
iter:   8  02:55:34  -6.28  -4.52  -456.194656    2      1      
iter:   9  02:59:01  -6.71  -4.56  -456.194847    2      1      
iter:  10  03:02:28  -7.01  -4.73  -456.194662    2      1      
iter:  11  03:05:54  -7.14  -4.53  -456.194873    2      1      
iter:  12  03:09:21  -7.19  -4.92  -456.194857    2      1      
iter:  13  03:12:48  -7.58  -5.10  -456.194802    2      1      

Converged after 13 iterations.

Dipole moment: (-59.385556, -37.832001, 0.155836) |e|*Ang

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

Kinetic:        +95.906875
Potential:     -252.954946
External:        +0.000000
XC:            -320.999702
Entropy (-ST):   -1.789340
Local:          +22.747641
--------------------------
Free energy:   -457.089472
Extrapolated:  -456.194802

Fermi level: -6.23303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43608    0.19644
  0   328     -6.21181    0.09937
  0   329     -6.19115    0.08818
  0   330     -6.11924    0.05393

  1   327     -6.36762    0.35265
  1   328     -6.29655    0.29052
  1   329     -6.26021    0.25223
  1   330     -6.21690    0.20433



Forces in eV/Ang:
  0 O    -0.00017   -0.02262    1.17963
  1 Rh    0.00021   -0.00842   -0.94643
  2 Rh    0.00029   -0.00066    1.09860
  3 O    -1.20277   -0.00007   -0.63165
  4 O     1.20259   -0.00004   -0.63151
  5 O     0.00071   -0.01841   -0.66305
  6 O    -0.00044   -0.01628    0.66712
  7 Rh   -0.00017    0.00788   -0.04417
  8 Rh   -0.00038   -0.00235    0.34103
  9 O    -1.00575    0.00644    0.03805
 10 O     1.00708    0.00528    0.04156
 11 O    -0.00590   -0.03060   -0.27203
 12 O     0.00263   -0.01697   -0.00344
 13 Rh    0.00347   -0.11876   -0.00657
 14 Rh    0.00439    0.02245   -0.00221
 15 O     0.01279    0.00608    0.01399
 16 O    -0.00969    0.00550    0.00960
 17 O    -0.00801   -0.02742    0.15362
 18 O     0.00241    0.00140   -0.00155
 19 Rh   -0.00148   -0.00397    0.06753
 20 Rh    0.02740    0.06344   -0.75188
 21 O    -0.15869    0.24547    0.17021
 22 O     0.17119    0.24831    0.17131
 23 O    -0.00030   -0.00160   -0.04843
 24 O    -0.00047   -0.00421    1.19841
 25 Rh    0.00039    0.00990   -0.93340
 26 Rh    0.00021    0.00045    1.08635
 27 O    -1.23166    0.01426   -0.63521
 28 O     1.23138    0.01423   -0.63507
 29 O    -0.00116    0.01915   -0.69006
 30 O    -0.00022    0.00409    0.74889
 31 Rh   -0.00109   -0.00794   -0.02331
 32 Rh    0.00415   -0.06864    0.27521
 33 O    -1.04773    0.00528    0.02294
 34 O     1.04965    0.00752    0.02741
 35 O    -0.00473   -0.02150   -0.31875
 36 O     0.00340    0.00068   -0.04224
 37 Rh    0.00500    0.16239   -0.00516
 38 Rh    0.00454   -0.00118   -0.00458
 39 O     0.00281   -0.01286    0.00860
 40 O    -0.00391   -0.01247    0.01010
 41 O    -0.00384   -0.05508   -0.01643
 42 O     0.00992   -0.00455   -0.00336
 43 Rh    0.00506   -0.01011    0.03180
 44 Rh    0.00338    0.11290    0.00816
 45 O    -0.08431   -0.18365   -0.00380
 46 O     0.11574   -0.20487    0.07018
 47 O     0.01241    0.01906   -0.00667
 48 O    -0.00014    0.02738    1.17557
 49 Rh    0.00071   -0.00248   -0.93437
 50 Rh    0.00027    0.00019    1.09840
 51 O    -1.23210   -0.01422   -0.63474
 52 O     1.23181   -0.01420   -0.63458
 53 O    -0.00001    0.00189   -0.69859
 54 O    -0.00059    0.01314    0.66823
 55 Rh   -0.00004   -0.00145   -0.02552
 56 Rh    0.00120    0.06353    0.29326
 57 O    -1.05648   -0.01313    0.04045
 58 O     1.05879   -0.01414    0.04483
 59 O    -0.00591    0.05609   -0.29563
 60 O     0.00340    0.00147   -0.04719
 61 Rh    0.00141   -0.01513    0.01313
 62 Rh    0.00518   -0.02805   -0.01119
 63 O     0.00393    0.01174    0.00302
 64 O    -0.00335    0.01190    0.00515
 65 O    -0.00434    0.02795    0.01646
 66 O     0.00545    0.00546    0.00024
 67 Rh    0.00536    0.01456    0.03681
 68 Rh   -0.00231   -0.01846    0.05044
 69 O    -0.00440   -0.01263    0.01713
 70 O     0.01392   -0.01439    0.01814
 71 O     0.00085   -0.02549   -0.03593
 72 N     0.17598    1.57265    1.11860
 73 N    -0.22125   -1.85134   -1.04343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.328685    2.222959   23.576909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.420271    3.134100   24.226124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:45:10  -3.97   +inf  -456.198309    3      1      
iter:   2  03:48:37  -4.59  -3.50  -456.192982    3      1      
iter:   3  03:52:04  -4.92  -3.20  -456.199372    3      1      
iter:   4  03:55:31  -5.41  -3.34  -456.194340    2      1      
iter:   5  03:58:59  -5.82  -4.40  -456.194179    2      1      
iter:   6  04:02:25  -5.80  -4.47  -456.193982    2      1      
iter:   7  04:05:52  -6.30  -4.37  -456.194101    2      1      
iter:   8  04:09:19  -6.56  -4.53  -456.194215    2      1      
iter:   9  04:12:46  -6.73  -4.64  -456.194577    2      1      
iter:  10  04:16:14  -7.21  -4.30  -456.194191    2      1      
iter:  11  04:19:41  -7.02  -4.67  -456.194464    2      1      
iter:  12  04:23:09  -7.50  -4.79  -456.194256    2      1      

Converged after 12 iterations.

Dipole moment: (-59.385360, -37.832781, 0.156273) |e|*Ang

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

Kinetic:        +95.726068
Potential:     -252.802458
External:        +0.000000
XC:            -320.970683
Entropy (-ST):   -1.789221
Local:          +22.747427
--------------------------
Free energy:   -457.088867
Extrapolated:  -456.194256

Fermi level: -6.23277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43583    0.19644
  0   328     -6.21161    0.09939
  0   329     -6.19091    0.08819
  0   330     -6.11903    0.05396

  1   327     -6.36739    0.35267
  1   328     -6.29635    0.29058
  1   329     -6.25981    0.25208
  1   330     -6.21669    0.20439



Forces in eV/Ang:
  0 O    -0.00017   -0.02261    1.17936
  1 Rh    0.00021   -0.00844   -0.94715
  2 Rh    0.00029   -0.00064    1.09825
  3 O    -1.20265   -0.00008   -0.63195
  4 O     1.20247   -0.00006   -0.63181
  5 O     0.00071   -0.01840   -0.66318
  6 O    -0.00044   -0.01628    0.66694
  7 Rh   -0.00017    0.00791   -0.04438
  8 Rh   -0.00037   -0.00226    0.34058
  9 O    -1.00588    0.00644    0.03814
 10 O     1.00721    0.00527    0.04165
 11 O    -0.00590   -0.03057   -0.27204
 12 O     0.00262   -0.01692   -0.00342
 13 Rh    0.00338   -0.11824   -0.00618
 14 Rh    0.00439    0.02250   -0.00186
 15 O     0.01274    0.00606    0.01415
 16 O    -0.00964    0.00548    0.00975
 17 O    -0.00795   -0.02815    0.15421
 18 O     0.00241    0.00142   -0.00160
 19 Rh   -0.00146   -0.00359    0.06838
 20 Rh    0.02814    0.06561   -0.74403
 21 O    -0.15779    0.24414    0.16968
 22 O     0.17028    0.24711    0.17109
 23 O    -0.00002   -0.00147   -0.04770
 24 O    -0.00047   -0.00420    1.19818
 25 Rh    0.00039    0.00994   -0.93416
 26 Rh    0.00021    0.00046    1.08599
 27 O    -1.23154    0.01428   -0.63550
 28 O     1.23126    0.01425   -0.63536
 29 O    -0.00116    0.01915   -0.69019
 30 O    -0.00022    0.00411    0.74865
 31 Rh   -0.00108   -0.00790   -0.02349
 32 Rh    0.00416   -0.06869    0.27469
 33 O    -1.04787    0.00529    0.02306
 34 O     1.04979    0.00752    0.02753
 35 O    -0.00473   -0.02152   -0.31879
 36 O     0.00339    0.00054   -0.04193
 37 Rh    0.00492    0.16219   -0.00483
 38 Rh    0.00453   -0.00130   -0.00430
 39 O     0.00271   -0.01281    0.00877
 40 O    -0.00381   -0.01244    0.01027
 41 O    -0.00381   -0.05482   -0.01629
 42 O     0.00992   -0.00445   -0.00341
 43 Rh    0.00516   -0.01046    0.03280
 44 Rh    0.00328    0.11244    0.00880
 45 O    -0.08307   -0.18144   -0.00475
 46 O     0.11470   -0.20312    0.07009
 47 O     0.01241    0.01878   -0.00603
 48 O    -0.00014    0.02737    1.17530
 49 Rh    0.00071   -0.00250   -0.93513
 50 Rh    0.00027    0.00016    1.09805
 51 O    -1.23197   -0.01423   -0.63503
 52 O     1.23169   -0.01421   -0.63486
 53 O    -0.00002    0.00188   -0.69874
 54 O    -0.00059    0.01311    0.66800
 55 Rh   -0.00003   -0.00153   -0.02578
 56 Rh    0.00120    0.06348    0.29276
 57 O    -1.05662   -0.01314    0.04055
 58 O     1.05892   -0.01414    0.04493
 59 O    -0.00591    0.05608   -0.29565
 60 O     0.00339    0.00147   -0.04700
 61 Rh    0.00142   -0.01523    0.01336
 62 Rh    0.00517   -0.02799   -0.01088
 63 O     0.00391    0.01174    0.00325
 64 O    -0.00332    0.01189    0.00538
 65 O    -0.00432    0.02782    0.01642
 66 O     0.00544    0.00535    0.00011
 67 Rh    0.00538    0.01448    0.03762
 68 Rh   -0.00231   -0.01815    0.05078
 69 O    -0.00452   -0.01275    0.01790
 70 O     0.01402   -0.01451    0.01890
 71 O     0.00085   -0.02540   -0.03529
 72 N     0.17644    1.68640    1.18514
 73 N    -0.22953   -1.95427   -1.11824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.329505    2.220105   23.572770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.420573    3.129333   24.226385    ( 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  05:09:49  -3.94   +inf  -456.203883    3      1      
iter:   2  05:13:16  -4.28  -3.25  -456.219651    3      1      
iter:   3  05:16:44  -4.41  -2.76  -456.217519    3      1      
iter:   4  05:20:11  -4.86  -2.92  -456.194036    3      1      
iter:   5  05:23:37  -5.55  -4.36  -456.193745    2      1      
iter:   6  05:27:05  -5.71  -4.54  -456.193202    2      1      
iter:   7  05:30:32  -6.08  -4.18  -456.193388    2      1      
iter:   8  05:33:59  -6.40  -4.36  -456.193746    2      1      
iter:   9  05:37:26  -6.79  -4.97  -456.193551    2      1      
iter:  10  05:40:53  -6.86  -4.63  -456.193920    2      1      
iter:  11  05:44:21  -7.02  -4.64  -456.193779    2      1      
iter:  12  05:47:49  -7.35  -4.92  -456.193859    2      1      
iter:  13  05:51:16  -7.85  -4.66  -456.193797    2      1      

Converged after 13 iterations.

Dipole moment: (-59.385164, -37.833809, 0.157000) |e|*Ang

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

Kinetic:        +95.565460
Potential:     -252.669393
External:        +0.000000
XC:            -320.943085
Entropy (-ST):   -1.788724
Local:          +22.747583
--------------------------
Free energy:   -457.088160
Extrapolated:  -456.193797

Fermi level: -6.23203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43524    0.19647
  0   328     -6.21091    0.09942
  0   329     -6.19018    0.08819
  0   330     -6.11828    0.05395

  1   327     -6.36665    0.35267
  1   328     -6.29555    0.29052
  1   329     -6.25889    0.25189
  1   330     -6.21592    0.20436



Forces in eV/Ang:
  0 O    -0.00017   -0.02274    1.17933
  1 Rh    0.00022   -0.00865   -0.94614
  2 Rh    0.00029   -0.00093    1.09885
  3 O    -1.20273   -0.00013   -0.63166
  4 O     1.20255   -0.00011   -0.63152
  5 O     0.00071   -0.01855   -0.66274
  6 O    -0.00044   -0.01645    0.66732
  7 Rh   -0.00017    0.00762   -0.04409
  8 Rh   -0.00037   -0.00280    0.34082
  9 O    -1.00561    0.00641    0.03831
 10 O     1.00694    0.00524    0.04182
 11 O    -0.00590   -0.03083   -0.27198
 12 O     0.00260   -0.01715   -0.00388
 13 Rh    0.00330   -0.11810   -0.00696
 14 Rh    0.00439    0.02200   -0.00266
 15 O     0.01268    0.00598    0.01374
 16 O    -0.00959    0.00542    0.00937
 17 O    -0.00791   -0.02903    0.15438
 18 O     0.00239    0.00128   -0.00152
 19 Rh   -0.00146   -0.00356    0.06596
 20 Rh    0.02892    0.06760   -0.73752
 21 O    -0.15687    0.24272    0.16791
 22 O     0.16936    0.24577    0.16952
 23 O     0.00010   -0.00153   -0.04713
 24 O    -0.00047   -0.00412    1.19808
 25 Rh    0.00039    0.00977   -0.93313
 26 Rh    0.00021    0.00063    1.08654
 27 O    -1.23162    0.01423   -0.63537
 28 O     1.23134    0.01420   -0.63522
 29 O    -0.00117    0.01924   -0.68972
 30 O    -0.00023    0.00422    0.74914
 31 Rh   -0.00108   -0.00811   -0.02324
 32 Rh    0.00416   -0.06839    0.27490
 33 O    -1.04758    0.00523    0.02316
 34 O     1.04951    0.00747    0.02763
 35 O    -0.00472   -0.02137   -0.31869
 36 O     0.00340    0.00048   -0.04203
 37 Rh    0.00485    0.16181   -0.00561
 38 Rh    0.00452   -0.00105   -0.00521
 39 O     0.00273   -0.01283    0.00834
 40 O    -0.00383   -0.01247    0.00984
 41 O    -0.00383   -0.05448   -0.01790
 42 O     0.00991   -0.00441   -0.00336
 43 Rh    0.00523   -0.01094    0.03032
 44 Rh    0.00320    0.11203    0.00767
 45 O    -0.08166   -0.17938   -0.00754
 46 O     0.11351   -0.20142    0.06799
 47 O     0.01239    0.01867   -0.00562
 48 O    -0.00014    0.02742    1.17541
 49 Rh    0.00071   -0.00214   -0.93411
 50 Rh    0.00027    0.00028    1.09876
 51 O    -1.23204   -0.01412   -0.63480
 52 O     1.23176   -0.01411   -0.63464
 53 O    -0.00002    0.00196   -0.69830
 54 O    -0.00060    0.01319    0.66829
 55 Rh   -0.00003   -0.00102   -0.02549
 56 Rh    0.00121    0.06370    0.29305
 57 O    -1.05636   -0.01304    0.04071
 58 O     1.05867   -0.01405    0.04510
 59 O    -0.00590    0.05620   -0.29563
 60 O     0.00338    0.00164   -0.04713
 61 Rh    0.00144   -0.01472    0.01239
 62 Rh    0.00516   -0.02775   -0.01184
 63 O     0.00391    0.01184    0.00289
 64 O    -0.00333    0.01199    0.00504
 65 O    -0.00432    0.02772    0.01519
 66 O     0.00544    0.00547    0.00019
 67 Rh    0.00540    0.01487    0.03476
 68 Rh   -0.00232   -0.01763    0.04918
 69 O    -0.00429   -0.01255    0.01686
 70 O     0.01378   -0.01431    0.01783
 71 O     0.00086   -0.02523   -0.03510
 72 N     0.18169    1.80599    1.26571
 73 N    -0.23798   -2.03804   -1.19480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.330309    2.217417   23.568737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.420882    3.124606   24.226630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:34:06  -3.97   +inf  -456.197754    2      1      
iter:   2  06:37:34  -3.75  -3.02  -456.712253    2      1      
iter:   3  06:41:02  -4.04  -2.22  -456.195892    2      1      
iter:   4  06:44:29  -4.80  -3.70  -456.193640    2      1      
iter:   5  06:47:56  -5.25  -4.07  -456.193177    2      1      
iter:   6  06:51:24  -5.57  -4.35  -456.192862    2      1      
iter:   7  06:54:53  -6.00  -4.31  -456.193208    2      1      
iter:   8  06:58:21  -6.39  -4.65  -456.193083    2      1      
iter:   9  07:01:48  -6.87  -4.63  -456.193170    2      1      
iter:  10  07:05:16  -6.77  -4.79  -456.193502    2      1      
iter:  11  07:08:44  -7.30  -4.48  -456.193163    2      1      
iter:  12  07:12:11  -7.25  -4.89  -456.193334    2      1      
iter:  13  07:15:39  -7.75  -4.92  -456.193291    2      1      

Converged after 13 iterations.

Dipole moment: (-59.385040, -37.834697, 0.157854) |e|*Ang

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

Kinetic:        +95.429972
Potential:     -252.555989
External:        +0.000000
XC:            -320.920647
Entropy (-ST):   -1.788463
Local:          +22.747604
--------------------------
Free energy:   -457.087523
Extrapolated:  -456.193291

Fermi level: -6.23142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43466    0.19648
  0   328     -6.21035    0.09945
  0   329     -6.18957    0.08820
  0   330     -6.11772    0.05397

  1   327     -6.36606    0.35268
  1   328     -6.29500    0.29058
  1   329     -6.25814    0.25174
  1   330     -6.21535    0.20441



Forces in eV/Ang:
  0 O    -0.00017   -0.02263    1.17932
  1 Rh    0.00022   -0.00854   -0.94661
  2 Rh    0.00030   -0.00074    1.09836
  3 O    -1.20267   -0.00008   -0.63174
  4 O     1.20250   -0.00005   -0.63160
  5 O     0.00071   -0.01843   -0.66282
  6 O    -0.00044   -0.01630    0.66682
  7 Rh   -0.00016    0.00781   -0.04422
  8 Rh   -0.00036   -0.00243    0.34063
  9 O    -1.00566    0.00647    0.03814
 10 O     1.00698    0.00530    0.04165
 11 O    -0.00590   -0.03061   -0.27183
 12 O     0.00258   -0.01694   -0.00357
 13 Rh    0.00322   -0.11749   -0.00617
 14 Rh    0.00439    0.02234   -0.00246
 15 O     0.01264    0.00602    0.01365
 16 O    -0.00954    0.00547    0.00928
 17 O    -0.00786   -0.02970    0.15551
 18 O     0.00239    0.00141   -0.00087
 19 Rh   -0.00145   -0.00314    0.06569
 20 Rh    0.02972    0.06965   -0.73033
 21 O    -0.15598    0.24142    0.16679
 22 O     0.16847    0.24454    0.16861
 23 O     0.00022   -0.00154   -0.04711
 24 O    -0.00047   -0.00419    1.19811
 25 Rh    0.00039    0.00989   -0.93359
 26 Rh    0.00021    0.00052    1.08609
 27 O    -1.23155    0.01426   -0.63535
 28 O     1.23127    0.01423   -0.63520
 29 O    -0.00117    0.01916   -0.68981
 30 O    -0.00023    0.00413    0.74858
 31 Rh   -0.00108   -0.00798   -0.02331
 32 Rh    0.00417   -0.06860    0.27465
 33 O    -1.04761    0.00526    0.02304
 34 O     1.04953    0.00751    0.02751
 35 O    -0.00472   -0.02149   -0.31856
 36 O     0.00339    0.00020   -0.04143
 37 Rh    0.00477    0.16182   -0.00486
 38 Rh    0.00452   -0.00127   -0.00511
 39 O     0.00262   -0.01272    0.00822
 40 O    -0.00372   -0.01239    0.00972
 41 O    -0.00380   -0.05431   -0.01761
 42 O     0.00991   -0.00433   -0.00283
 43 Rh    0.00530   -0.01119    0.02997
 44 Rh    0.00309    0.11165    0.00700
 45 O    -0.08030   -0.17715   -0.00962
 46 O     0.11237   -0.19955    0.06662
 47 O     0.01235    0.01859   -0.00571
 48 O    -0.00014    0.02738    1.17533
 49 Rh    0.00071   -0.00237   -0.93459
 50 Rh    0.00027    0.00020    1.09819
 51 O    -1.23198   -0.01421   -0.63483
 52 O     1.23170   -0.01419   -0.63467
 53 O    -0.00002    0.00191   -0.69840
 54 O    -0.00060    0.01311    0.66785
 55 Rh   -0.00003   -0.00134   -0.02561
 56 Rh    0.00121    0.06353    0.29282
 57 O    -1.05642   -0.01314    0.04057
 58 O     1.05872   -0.01415    0.04495
 59 O    -0.00590    0.05609   -0.29547
 60 O     0.00337    0.00159   -0.04655
 61 Rh    0.00145   -0.01509    0.01302
 62 Rh    0.00516   -0.02787   -0.01167
 63 O     0.00386    0.01172    0.00285
 64 O    -0.00328    0.01187    0.00498
 65 O    -0.00430    0.02751    0.01529
 66 O     0.00545    0.00526    0.00075
 67 Rh    0.00542    0.01463    0.03438
 68 Rh   -0.00234   -0.01729    0.04914
 69 O    -0.00424   -0.01268    0.01691
 70 O     0.01373   -0.01442    0.01787
 71 O     0.00085   -0.02522   -0.03505
 72 N     0.18964    1.89158    1.31866
 73 N    -0.24276   -2.08041   -1.25254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.331144    2.214698   23.564655    ( 0.0000,  0.0000,  0.0000)
  73 N      3.421200    3.120012   24.226917    ( 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  07:58:56  -3.95   +inf  -456.206953    3      1      
iter:   2  08:02:24  -3.46  -2.86  -457.227818    2      1      
iter:   3  08:05:52  -3.74  -2.06  -456.195290    2      1      
iter:   4  08:09:21  -4.51  -3.58  -456.191673    2      1      
iter:   5  08:12:49  -5.04  -4.00  -456.192292    2      1      
iter:   6  08:16:17  -5.48  -4.24  -456.191782    2      1      
iter:   7  08:19:44  -5.84  -4.33  -456.191940    2      1      
iter:   8  08:23:12  -6.20  -4.54  -456.191850    2      1      
iter:   9  08:26:40  -6.66  -4.49  -456.192275    2      1      
iter:  10  08:30:09  -7.01  -4.60  -456.191876    2      1      
iter:  11  08:33:37  -7.14  -4.53  -456.192111    2      1      
iter:  12  08:37:06  -6.91  -4.58  -456.192184    2      1      
iter:  13  08:40:34  -7.27  -4.77  -456.192168    2      1      
iter:  14  08:44:02  -7.74  -4.78  -456.192101    2      1      

Converged after 14 iterations.

Dipole moment: (-59.384888, -37.835461, 0.158229) |e|*Ang

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

Kinetic:        +95.250932
Potential:     -252.405690
External:        +0.000000
XC:            -320.890460
Entropy (-ST):   -1.788233
Local:          +22.747233
--------------------------
Free energy:   -457.086218
Extrapolated:  -456.192101

Fermi level: -6.23090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43424    0.19650
  0   328     -6.20989    0.09948
  0   329     -6.18909    0.08821
  0   330     -6.11722    0.05398

  1   327     -6.36558    0.35271
  1   328     -6.29446    0.29055
  1   329     -6.25744    0.25154
  1   330     -6.21484    0.20442



Forces in eV/Ang:
  0 O    -0.00017   -0.02261    1.17925
  1 Rh    0.00022   -0.00842   -0.94585
  2 Rh    0.00030   -0.00068    1.09898
  3 O    -1.20278   -0.00005   -0.63164
  4 O     1.20260   -0.00003   -0.63150
  5 O     0.00071   -0.01840   -0.66294
  6 O    -0.00044   -0.01628    0.66737
  7 Rh   -0.00016    0.00799   -0.04384
  8 Rh   -0.00035   -0.00231    0.34105
  9 O    -1.00564    0.00650    0.03815
 10 O     1.00697    0.00533    0.04166
 11 O    -0.00590   -0.03057   -0.27171
 12 O     0.00260   -0.01692   -0.00354
 13 Rh    0.00312   -0.11684   -0.00607
 14 Rh    0.00439    0.02243   -0.00240
 15 O     0.01268    0.00602    0.01352
 16 O    -0.00958    0.00549    0.00917
 17 O    -0.00794   -0.03049    0.15594
 18 O     0.00239    0.00145   -0.00093
 19 Rh   -0.00147   -0.00271    0.06573
 20 Rh    0.03069    0.07240   -0.72073
 21 O    -0.15524    0.24019    0.16583
 22 O     0.16774    0.24341    0.16790
 23 O     0.00034   -0.00140   -0.04593
 24 O    -0.00047   -0.00422    1.19802
 25 Rh    0.00039    0.00984   -0.93280
 26 Rh    0.00021    0.00042    1.08670
 27 O    -1.23167    0.01424   -0.63522
 28 O     1.23139    0.01421   -0.63508
 29 O    -0.00117    0.01910   -0.68993
 30 O    -0.00023    0.00409    0.74917
 31 Rh   -0.00108   -0.00806   -0.02293
 32 Rh    0.00418   -0.06879    0.27504
 33 O    -1.04762    0.00524    0.02307
 34 O     1.04954    0.00748    0.02754
 35 O    -0.00472   -0.02157   -0.31843
 36 O     0.00342   -0.00001   -0.04118
 37 Rh    0.00467    0.16153   -0.00469
 38 Rh    0.00452   -0.00149   -0.00510
 39 O     0.00260   -0.01271    0.00810
 40 O    -0.00370   -0.01239    0.00961
 41 O    -0.00385   -0.05410   -0.01750
 42 O     0.00993   -0.00434   -0.00295
 43 Rh    0.00535   -0.01160    0.03037
 44 Rh    0.00300    0.11075    0.00801
 45 O    -0.07926   -0.17509   -0.01114
 46 O     0.11154   -0.19790    0.06586
 47 O     0.01231    0.01828   -0.00477
 48 O    -0.00014    0.02739    1.17518
 49 Rh    0.00071   -0.00244   -0.93381
 50 Rh    0.00027    0.00024    1.09876
 51 O    -1.23209   -0.01422   -0.63475
 52 O     1.23181   -0.01421   -0.63459
 53 O    -0.00003    0.00195   -0.69854
 54 O    -0.00060    0.01313    0.66844
 55 Rh   -0.00003   -0.00144   -0.02524
 56 Rh    0.00122    0.06357    0.29321
 57 O    -1.05643   -0.01315    0.04059
 58 O     1.05873   -0.01415    0.04498
 59 O    -0.00590    0.05612   -0.29530
 60 O     0.00340    0.00163   -0.04644
 61 Rh    0.00144   -0.01524    0.01302
 62 Rh    0.00515   -0.02776   -0.01169
 63 O     0.00392    0.01171    0.00277
 64 O    -0.00334    0.01187    0.00491
 65 O    -0.00432    0.02737    0.01523
 66 O     0.00546    0.00522    0.00059
 67 Rh    0.00544    0.01454    0.03417
 68 Rh   -0.00234   -0.01673    0.04947
 69 O    -0.00437   -0.01271    0.01708
 70 O     0.01384   -0.01446    0.01801
 71 O     0.00084   -0.02509   -0.03417
 72 N     0.19695    1.97059    1.38228
 73 N    -0.24506   -2.15193   -1.32109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.332011    2.211543   23.560759    ( 0.0000,  0.0000,  0.0000)
  73 N      3.421616    3.115180   24.227185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:18:41  -3.96   +inf  -456.191026    2      1      
iter:   2  09:22:09  -4.04  -3.18  -456.437139    2      1      
iter:   3  09:25:37  -4.29  -2.39  -456.192181    2      1      
iter:   4  09:29:06  -5.01  -3.80  -456.190654    2      1      
iter:   5  09:32:34  -5.48  -4.21  -456.190557    2      1      
iter:   6  09:36:02  -5.63  -4.31  -456.190103    2      1      
iter:   7  09:39:30  -6.03  -4.11  -456.190525    2      1      
iter:   8  09:42:59  -6.43  -4.59  -456.190502    2      1      
iter:   9  09:46:27  -6.80  -4.49  -456.190638    2      1      
iter:  10  09:49:54  -6.63  -4.86  -456.190959    2      1      
iter:  11  09:53:22  -7.25  -4.49  -456.190678    2      1      
iter:  12  09:56:51  -7.32  -5.02  -456.190761    2      1      
iter:  13  10:00:19  -7.71  -4.97  -456.190700    2      1      

Converged after 13 iterations.

Dipole moment: (-59.384767, -37.836644, 0.159284) |e|*Ang

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

Kinetic:        +95.085912
Potential:     -252.268570
External:        +0.000000
XC:            -320.860763
Entropy (-ST):   -1.788120
Local:          +22.746781
--------------------------
Free energy:   -457.084760
Extrapolated:  -456.190700

Fermi level: -6.23034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43362    0.19649
  0   328     -6.20939    0.09951
  0   329     -6.18853    0.08821
  0   330     -6.11677    0.05402

  1   327     -6.36505    0.35273
  1   328     -6.29403    0.29068
  1   329     -6.25679    0.25143
  1   330     -6.21439    0.20454



Forces in eV/Ang:
  0 O    -0.00017   -0.02267    1.17932
  1 Rh    0.00022   -0.00860   -0.94727
  2 Rh    0.00030   -0.00081    1.09782
  3 O    -1.20260   -0.00009   -0.63180
  4 O     1.20242   -0.00006   -0.63166
  5 O     0.00071   -0.01846   -0.66275
  6 O    -0.00045   -0.01635    0.66631
  7 Rh   -0.00016    0.00773   -0.04481
  8 Rh   -0.00035   -0.00256    0.33982
  9 O    -1.00576    0.00647    0.03791
 10 O     1.00708    0.00529    0.04143
 11 O    -0.00591   -0.03070   -0.27219
 12 O     0.00255   -0.01703   -0.00353
 13 Rh    0.00303   -0.11681   -0.00582
 14 Rh    0.00439    0.02219   -0.00220
 15 O     0.01249    0.00595    0.01355
 16 O    -0.00939    0.00542    0.00917
 17 O    -0.00803   -0.03107    0.15650
 18 O     0.00236    0.00141   -0.00098
 19 Rh   -0.00152   -0.00268    0.06639
 20 Rh    0.03188    0.07341   -0.71318
 21 O    -0.15441    0.23887    0.16471
 22 O     0.16694    0.24212    0.16696
 23 O     0.00031   -0.00169   -0.04639
 24 O    -0.00047   -0.00416    1.19810
 25 Rh    0.00039    0.00986   -0.93426
 26 Rh    0.00021    0.00056    1.08555
 27 O    -1.23148    0.01425   -0.63544
 28 O     1.23120    0.01422   -0.63530
 29 O    -0.00117    0.01918   -0.68972
 30 O    -0.00023    0.00417    0.74810
 31 Rh   -0.00108   -0.00802   -0.02393
 32 Rh    0.00418   -0.06852    0.27377
 33 O    -1.04773    0.00523    0.02279
 34 O     1.04965    0.00748    0.02727
 35 O    -0.00472   -0.02143   -0.31894
 36 O     0.00339   -0.00006   -0.04089
 37 Rh    0.00460    0.16138   -0.00447
 38 Rh    0.00451   -0.00122   -0.00494
 39 O     0.00242   -0.01268    0.00813
 40 O    -0.00352   -0.01237    0.00962
 41 O    -0.00370   -0.05381   -0.01755
 42 O     0.00994   -0.00407   -0.00303
 43 Rh    0.00533   -0.01195    0.03047
 44 Rh    0.00293    0.11062    0.00686
 45 O    -0.07781   -0.17320   -0.01350
 46 O     0.11032   -0.19630    0.06413
 47 O     0.01221    0.01851   -0.00533
 48 O    -0.00014    0.02739    1.17535
 49 Rh    0.00071   -0.00227   -0.93524
 50 Rh    0.00027    0.00023    1.09769
 51 O    -1.23190   -0.01419   -0.63490
 52 O     1.23161   -0.01418   -0.63474
 53 O    -0.00002    0.00194   -0.69836
 54 O    -0.00060    0.01312    0.66726
 55 Rh   -0.00003   -0.00122   -0.02622
 56 Rh    0.00123    0.06354    0.29203
 57 O    -1.05655   -0.01312    0.04039
 58 O     1.05885   -0.01412    0.04478
 59 O    -0.00590    0.05611   -0.29583
 60 O     0.00336    0.00169   -0.04618
 61 Rh    0.00146   -0.01496    0.01314
 62 Rh    0.00515   -0.02779   -0.01151
 63 O     0.00374    0.01176    0.00289
 64 O    -0.00316    0.01192    0.00500
 65 O    -0.00425    0.02720    0.01539
 66 O     0.00548    0.00501    0.00055
 67 Rh    0.00546    0.01483    0.03469
 68 Rh   -0.00237   -0.01628    0.04888
 69 O    -0.00415   -0.01254    0.01706
 70 O     0.01361   -0.01428    0.01798
 71 O     0.00082   -0.02508   -0.03475
 72 N     0.19783    2.03950    1.44307
 73 N    -0.23944   -2.24972   -1.38568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.332889    2.208424   23.556846    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422013    3.110393   24.227447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:45  -3.93   +inf  -456.209428    3      1      
iter:   2  10:45:16  -3.47  -2.87  -457.168286    3      1      
iter:   3  10:48:44  -3.75  -2.07  -456.188324    3      1      
iter:   4  10:52:12  -4.47  -3.35  -456.191536    3      1      
iter:   5  10:55:40  -5.05  -3.77  -456.189350    2      1      
iter:   6  10:59:08  -5.56  -4.15  -456.189131    2      1      
iter:   7  11:02:36  -5.85  -4.42  -456.189068    2      1      
iter:   8  11:06:03  -6.25  -4.43  -456.189204    2      1      
iter:   9  11:09:31  -6.65  -4.64  -456.189282    2      1      
iter:  10  11:13:00  -6.95  -4.75  -456.189052    2      1      
iter:  11  11:16:28  -7.14  -4.38  -456.189383    2      1      
iter:  12  11:19:56  -7.02  -4.73  -456.189380    2      1      
iter:  13  11:23:24  -7.78  -4.92  -456.189265    2      1      

Converged after 13 iterations.

Dipole moment: (-59.384610, -37.837509, 0.159823) |e|*Ang

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

Kinetic:        +94.896063
Potential:     -252.109663
External:        +0.000000
XC:            -320.827601
Entropy (-ST):   -1.787947
Local:          +22.745909
--------------------------
Free energy:   -457.083238
Extrapolated:  -456.189265

Fermi level: -6.22976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43311    0.19650
  0   328     -6.20886    0.09954
  0   329     -6.18797    0.08822
  0   330     -6.11623    0.05404

  1   327     -6.36453    0.35278
  1   328     -6.29346    0.29070
  1   329     -6.25605    0.25126
  1   330     -6.21384    0.20457



Forces in eV/Ang:
  0 O    -0.00017   -0.02264    1.17950
  1 Rh    0.00022   -0.00855   -0.94659
  2 Rh    0.00030   -0.00079    1.09786
  3 O    -1.20268   -0.00008   -0.63177
  4 O     1.20250   -0.00005   -0.63163
  5 O     0.00071   -0.01846   -0.66295
  6 O    -0.00045   -0.01633    0.66690
  7 Rh   -0.00016    0.00777   -0.04418
  8 Rh   -0.00033   -0.00252    0.34042
  9 O    -1.00580    0.00646    0.03802
 10 O     1.00713    0.00529    0.04154
 11 O    -0.00591   -0.03068   -0.27204
 12 O     0.00257   -0.01700   -0.00309
 13 Rh    0.00294   -0.11633   -0.00550
 14 Rh    0.00439    0.02217   -0.00180
 15 O     0.01255    0.00591    0.01366
 16 O    -0.00945    0.00539    0.00929
 17 O    -0.00813   -0.03174    0.15657
 18 O     0.00237    0.00135   -0.00108
 19 Rh   -0.00153   -0.00249    0.06696
 20 Rh    0.03293    0.07539   -0.70299
 21 O    -0.15369    0.23764    0.16408
 22 O     0.16623    0.24102    0.16665
 23 O     0.00053   -0.00152   -0.04530
 24 O    -0.00047   -0.00420    1.19825
 25 Rh    0.00039    0.00984   -0.93355
 26 Rh    0.00021    0.00052    1.08558
 27 O    -1.23156    0.01424   -0.63539
 28 O     1.23128    0.01421   -0.63525
 29 O    -0.00118    0.01916   -0.68993
 30 O    -0.00022    0.00413    0.74871
 31 Rh   -0.00108   -0.00803   -0.02333
 32 Rh    0.00419   -0.06858    0.27434
 33 O    -1.04776    0.00524    0.02291
 34 O     1.04969    0.00749    0.02739
 35 O    -0.00472   -0.02143   -0.31876
 36 O     0.00340   -0.00017   -0.04028
 37 Rh    0.00450    0.16110   -0.00412
 38 Rh    0.00451   -0.00125   -0.00465
 39 O     0.00249   -0.01260    0.00814
 40 O    -0.00359   -0.01232    0.00964
 41 O    -0.00370   -0.05353   -0.01729
 42 O     0.00996   -0.00408   -0.00309
 43 Rh    0.00539   -0.01214    0.03131
 44 Rh    0.00284    0.11001    0.00834
 45 O    -0.07686   -0.17119   -0.01434
 46 O     0.10957   -0.19473    0.06417
 47 O     0.01221    0.01822   -0.00446
 48 O    -0.00014    0.02740    1.17549
 49 Rh    0.00071   -0.00231   -0.93453
 50 Rh    0.00027    0.00025    1.09771
 51 O    -1.23198   -0.01419   -0.63487
 52 O     1.23170   -0.01418   -0.63471
 53 O    -0.00003    0.00196   -0.69854
 54 O    -0.00060    0.01315    0.66792
 55 Rh   -0.00003   -0.00125   -0.02558
 56 Rh    0.00124    0.06354    0.29266
 57 O    -1.05662   -0.01312    0.04051
 58 O     1.05891   -0.01412    0.04491
 59 O    -0.00590    0.05609   -0.29564
 60 O     0.00339    0.00166   -0.04565
 61 Rh    0.00146   -0.01502    0.01337
 62 Rh    0.00514   -0.02776   -0.01123
 63 O     0.00381    0.01175    0.00304
 64 O    -0.00324    0.01191    0.00515
 65 O    -0.00425    0.02705    0.01550
 66 O     0.00548    0.00507    0.00048
 67 Rh    0.00548    0.01477    0.03530
 68 Rh   -0.00235   -0.01582    0.04981
 69 O    -0.00443   -0.01261    0.01773
 70 O     0.01389   -0.01435    0.01866
 71 O     0.00082   -0.02497   -0.03391
 72 N     0.18959    2.12969    1.52751
 73 N    -0.23794   -2.35502   -1.45006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.333630    2.205451   23.553115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422405    3.105634   24.227625    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:28  -3.98   +inf  -456.196026    3      1      
iter:   2  11:56:57  -4.00  -3.16  -456.407896    3      1      
iter:   3  12:00:25  -4.20  -2.40  -456.187743    3      1      
iter:   4  12:03:54  -4.73  -3.16  -456.188766    3      1      
iter:   5  12:07:22  -5.36  -4.18  -456.188006    2      1      
iter:   6  12:10:50  -5.67  -4.18  -456.188074    2      1      
iter:   7  12:14:17  -6.18  -4.49  -456.188255    2      1      
iter:   8  12:17:45  -6.52  -4.75  -456.188195    2      1      
iter:   9  12:21:14  -6.96  -4.63  -456.188174    2      1      
iter:  10  12:24:42  -6.78  -4.74  -456.188670    2      1      
iter:  11  12:28:10  -6.94  -4.44  -456.188298    2      1      
iter:  12  12:31:39  -7.32  -4.84  -456.188315    2      1      
iter:  13  12:35:08  -7.65  -5.01  -456.188384    2      1      

Converged after 13 iterations.

Dipole moment: (-59.384393, -37.838384, 0.160351) |e|*Ang

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

Kinetic:        +94.746469
Potential:     -251.985183
External:        +0.000000
XC:            -320.802845
Entropy (-ST):   -1.787543
Local:          +22.746947
--------------------------
Free energy:   -457.082155
Extrapolated:  -456.188384

Fermi level: -6.22919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43264    0.19653
  0   328     -6.20834    0.09957
  0   329     -6.18742    0.08824
  0   330     -6.11562    0.05403

  1   327     -6.36393    0.35276
  1   328     -6.29282    0.29064
  1   329     -6.25530    0.25107
  1   330     -6.21322    0.20452



Forces in eV/Ang:
  0 O    -0.00017   -0.02268    1.17910
  1 Rh    0.00022   -0.00870   -0.94594
  2 Rh    0.00030   -0.00087    1.09897
  3 O    -1.20271   -0.00013   -0.63167
  4 O     1.20253   -0.00010   -0.63153
  5 O     0.00071   -0.01850   -0.66245
  6 O    -0.00045   -0.01638    0.66724
  7 Rh   -0.00016    0.00760   -0.04451
  8 Rh   -0.00033   -0.00264    0.33992
  9 O    -1.00559    0.00643    0.03810
 10 O     1.00691    0.00525    0.04162
 11 O    -0.00591   -0.03076   -0.27209
 12 O     0.00256   -0.01703   -0.00392
 13 Rh    0.00286   -0.11604   -0.00622
 14 Rh    0.00439    0.02206   -0.00245
 15 O     0.01253    0.00587    0.01332
 16 O    -0.00943    0.00536    0.00898
 17 O    -0.00801   -0.03241    0.15667
 18 O     0.00235    0.00131   -0.00140
 19 Rh   -0.00149   -0.00233    0.06469
 20 Rh    0.03354    0.07725   -0.69757
 21 O    -0.15268    0.23617    0.16241
 22 O     0.16521    0.23964    0.16519
 23 O     0.00067   -0.00152   -0.04499
 24 O    -0.00047   -0.00413    1.19791
 25 Rh    0.00039    0.00988   -0.93292
 26 Rh    0.00021    0.00064    1.08670
 27 O    -1.23159    0.01426   -0.63535
 28 O     1.23131    0.01423   -0.63521
 29 O    -0.00118    0.01921   -0.68943
 30 O    -0.00023    0.00421    0.74901
 31 Rh   -0.00108   -0.00798   -0.02365
 32 Rh    0.00420   -0.06841    0.27382
 33 O    -1.04756    0.00524    0.02296
 34 O     1.04948    0.00749    0.02743
 35 O    -0.00471   -0.02135   -0.31882
 36 O     0.00342   -0.00024   -0.04070
 37 Rh    0.00443    0.16088   -0.00495
 38 Rh    0.00450   -0.00116   -0.00536
 39 O     0.00245   -0.01258    0.00785
 40 O    -0.00355   -0.01230    0.00936
 41 O    -0.00374   -0.05318   -0.01877
 42 O     0.00995   -0.00393   -0.00344
 43 Rh    0.00550   -0.01249    0.02910
 44 Rh    0.00275    0.10962    0.00671
 45 O    -0.07549   -0.16903   -0.01664
 46 O     0.10842   -0.19296    0.06251
 47 O     0.01220    0.01811   -0.00432
 48 O    -0.00014    0.02738    1.17519
 49 Rh    0.00071   -0.00220   -0.93391
 50 Rh    0.00027    0.00020    1.09890
 51 O    -1.23201   -0.01416   -0.63475
 52 O     1.23172   -0.01414   -0.63459
 53 O    -0.00003    0.00196   -0.69807
 54 O    -0.00060    0.01311    0.66821
 55 Rh   -0.00002   -0.00114   -0.02593
 56 Rh    0.00124    0.06348    0.29216
 57 O    -1.05642   -0.01309    0.04063
 58 O     1.05871   -0.01409    0.04503
 59 O    -0.00589    0.05610   -0.29575
 60 O     0.00339    0.00168   -0.04613
 61 Rh    0.00148   -0.01489    0.01242
 62 Rh    0.00513   -0.02774   -0.01191
 63 O     0.00381    0.01178    0.00278
 64 O    -0.00324    0.01193    0.00494
 65 O    -0.00426    0.02690    0.01413
 66 O     0.00548    0.00496    0.00008
 67 Rh    0.00550    0.01489    0.03273
 68 Rh   -0.00238   -0.01556    0.04785
 69 O    -0.00422   -0.01254    0.01692
 70 O     0.01367   -0.01428    0.01782
 71 O     0.00082   -0.02491   -0.03385
 72 N     0.18997    2.22852    1.61676
 73 N    -0.25109   -2.45234   -1.52917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.334373    2.202558   23.549568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422522    3.100997   24.227658    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:11:13  -4.00   +inf  -456.204222    2      1      
iter:   2  13:14:41  -3.40  -2.83  -457.380100    3      1      
iter:   3  13:18:10  -3.71  -2.03  -456.194154    2      1      
iter:   4  13:21:38  -4.48  -3.41  -456.188791    3      1      
iter:   5  13:25:06  -4.97  -3.82  -456.187987    2      1      
iter:   6  13:28:32  -5.35  -4.28  -456.187427    2      1      
iter:   7  13:32:00  -5.80  -4.36  -456.187612    2      1      
iter:   8  13:35:28  -6.25  -4.58  -456.187482    2      1      
iter:   9  13:38:56  -6.84  -4.55  -456.187651    2      1      
iter:  10  13:42:24  -6.80  -4.90  -456.187735    2      1      
iter:  11  13:45:51  -7.24  -4.89  -456.187613    2      1      
iter:  12  13:49:19  -7.20  -5.06  -456.187715    2      1      
iter:  13  13:52:47  -7.76  -4.96  -456.187606    2      1      

Converged after 13 iterations.

Dipole moment: (-59.384254, -37.839238, 0.160757) |e|*Ang

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

Kinetic:        +94.634283
Potential:     -251.891447
External:        +0.000000
XC:            -320.784016
Entropy (-ST):   -1.787507
Local:          +22.747328
--------------------------
Free energy:   -457.081360
Extrapolated:  -456.187606

Fermi level: -6.22849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43202    0.19655
  0   328     -6.20769    0.09960
  0   329     -6.18677    0.08827
  0   330     -6.11494    0.05403

  1   327     -6.36329    0.35281
  1   328     -6.29211    0.29062
  1   329     -6.25443    0.25089
  1   330     -6.21254    0.20454



Forces in eV/Ang:
  0 O    -0.00017   -0.02264    1.17910
  1 Rh    0.00022   -0.00856   -0.94526
  2 Rh    0.00030   -0.00080    1.09958
  3 O    -1.20288   -0.00008   -0.63169
  4 O     1.20270   -0.00005   -0.63155
  5 O     0.00070   -0.01848   -0.66302
  6 O    -0.00045   -0.01634    0.66782
  7 Rh   -0.00016    0.00778   -0.04376
  8 Rh   -0.00031   -0.00251    0.34071
  9 O    -1.00575    0.00650    0.03828
 10 O     1.00708    0.00532    0.04180
 11 O    -0.00590   -0.03067   -0.27157
 12 O     0.00259   -0.01695   -0.00334
 13 Rh    0.00275   -0.11550   -0.00475
 14 Rh    0.00439    0.02216   -0.00155
 15 O     0.01252    0.00589    0.01352
 16 O    -0.00941    0.00540    0.00919
 17 O    -0.00805   -0.03284    0.15798
 18 O     0.00236    0.00135   -0.00084
 19 Rh   -0.00151   -0.00189    0.06614
 20 Rh    0.03451    0.07814   -0.69055
 21 O    -0.15202    0.23473    0.16175
 22 O     0.16457    0.23826    0.16475
 23 O     0.00071   -0.00179   -0.04455
 24 O    -0.00047   -0.00421    1.19787
 25 Rh    0.00039    0.00982   -0.93224
 26 Rh    0.00021    0.00052    1.08730
 27 O    -1.23176    0.01423   -0.63533
 28 O     1.23148    0.01420   -0.63519
 29 O    -0.00119    0.01914   -0.69001
 30 O    -0.00023    0.00413    0.74965
 31 Rh   -0.00108   -0.00806   -0.02288
 32 Rh    0.00421   -0.06859    0.27460
 33 O    -1.04772    0.00520    0.02318
 34 O     1.04965    0.00745    0.02766
 35 O    -0.00471   -0.02144   -0.31828
 36 O     0.00343   -0.00039   -0.03994
 37 Rh    0.00432    0.16064   -0.00349
 38 Rh    0.00449   -0.00131   -0.00445
 39 O     0.00241   -0.01256    0.00803
 40 O    -0.00351   -0.01231    0.00956
 41 O    -0.00384   -0.05306   -0.01740
 42 O     0.00999   -0.00372   -0.00306
 43 Rh    0.00552   -0.01287    0.02993
 44 Rh    0.00267    0.10938    0.00604
 45 O    -0.07432   -0.16695   -0.01843
 46 O     0.10744   -0.19121    0.06125
 47 O     0.01210    0.01830   -0.00382
 48 O    -0.00014    0.02741    1.17511
 49 Rh    0.00071   -0.00228   -0.93325
 50 Rh    0.00027    0.00027    1.09944
 51 O    -1.23218   -0.01418   -0.63479
 52 O     1.23190   -0.01417   -0.63463
 53 O    -0.00004    0.00201   -0.69866
 54 O    -0.00060    0.01316    0.66885
 55 Rh   -0.00002   -0.00122   -0.02517
 56 Rh    0.00126    0.06352    0.29301
 57 O    -1.05661   -0.01311    0.04084
 58 O     1.05890   -0.01411    0.04524
 59 O    -0.00589    0.05609   -0.29519
 60 O     0.00341    0.00171   -0.04539
 61 Rh    0.00147   -0.01500    0.01380
 62 Rh    0.00513   -0.02770   -0.01095
 63 O     0.00379    0.01174    0.00303
 64 O    -0.00321    0.01189    0.00520
 65 O    -0.00430    0.02675    0.01545
 66 O     0.00551    0.00472    0.00051
 67 Rh    0.00552    0.01482    0.03432
 68 Rh   -0.00239   -0.01507    0.04834
 69 O    -0.00446   -0.01249    0.01783
 70 O     0.01390   -0.01423    0.01872
 71 O     0.00079   -0.02489   -0.03308
 72 N     0.20415    2.30369    1.68542
 73 N    -0.25024   -2.52247   -1.58937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.335409    2.199924   23.546090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422451    3.096776   24.227647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:31  -4.08   +inf  -456.192934    2      1      
iter:   2  14:38:59  -4.24  -3.30  -456.306972    2      1      
iter:   3  14:42:28  -4.42  -2.48  -456.187491    2      1      
iter:   4  14:45:55  -5.24  -4.09  -456.186540    2      1      
iter:   5  14:49:23  -5.73  -4.29  -456.186450    2      1      
iter:   6  14:52:52  -5.82  -4.21  -456.186384    2      1      
iter:   7  14:56:20  -6.41  -4.51  -456.186487    2      1      
iter:   8  14:59:49  -6.71  -4.61  -456.186632    2      1      
iter:   9  15:03:16  -7.13  -4.97  -456.186460    2      1      
iter:  10  15:06:45  -6.94  -4.52  -456.186873    2      1      
iter:  11  15:10:12  -6.98  -4.51  -456.186767    2      1      
iter:  12  15:13:40  -7.66  -4.85  -456.186706    2      1      

Converged after 12 iterations.

Dipole moment: (-59.384075, -37.840011, 0.161822) |e|*Ang

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

Kinetic:        +94.511398
Potential:     -251.787627
External:        +0.000000
XC:            -320.763768
Entropy (-ST):   -1.787215
Local:          +22.746899
--------------------------
Free energy:   -457.080313
Extrapolated:  -456.186706

Fermi level: -6.22808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43158    0.19654
  0   328     -6.20733    0.09963
  0   329     -6.18632    0.08825
  0   330     -6.11463    0.05408

  1   327     -6.36288    0.35281
  1   328     -6.29184    0.29076
  1   329     -6.25397    0.25083
  1   330     -6.21223    0.20465



Forces in eV/Ang:
  0 O    -0.00018   -0.02267    1.17918
  1 Rh    0.00023   -0.00853   -0.94731
  2 Rh    0.00030   -0.00079    1.09780
  3 O    -1.20254   -0.00007   -0.63208
  4 O     1.20236   -0.00004   -0.63194
  5 O     0.00071   -0.01848   -0.66317
  6 O    -0.00045   -0.01634    0.66590
  7 Rh   -0.00016    0.00787   -0.04575
  8 Rh   -0.00031   -0.00245    0.33879
  9 O    -1.00561    0.00652    0.03748
 10 O     1.00694    0.00533    0.04099
 11 O    -0.00591   -0.03067   -0.27325
 12 O     0.00251   -0.01695   -0.00457
 13 Rh    0.00266   -0.11500   -0.00656
 14 Rh    0.00439    0.02222   -0.00267
 15 O     0.01231    0.00590    0.01300
 16 O    -0.00921    0.00542    0.00865
 17 O    -0.00804   -0.03336    0.15742
 18 O     0.00234    0.00141   -0.00093
 19 Rh   -0.00153   -0.00169    0.06506
 20 Rh    0.03583    0.07962   -0.68345
 21 O    -0.15108    0.23384    0.16035
 22 O     0.16361    0.23755    0.16374
 23 O     0.00101   -0.00168   -0.04443
 24 O    -0.00047   -0.00421    1.19793
 25 Rh    0.00040    0.00980   -0.93426
 26 Rh    0.00021    0.00048    1.08552
 27 O    -1.23143    0.01425   -0.63571
 28 O     1.23115    0.01422   -0.63557
 29 O    -0.00118    0.01912   -0.69008
 30 O    -0.00023    0.00412    0.74776
 31 Rh   -0.00107   -0.00809   -0.02489
 32 Rh    0.00422   -0.06869    0.27264
 33 O    -1.04758    0.00519    0.02241
 34 O     1.04951    0.00744    0.02689
 35 O    -0.00470   -0.02149   -0.31995
 36 O     0.00340   -0.00063   -0.04085
 37 Rh    0.00424    0.16036   -0.00528
 38 Rh    0.00448   -0.00147   -0.00566
 39 O     0.00216   -0.01254    0.00755
 40 O    -0.00327   -0.01231    0.00907
 41 O    -0.00365   -0.05291   -0.01881
 42 O     0.00997   -0.00395   -0.00299
 43 Rh    0.00559   -0.01305    0.02896
 44 Rh    0.00259    0.10905    0.00531
 45 O    -0.07303   -0.16530   -0.02033
 46 O     0.10639   -0.19007    0.06040
 47 O     0.01211    0.01800   -0.00397
 48 O    -0.00014    0.02744    1.17517
 49 Rh    0.00071   -0.00230   -0.93527
 50 Rh    0.00027    0.00029    1.09762
 51 O    -1.23183   -0.01421   -0.63520
 52 O     1.23155   -0.01420   -0.63504
 53 O    -0.00004    0.00202   -0.69880
 54 O    -0.00060    0.01316    0.66694
 55 Rh   -0.00002   -0.00128   -0.02720
 56 Rh    0.00126    0.06356    0.29102
 57 O    -1.05647   -0.01312    0.04005
 58 O     1.05876   -0.01413    0.04445
 59 O    -0.00589    0.05614   -0.29687
 60 O     0.00336    0.00181   -0.04643
 61 Rh    0.00151   -0.01509    0.01184
 62 Rh    0.00512   -0.02759   -0.01227
 63 O     0.00362    0.01172    0.00259
 64 O    -0.00305    0.01188    0.00471
 65 O    -0.00420    0.02663    0.01393
 66 O     0.00549    0.00488    0.00048
 67 Rh    0.00553    0.01473    0.03301
 68 Rh   -0.00237   -0.01475    0.04757
 69 O    -0.00412   -0.01256    0.01713
 70 O     0.01354   -0.01430    0.01802
 71 O     0.00081   -0.02473   -0.03326
 72 N     0.21241    2.36140    1.74644
 73 N    -0.25210   -2.58764   -1.64706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.336696    2.197646   23.542787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422041    3.092948   24.227515    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:59:15  -4.07   +inf  -456.221662    3      1      
iter:   2  16:02:43  -3.20  -2.73  -458.113404    3      1      
iter:   3  16:06:11  -3.50  -1.92  -456.192049    3      1      
iter:   4  16:09:35  -4.22  -3.33  -456.185724    2      1      
iter:   5  16:12:48  -4.82  -3.99  -456.187032    2      1      
iter:   6  16:16:00  -5.33  -4.11  -456.186268    2      1      
iter:   7  16:19:13  -5.74  -4.50  -456.186201    2      1      
iter:   8  16:22:25  -6.22  -4.56  -456.186181    1      1      
iter:   9  16:25:37  -6.73  -4.63  -456.186336    2      1      
iter:  10  16:28:49  -6.84  -4.53  -456.185972    2      1      
iter:  11  16:32:00  -7.19  -4.39  -456.186162    2      1      
iter:  12  16:35:13  -7.06  -4.94  -456.186176    2      1      
iter:  13  16:38:25  -7.35  -5.08  -456.186175    2      1      
iter:  14  16:41:37  -7.93  -5.18  -456.186159    2      1      

Converged after 14 iterations.

Dipole moment: (-59.383876, -37.840767, 0.162211) |e|*Ang

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

Kinetic:        +94.418025
Potential:     -251.709645
External:        +0.000000
XC:            -320.748769
Entropy (-ST):   -1.787066
Local:          +22.747762
--------------------------
Free energy:   -457.079692
Extrapolated:  -456.186159

Fermi level: -6.22753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43112    0.19656
  0   328     -6.20682    0.09965
  0   329     -6.18580    0.08826
  0   330     -6.11410    0.05408

  1   327     -6.36238    0.35284
  1   328     -6.29126    0.29073
  1   329     -6.25325    0.25065
  1   330     -6.21169    0.20466



Forces in eV/Ang:
  0 O    -0.00018   -0.02263    1.17870
  1 Rh    0.00023   -0.00846   -0.94614
  2 Rh    0.00030   -0.00075    1.09900
  3 O    -1.20287   -0.00006   -0.63177
  4 O     1.20269   -0.00003   -0.63163
  5 O     0.00070   -0.01846   -0.66308
  6 O    -0.00045   -0.01632    0.66717
  7 Rh   -0.00015    0.00794   -0.04459
  8 Rh   -0.00030   -0.00241    0.33987
  9 O    -1.00572    0.00652    0.03753
 10 O     1.00704    0.00533    0.04105
 11 O    -0.00591   -0.03066   -0.27201
 12 O     0.00255   -0.01694   -0.00361
 13 Rh    0.00249   -0.11458   -0.00535
 14 Rh    0.00439    0.02223   -0.00214
 15 O     0.01240    0.00586    0.01284
 16 O    -0.00930    0.00540    0.00850
 17 O    -0.00805   -0.03391    0.15814
 18 O     0.00233    0.00139   -0.00062
 19 Rh   -0.00154   -0.00137    0.06503
 20 Rh    0.03722    0.08050   -0.67787
 21 O    -0.15059    0.23246    0.15942
 22 O     0.16311    0.23624    0.16312
 23 O     0.00119   -0.00194   -0.04389
 24 O    -0.00047   -0.00424    1.19743
 25 Rh    0.00040    0.00977   -0.93311
 26 Rh    0.00021    0.00043    1.08670
 27 O    -1.23176    0.01423   -0.63539
 28 O     1.23148    0.01419   -0.63525
 29 O    -0.00119    0.01910   -0.69003
 30 O    -0.00023    0.00410    0.74904
 31 Rh   -0.00107   -0.00815   -0.02371
 32 Rh    0.00423   -0.06876    0.27370
 33 O    -1.04769    0.00519    0.02242
 34 O     1.04962    0.00745    0.02690
 35 O    -0.00470   -0.02150   -0.31875
 36 O     0.00342   -0.00071   -0.03971
 37 Rh    0.00407    0.16018   -0.00410
 38 Rh    0.00449   -0.00154   -0.00512
 39 O     0.00224   -0.01249    0.00736
 40 O    -0.00334   -0.01229    0.00887
 41 O    -0.00382   -0.05272   -0.01852
 42 O     0.00999   -0.00373   -0.00288
 43 Rh    0.00565   -0.01345    0.02831
 44 Rh    0.00247    0.10897    0.00421
 45 O    -0.07188   -0.16323   -0.02263
 46 O     0.10554   -0.18853    0.05890
 47 O     0.01202    0.01815   -0.00336
 48 O    -0.00014    0.02743    1.17465
 49 Rh    0.00071   -0.00233   -0.93413
 50 Rh    0.00027    0.00030    1.09881
 51 O    -1.23216   -0.01420   -0.63489
 52 O     1.23187   -0.01418   -0.63473
 53 O    -0.00004    0.00204   -0.69870
 54 O    -0.00060    0.01316    0.66826
 55 Rh   -0.00002   -0.00130   -0.02600
 56 Rh    0.00127    0.06356    0.29214
 57 O    -1.05660   -0.01312    0.04011
 58 O     1.05888   -0.01413    0.04451
 59 O    -0.00589    0.05614   -0.29565
 60 O     0.00340    0.00182   -0.04527
 61 Rh    0.00149   -0.01510    0.01295
 62 Rh    0.00512   -0.02754   -0.01165
 63 O     0.00372    0.01172    0.00246
 64 O    -0.00315    0.01188    0.00457
 65 O    -0.00427    0.02651    0.01430
 66 O     0.00552    0.00467    0.00065
 67 Rh    0.00556    0.01479    0.03285
 68 Rh   -0.00239   -0.01431    0.04762
 69 O    -0.00439   -0.01245    0.01748
 70 O     0.01380   -0.01417    0.01831
 71 O     0.00078   -0.02468   -0.03247
 72 N     0.21181    2.39229    1.79716
 73 N    -0.26015   -2.65184   -1.70725

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.338134    2.195495   23.539671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.421155    3.089486   24.227136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:30:10  -4.17   +inf  -456.192442    3      1      
iter:   2  17:33:23  -3.79  -3.03  -456.670837    3      1      
iter:   3  17:36:35  -4.02  -2.23  -456.185506    3      1      
iter:   4  17:39:47  -4.78  -3.74  -456.186871    3      1      
iter:   5  17:42:59  -5.30  -4.08  -456.185803    2      1      
iter:   6  17:46:12  -5.72  -4.44  -456.185710    2      1      
iter:   7  17:49:24  -6.17  -4.50  -456.185979    2      1      
iter:   8  17:52:36  -6.57  -4.60  -456.185849    2      1      
iter:   9  17:55:48  -7.10  -4.90  -456.185878    2      1      
iter:  10  17:59:00  -7.09  -4.96  -456.185905    2      1      
iter:  11  18:02:12  -7.55  -5.02  -456.185828    2      1      

Converged after 11 iterations.

Dipole moment: (-59.383699, -37.841641, 0.162429) |e|*Ang

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

Kinetic:        +94.355046
Potential:     -251.656789
External:        +0.000000
XC:            -320.738604
Entropy (-ST):   -1.787004
Local:          +22.748021
--------------------------
Free energy:   -457.079330
Extrapolated:  -456.185828

Fermi level: -6.22701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43064    0.19657
  0   328     -6.20635    0.09968
  0   329     -6.18533    0.08829
  0   330     -6.11357    0.05408

  1   327     -6.36191    0.35288
  1   328     -6.29071    0.29071
  1   329     -6.25258    0.25049
  1   330     -6.21115    0.20464



Forces in eV/Ang:
  0 O    -0.00018   -0.02264    1.17922
  1 Rh    0.00023   -0.00863   -0.94520
  2 Rh    0.00030   -0.00080    1.09948
  3 O    -1.20271   -0.00011   -0.63177
  4 O     1.20253   -0.00008   -0.63163
  5 O     0.00070   -0.01848   -0.66305
  6 O    -0.00046   -0.01633    0.66778
  7 Rh   -0.00015    0.00770   -0.04388
  8 Rh   -0.00028   -0.00249    0.34017
  9 O    -1.00585    0.00648    0.03812
 10 O     1.00717    0.00529    0.04164
 11 O    -0.00592   -0.03071   -0.27162
 12 O     0.00254   -0.01700   -0.00310
 13 Rh    0.00232   -0.11442   -0.00453
 14 Rh    0.00438    0.02210   -0.00122
 15 O     0.01238    0.00576    0.01338
 16 O    -0.00929    0.00533    0.00910
 17 O    -0.00793   -0.03443    0.15911
 18 O     0.00235    0.00129   -0.00099
 19 Rh   -0.00160   -0.00151    0.06613
 20 Rh    0.03895    0.08134   -0.67165
 21 O    -0.14988    0.23121    0.15881
 22 O     0.16237    0.23525    0.16314
 23 O     0.00171   -0.00197   -0.04384
 24 O    -0.00047   -0.00418    1.19803
 25 Rh    0.00040    0.00987   -0.93217
 26 Rh    0.00021    0.00054    1.08723
 27 O    -1.23161    0.01425   -0.63542
 28 O     1.23132    0.01422   -0.63527
 29 O    -0.00120    0.01916   -0.69007
 30 O    -0.00023    0.00415    0.74956
 31 Rh   -0.00107   -0.00800   -0.02302
 32 Rh    0.00425   -0.06853    0.27393
 33 O    -1.04783    0.00521    0.02301
 34 O     1.04975    0.00747    0.02749
 35 O    -0.00470   -0.02136   -0.31831
 36 O     0.00343   -0.00067   -0.03902
 37 Rh    0.00390    0.16009   -0.00330
 38 Rh    0.00446   -0.00132   -0.00434
 39 O     0.00225   -0.01240    0.00789
 40 O    -0.00335   -0.01223    0.00944
 41 O    -0.00373   -0.05245   -0.01751
 42 O     0.01001   -0.00371   -0.00315
 43 Rh    0.00567   -0.01335    0.02919
 44 Rh    0.00240    0.10906    0.00429
 45 O    -0.07063   -0.16123   -0.02403
 46 O     0.10458   -0.18729    0.05878
 47 O     0.01201    0.01818   -0.00349
 48 O    -0.00014    0.02738    1.17526
 49 Rh    0.00071   -0.00227   -0.93318
 50 Rh    0.00027    0.00023    1.09937
 51 O    -1.23200   -0.01418   -0.63484
 52 O     1.23171   -0.01416   -0.63468
 53 O    -0.00005    0.00200   -0.69874
 54 O    -0.00060    0.01312    0.66875
 55 Rh   -0.00001   -0.00121   -0.02532
 56 Rh    0.00129    0.06341    0.29242
 57 O    -1.05673   -0.01311    0.04072
 58 O     1.05901   -0.01411    0.04513
 59 O    -0.00588    0.05606   -0.29523
 60 O     0.00341    0.00175   -0.04464
 61 Rh    0.00151   -0.01503    0.01367
 62 Rh    0.00509   -0.02764   -0.01089
 63 O     0.00370    0.01174    0.00308
 64 O    -0.00313    0.01190    0.00525
 65 O    -0.00422    0.02634    0.01532
 66 O     0.00554    0.00475    0.00037
 67 Rh    0.00556    0.01481    0.03434
 68 Rh   -0.00233   -0.01404    0.04783
 69 O    -0.00459   -0.01248    0.01832
 70 O     0.01398   -0.01419    0.01923
 71 O     0.00080   -0.02469   -0.03264
 72 N     0.19922    2.41660    1.83648
 73 N    -0.26378   -2.69249   -1.74916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     N               
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.339685    2.193650   23.536500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.419685    3.086657   24.226587    ( 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  19:01:28  -4.18   +inf  -456.199043    3      1      
iter:   2  19:04:40  -3.94  -3.12  -456.470902    2      1      
iter:   3  19:07:53  -4.10  -2.30  -456.185932    2      1      
iter:   4  19:11:05  -4.90  -3.56  -456.185767    3      1      
iter:   5  19:14:17  -5.60  -4.11  -456.184965    2      1      
iter:   6  19:17:29  -5.97  -4.74  -456.184672    2      1      
iter:   7  19:20:41  -6.19  -4.38  -456.184761    2      1      
iter:   8  19:23:53  -6.67  -4.67  -456.184858    2      1      
iter:   9  19:27:05  -6.92  -4.91  -456.184970    2      1      
iter:  10  19:30:17  -7.38  -4.76  -456.184872    2      1      
iter:  11  19:33:29  -7.27  -4.49  -456.184874    2      1      
iter:  12  19:36:41  -7.44  -5.16  -456.184992    2      1      

Converged after 12 iterations.

Dipole moment: (-59.383466, -37.842139, 0.163147) |e|*Ang

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

Kinetic:        +94.251132
Potential:     -251.569407
External:        +0.000000
XC:            -320.722025
Entropy (-ST):   -1.786577
Local:          +22.748596
--------------------------
Free energy:   -457.078281
Extrapolated:  -456.184992

Fermi level: -6.22668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43041    0.19659
  0   328     -6.20605    0.09969
  0   329     -6.18498    0.08828
  0   330     -6.11326    0.05409

  1   327     -6.36156    0.35286
  1   328     -6.29038    0.29070
  1   329     -6.25215    0.25038
  1   330     -6.21083    0.20466



Forces in eV/Ang:
  0 O    -0.00018   -0.02265    1.17919
  1 Rh    0.00024   -0.00856   -0.94620
  2 Rh    0.00030   -0.00080    1.09856
  3 O    -1.20267   -0.00006   -0.63186
  4 O     1.20249   -0.00003   -0.63172
  5 O     0.00070   -0.01850   -0.66292
  6 O    -0.00046   -0.01635    0.66703
  7 Rh   -0.00014    0.00785   -0.04430
  8 Rh   -0.00027   -0.00247    0.33980
  9 O    -1.00563    0.00655    0.03792
 10 O     1.00695    0.00535    0.04144
 11 O    -0.00592   -0.03069   -0.27249
 12 O     0.00250   -0.01696   -0.00442
 13 Rh    0.00210   -0.11396   -0.00605
 14 Rh    0.00441    0.02217   -0.00253
 15 O     0.01237    0.00580    0.01298
 16 O    -0.00927    0.00539    0.00872
 17 O    -0.00794   -0.03492    0.15850
 18 O     0.00231    0.00147   -0.00109
 19 Rh   -0.00159   -0.00114    0.06353
 20 Rh    0.04094    0.08302   -0.66661
 21 O    -0.14923    0.23031    0.15699
 22 O     0.16166    0.23447    0.16171
 23 O     0.00179   -0.00184   -0.04317
 24 O    -0.00047   -0.00421    1.19796
 25 Rh    0.00040    0.00982   -0.93318
 26 Rh    0.00021    0.00052    1.08628
 27 O    -1.23155    0.01423   -0.63550
 28 O     1.23127    0.01420   -0.63535
 29 O    -0.00120    0.01911   -0.68987
 30 O    -0.00023    0.00413    0.74887
 31 Rh   -0.00106   -0.00808   -0.02344
 32 Rh    0.00426   -0.06863    0.27359
 33 O    -1.04759    0.00516    0.02284
 34 O     1.04952    0.00743    0.02732
 35 O    -0.00469   -0.02146   -0.31924
 36 O     0.00345   -0.00093   -0.03999
 37 Rh    0.00367    0.15978   -0.00489
 38 Rh    0.00447   -0.00149   -0.00564
 39 O     0.00218   -0.01241    0.00754
 40 O    -0.00328   -0.01226    0.00911
 41 O    -0.00374   -0.05238   -0.01934
 42 O     0.01003   -0.00362   -0.00335
 43 Rh    0.00572   -0.01394    0.02673
 44 Rh    0.00223    0.10851    0.00263
 45 O    -0.06953   -0.15962   -0.02669
 46 O     0.10381   -0.18628    0.05699
 47 O     0.01189    0.01790   -0.00315
 48 O    -0.00014    0.02742    1.17520
 49 Rh    0.00071   -0.00229   -0.93419
 50 Rh    0.00027    0.00027    1.09842
 51 O    -1.23196   -0.01420   -0.63493
 52 O     1.23168   -0.01419   -0.63477
 53 O    -0.00006    0.00206   -0.69859
 54 O    -0.00060    0.01316    0.66806
 55 Rh   -0.00001   -0.00126   -0.02581
 56 Rh    0.00129    0.06348    0.29210
 57 O    -1.05655   -0.01313    0.04047
 58 O     1.05882   -0.01413    0.04489
 59 O    -0.00587    0.05614   -0.29621
 60 O     0.00341    0.00188   -0.04568
 61 Rh    0.00151   -0.01502    0.01197
 62 Rh    0.00511   -0.02754   -0.01213
 63 O     0.00367    0.01173    0.00276
 64 O    -0.00311    0.01188    0.00495
 65 O    -0.00422    0.02623    0.01350
 66 O     0.00557    0.00449    0.00018
 67 Rh    0.00561    0.01496    0.03082
 68 Rh   -0.00241   -0.01365    0.04595
 69 O    -0.00421   -0.01240    0.01686
 70 O     0.01358   -0.01411    0.01765
 71 O     0.00079   -0.02456   -0.03246
 72 N     0.17499    2.46338    1.89004
 73 N    -0.25815   -2.73967   -1.80537

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.341057    2.192170   23.533631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.417904    3.084348   24.226042    ( 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  20:36:56  -4.25   +inf  -456.191796    2      1      
iter:   2  20:40:09  -3.61  -2.94  -456.924070    2      1      
iter:   3  20:43:24  -3.87  -2.14  -456.188198    2      1      
iter:   4  20:46:36  -4.62  -3.54  -456.184725    3      1      
iter:   5  20:49:48  -5.13  -3.97  -456.184040    2      1      
iter:   6  20:53:00  -5.55  -4.59  -456.183785    2      1      
iter:   7  20:56:13  -6.10  -4.50  -456.183989    2      1      
iter:   8  20:59:26  -6.37  -4.67  -456.183829    2      1      
iter:   9  21:02:38  -6.87  -4.75  -456.183915    2      1      
iter:  10  21:05:51  -7.17  -4.98  -456.183963    2      1      
iter:  11  21:09:03  -7.31  -4.97  -456.183893    2      1      
iter:  12  21:12:15  -7.57  -5.17  -456.183987    1      1      

Converged after 12 iterations.

Dipole moment: (-59.383400, -37.842589, 0.163232) |e|*Ang

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

Kinetic:        +94.156923
Potential:     -251.489902
External:        +0.000000
XC:            -320.706939
Entropy (-ST):   -1.786422
Local:          +22.749141
--------------------------
Free energy:   -457.077198
Extrapolated:  -456.183987

Fermi level: -6.22639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43018    0.19661
  0   328     -6.20580    0.09972
  0   329     -6.18473    0.08830
  0   330     -6.11296    0.05408

  1   327     -6.36129    0.35287
  1   328     -6.29007    0.29068
  1   329     -6.25175    0.25025
  1   330     -6.21052    0.20463



Forces in eV/Ang:
  0 O    -0.00018   -0.02262    1.17903
  1 Rh    0.00024   -0.00856   -0.94512
  2 Rh    0.00030   -0.00078    1.09945
  3 O    -1.20278   -0.00007   -0.63168
  4 O     1.20260   -0.00003   -0.63154
  5 O     0.00069   -0.01846   -0.66269
  6 O    -0.00046   -0.01631    0.66776
  7 Rh   -0.00014    0.00787   -0.04349
  8 Rh   -0.00025   -0.00242    0.34065
  9 O    -1.00565    0.00656    0.03848
 10 O     1.00697    0.00535    0.04200
 11 O    -0.00592   -0.03068   -0.27142
 12 O     0.00251   -0.01695   -0.00339
 13 Rh    0.00192   -0.11354   -0.00470
 14 Rh    0.00438    0.02216   -0.00185
 15 O     0.01238    0.00579    0.01294
 16 O    -0.00929    0.00541    0.00871
 17 O    -0.00790   -0.03544    0.15943
 18 O     0.00231    0.00139   -0.00046
 19 Rh   -0.00180   -0.00093    0.06417
 20 Rh    0.04298    0.08419   -0.66009
 21 O    -0.14873    0.22945    0.15653
 22 O     0.16116    0.23366    0.16156
 23 O     0.00193   -0.00189   -0.04293
 24 O    -0.00047   -0.00422    1.19783
 25 Rh    0.00040    0.00984   -0.93209
 26 Rh    0.00021    0.00048    1.08717
 27 O    -1.23167    0.01424   -0.63531
 28 O     1.23139    0.01420   -0.63517
 29 O    -0.00121    0.01909   -0.68968
 30 O    -0.00023    0.00411    0.74955
 31 Rh   -0.00106   -0.00810   -0.02262
 32 Rh    0.00428   -0.06868    0.27430
 33 O    -1.04762    0.00516    0.02334
 34 O     1.04955    0.00743    0.02782
 35 O    -0.00468   -0.02148   -0.31815
 36 O     0.00347   -0.00100   -0.03884
 37 Rh    0.00349    0.15959   -0.00346
 38 Rh    0.00444   -0.00151   -0.00506
 39 O     0.00220   -0.01236    0.00747
 40 O    -0.00331   -0.01226    0.00906
 41 O    -0.00375   -0.05219   -0.01835
 42 O     0.01004   -0.00361   -0.00279
 43 Rh    0.00552   -0.01405    0.02734
 44 Rh    0.00223    0.10841    0.00341
 45 O    -0.06838   -0.15796   -0.02814
 46 O     0.10301   -0.18512    0.05628
 47 O     0.01176    0.01783   -0.00307
 48 O    -0.00014    0.02741    1.17504
 49 Rh    0.00071   -0.00230   -0.93310
 50 Rh    0.00027    0.00028    1.09929
 51 O    -1.23207   -0.01420   -0.63476
 52 O     1.23178   -0.01419   -0.63460
 53 O    -0.00007    0.00205   -0.69839
 54 O    -0.00060    0.01313    0.66877
 55 Rh   -0.00000   -0.00127   -0.02497
 56 Rh    0.00131    0.06346    0.29285
 57 O    -1.05657   -0.01314    0.04108
 58 O     1.05883   -0.01413    0.04550
 59 O    -0.00587    0.05613   -0.29504
 60 O     0.00343    0.00185   -0.04461
 61 Rh    0.00153   -0.01510    0.01327
 62 Rh    0.00508   -0.02753   -0.01159
 63 O     0.00372    0.01171    0.00273
 64 O    -0.00316    0.01187    0.00493
 65 O    -0.00422    0.02609    0.01443
 66 O     0.00560    0.00457    0.00073
 67 Rh    0.00556    0.01482    0.03150
 68 Rh   -0.00231   -0.01329    0.04688
 69 O    -0.00436   -0.01246    0.01720
 70 O     0.01371   -0.01415    0.01802
 71 O     0.00077   -0.02444   -0.03231
 72 N     0.16145    2.50365    1.91920
 73 N    -0.24520   -2.77622   -1.85884

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.342524    2.190913   23.530672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.415740    3.082685   24.225770    ( 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  22:11:53  -4.25   +inf  -456.179130    2      1      
iter:   2  22:15:06  -4.53  -3.48  -456.243318    3      1      
iter:   3  22:18:19  -4.68  -2.73  -456.182675    2      1      
iter:   4  22:21:31  -5.25  -3.53  -456.181023    3      1      
iter:   5  22:24:56  -5.75  -4.42  -456.180739    2      1      
iter:   6  22:28:46  -5.92  -4.33  -456.180597    2      1      
iter:   7  22:32:36  -6.10  -4.28  -456.180751    2      1      
iter:   8  22:36:26  -6.45  -4.43  -456.180914    2      1      
iter:   9  22:40:16  -6.85  -4.66  -456.180991    2      1      
iter:  10  22:44:06  -7.33  -4.91  -456.180930    2      1      
iter:  11  22:47:58  -7.45  -4.62  -456.181054    2      1      

Converged after 11 iterations.

Dipole moment: (-59.383253, -37.843464, 0.164619) |e|*Ang

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

Kinetic:        +93.977560
Potential:     -251.337875
External:        +0.000000
XC:            -320.674815
Entropy (-ST):   -1.786337
Local:          +22.747244
--------------------------
Free energy:   -457.074222
Extrapolated:  -456.181054

Fermi level: -6.22551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42925    0.19659
  0   328     -6.20496    0.09973
  0   329     -6.18383    0.08829
  0   330     -6.11214    0.05411

  1   327     -6.36042    0.35288
  1   328     -6.28927    0.29076
  1   329     -6.25083    0.25021
  1   330     -6.20971    0.20470



Forces in eV/Ang:
  0 O    -0.00018   -0.02258    1.17903
  1 Rh    0.00024   -0.00835   -0.94662
  2 Rh    0.00030   -0.00067    1.09842
  3 O    -1.20263   -0.00002   -0.63207
  4 O     1.20245    0.00001   -0.63193
  5 O     0.00069   -0.01844   -0.66284
  6 O    -0.00046   -0.01628    0.66638
  7 Rh   -0.00013    0.00802   -0.04485
  8 Rh   -0.00024   -0.00228    0.33914
  9 O    -1.00575    0.00656    0.03783
 10 O     1.00707    0.00535    0.04135
 11 O    -0.00592   -0.03061   -0.27221
 12 O     0.00249   -0.01693   -0.00347
 13 Rh    0.00166   -0.11324   -0.00447
 14 Rh    0.00441    0.02226   -0.00158
 15 O     0.01240    0.00574    0.01316
 16 O    -0.00928    0.00538    0.00892
 17 O    -0.00904   -0.03590    0.15867
 18 O     0.00224    0.00149   -0.00067
 19 Rh   -0.00200   -0.00076    0.06440
 20 Rh    0.04671    0.08550   -0.65252
 21 O    -0.14827    0.22913    0.15606
 22 O     0.16072    0.23330    0.16143
 23 O     0.00163   -0.00173   -0.04271
 24 O    -0.00047   -0.00429    1.19779
 25 Rh    0.00041    0.00978   -0.93361
 26 Rh    0.00021    0.00035    1.08614
 27 O    -1.23151    0.01423   -0.63564
 28 O     1.23123    0.01420   -0.63550
 29 O    -0.00121    0.01903   -0.68978
 30 O    -0.00023    0.00406    0.74825
 31 Rh   -0.00106   -0.00810   -0.02403
 32 Rh    0.00429   -0.06883    0.27292
 33 O    -1.04773    0.00516    0.02274
 34 O     1.04965    0.00744    0.02722
 35 O    -0.00469   -0.02152   -0.31898
 36 O     0.00353   -0.00111   -0.03889
 37 Rh    0.00321    0.15944   -0.00320
 38 Rh    0.00446   -0.00160   -0.00479
 39 O     0.00215   -0.01232    0.00768
 40 O    -0.00324   -0.01224    0.00927
 41 O    -0.00359   -0.05214   -0.01831
 42 O     0.01011   -0.00357   -0.00298
 43 Rh    0.00545   -0.01439    0.02766
 44 Rh    0.00193    0.10817    0.00346
 45 O    -0.06739   -0.15696   -0.02945
 46 O     0.10230   -0.18440    0.05575
 47 O     0.01173    0.01757   -0.00328
 48 O    -0.00014    0.02744    1.17494
 49 Rh    0.00071   -0.00245   -0.93461
 50 Rh    0.00027    0.00030    1.09820
 51 O    -1.23192   -0.01425   -0.63517
 52 O     1.23163   -0.01423   -0.63501
 53 O    -0.00006    0.00209   -0.69850
 54 O    -0.00060    0.01316    0.66758
 55 Rh    0.00000   -0.00142   -0.02631
 56 Rh    0.00132    0.06347    0.29154
 57 O    -1.05668   -0.01314    0.04044
 58 O     1.05894   -0.01414    0.04487
 59 O    -0.00587    0.05612   -0.29587
 60 O     0.00350    0.00177   -0.04477
 61 Rh    0.00152   -0.01521    0.01351
 62 Rh    0.00510   -0.02754   -0.01129
 63 O     0.00373    0.01172    0.00306
 64 O    -0.00317    0.01188    0.00524
 65 O    -0.00420    0.02601    0.01448
 66 O     0.00566    0.00443    0.00057
 67 Rh    0.00565    0.01494    0.03131
 68 Rh   -0.00239   -0.01288    0.04685
 69 O    -0.00403   -0.01248    0.01731
 70 O     0.01335   -0.01418    0.01807
 71 O     0.00072   -0.02436   -0.03285
 72 N     0.17340    2.58083    1.94126
 73 N    -0.23877   -2.82721   -1.92060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.344683    2.191050   23.527839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.412729    3.081864   24.225991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:02  -4.14   +inf  -456.184187    3      1      
iter:   2  23:48:53  -3.79  -3.04  -456.647776    2      1      
iter:   3  23:52:44  -4.00  -2.24  -456.178763    2      1      
iter:   4  23:56:35  -4.78  -3.99  -456.179396    2      1      
iter:   5  00:00:25  -5.28  -4.24  -456.178654    2      1      
iter:   6  00:04:16  -5.69  -4.37  -456.178543    2      1      
iter:   7  00:08:07  -6.10  -4.31  -456.178784    2      1      
iter:   8  00:11:58  -6.24  -4.63  -456.178693    2      1      
iter:   9  00:15:49  -6.46  -4.71  -456.178842    2      1      
iter:  10  00:19:31  -7.03  -4.94  -456.178799    2      1      
iter:  11  00:22:57  -7.14  -4.95  -456.178887    2      1      
iter:  12  00:26:21  -7.63  -5.02  -456.178885    2      1      

Converged after 12 iterations.

Dipole moment: (-59.383064, -37.843491, 0.164047) |e|*Ang

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

Kinetic:        +93.873235
Potential:     -251.254213
External:        +0.000000
XC:            -320.653620
Entropy (-ST):   -1.786120
Local:          +22.748773
--------------------------
Free energy:   -457.071946
Extrapolated:  -456.178885

Fermi level: -6.22598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42981    0.19661
  0   328     -6.20546    0.09975
  0   329     -6.18432    0.08829
  0   330     -6.11264    0.05412

  1   327     -6.36092    0.35290
  1   328     -6.28975    0.29077
  1   329     -6.25118    0.25008
  1   330     -6.21020    0.20473



Forces in eV/Ang:
  0 O    -0.00018   -0.02265    1.17923
  1 Rh    0.00025   -0.00867   -0.94602
  2 Rh    0.00031   -0.00082    1.09822
  3 O    -1.20269   -0.00012   -0.63171
  4 O     1.20251   -0.00009   -0.63157
  5 O     0.00069   -0.01851   -0.66239
  6 O    -0.00047   -0.01637    0.66730
  7 Rh   -0.00012    0.00773   -0.04340
  8 Rh   -0.00022   -0.00250    0.34059
  9 O    -1.00568    0.00650    0.03848
 10 O     1.00700    0.00528    0.04200
 11 O    -0.00593   -0.03074   -0.27157
 12 O     0.00247   -0.01706   -0.00310
 13 Rh    0.00138   -0.11302   -0.00475
 14 Rh    0.00438    0.02208   -0.00195
 15 O     0.01235    0.00565    0.01307
 16 O    -0.00925    0.00534    0.00889
 17 O    -0.00855   -0.03692    0.15962
 18 O     0.00219    0.00140   -0.00041
 19 Rh   -0.00220   -0.00063    0.06442
 20 Rh    0.04922    0.08828   -0.64752
 21 O    -0.14779    0.22800    0.15508
 22 O     0.16021    0.23232    0.16107
 23 O     0.00223   -0.00209   -0.04319
 24 O    -0.00048   -0.00417    1.19805
 25 Rh    0.00041    0.00987   -0.93298
 26 Rh    0.00021    0.00054    1.08597
 27 O    -1.23159    0.01425   -0.63536
 28 O     1.23131    0.01421   -0.63522
 29 O    -0.00122    0.01916   -0.68937
 30 O    -0.00023    0.00422    0.74909
 31 Rh   -0.00105   -0.00804   -0.02254
 32 Rh    0.00431   -0.06855    0.27421
 33 O    -1.04767    0.00517    0.02335
 34 O     1.04959    0.00746    0.02783
 35 O    -0.00468   -0.02135   -0.31835
 36 O     0.00352   -0.00119   -0.03822
 37 Rh    0.00293    0.15946   -0.00347
 38 Rh    0.00442   -0.00146   -0.00520
 39 O     0.00213   -0.01224    0.00761
 40 O    -0.00324   -0.01222    0.00923
 41 O    -0.00359   -0.05190   -0.01829
 42 O     0.01010   -0.00343   -0.00279
 43 Rh    0.00529   -0.01460    0.02728
 44 Rh    0.00192    0.10817    0.00301
 45 O    -0.06579   -0.15478   -0.03268
 46 O     0.10125   -0.18317    0.05388
 47 O     0.01160    0.01780   -0.00367
 48 O    -0.00014    0.02740    1.17530
 49 Rh    0.00071   -0.00224   -0.93401
 50 Rh    0.00027    0.00026    1.09812
 51 O    -1.23197   -0.01416   -0.63478
 52 O     1.23168   -0.01415   -0.63462
 53 O    -0.00008    0.00205   -0.69811
 54 O    -0.00060    0.01310    0.66825
 55 Rh    0.00001   -0.00119   -0.02488
 56 Rh    0.00134    0.06337    0.29281
 57 O    -1.05664   -0.01309    0.04106
 58 O     1.05888   -0.01409    0.04550
 59 O    -0.00586    0.05608   -0.29530
 60 O     0.00348    0.00186   -0.04413
 61 Rh    0.00157   -0.01504    0.01322
 62 Rh    0.00506   -0.02752   -0.01174
 63 O     0.00371    0.01176    0.00302
 64 O    -0.00315    0.01192    0.00522
 65 O    -0.00416    0.02582    0.01449
 66 O     0.00568    0.00438    0.00073
 67 Rh    0.00559    0.01499    0.03105
 68 Rh   -0.00226   -0.01264    0.04687
 69 O    -0.00418   -0.01234    0.01693
 70 O     0.01347   -0.01402    0.01774
 71 O     0.00069   -0.02428   -0.03305
 72 N     0.15886    2.64307    1.99899
 73 N    -0.21446   -2.90604   -2.00425

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.346872    2.191230   23.525037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.409672    3.081083   24.226259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:05  -4.13   +inf  -456.181605    3      1      
iter:   2  01:16:32  -3.76  -3.03  -456.682690    2      1      
iter:   3  01:19:57  -3.99  -2.22  -456.177491    2      1      
iter:   4  01:23:23  -4.77  -3.89  -456.176221    2      1      
iter:   5  01:26:50  -5.26  -4.45  -456.176441    2      1      
iter:   6  01:30:16  -5.65  -4.38  -456.176009    2      1      
iter:   7  01:33:42  -6.01  -4.31  -456.176307    2      1      
iter:   8  01:37:08  -6.07  -4.70  -456.176228    2      1      
iter:   9  01:40:34  -6.43  -4.51  -456.176520    2      1      
iter:  10  01:43:59  -7.11  -4.80  -456.176416    2      1      
iter:  11  01:47:25  -7.34  -4.97  -456.176487    2      1      
iter:  12  01:50:51  -7.44  -4.81  -456.176495    2      1      

Converged after 12 iterations.

Dipole moment: (-59.382790, -37.843968, 0.164571) |e|*Ang

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

Kinetic:        +93.751620
Potential:     -251.152638
External:        +0.000000
XC:            -320.631263
Entropy (-ST):   -1.785933
Local:          +22.748752
--------------------------
Free energy:   -457.069461
Extrapolated:  -456.176495

Fermi level: -6.22549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42933    0.19662
  0   328     -6.20500    0.09977
  0   329     -6.18384    0.08830
  0   330     -6.11214    0.05412

  1   327     -6.36042    0.35290
  1   328     -6.28925    0.29076
  1   329     -6.25061    0.24999
  1   330     -6.20970    0.20472



Forces in eV/Ang:
  0 O    -0.00018   -0.02266    1.17920
  1 Rh    0.00026   -0.00870   -0.94553
  2 Rh    0.00031   -0.00085    1.09902
  3 O    -1.20273   -0.00009   -0.63151
  4 O     1.20254   -0.00006   -0.63138
  5 O     0.00069   -0.01850   -0.66195
  6 O    -0.00047   -0.01636    0.66721
  7 Rh   -0.00012    0.00767   -0.04396
  8 Rh   -0.00020   -0.00252    0.33971
  9 O    -1.00565    0.00653    0.03827
 10 O     1.00697    0.00531    0.04179
 11 O    -0.00594   -0.03071   -0.27150
 12 O     0.00244   -0.01707   -0.00315
 13 Rh    0.00102   -0.11270   -0.00374
 14 Rh    0.00442    0.02209   -0.00142
 15 O     0.01237    0.00568    0.01306
 16 O    -0.00926    0.00540    0.00889
 17 O    -0.00877   -0.03783    0.16026
 18 O     0.00216    0.00152   -0.00026
 19 Rh   -0.00223   -0.00053    0.06272
 20 Rh    0.05235    0.09052   -0.64493
 21 O    -0.14725    0.22728    0.15347
 22 O     0.15960    0.23171    0.16004
 23 O     0.00250   -0.00211   -0.04347
 24 O    -0.00048   -0.00415    1.19803
 25 Rh    0.00042    0.00990   -0.93248
 26 Rh    0.00021    0.00063    1.08677
 27 O    -1.23161    0.01425   -0.63517
 28 O     1.23132    0.01421   -0.63503
 29 O    -0.00123    0.01914   -0.68897
 30 O    -0.00023    0.00420    0.74897
 31 Rh   -0.00105   -0.00796   -0.02308
 32 Rh    0.00433   -0.06845    0.27337
 33 O    -1.04760    0.00518    0.02315
 34 O     1.04953    0.00748    0.02763
 35 O    -0.00467   -0.02135   -0.31828
 36 O     0.00356   -0.00122   -0.03808
 37 Rh    0.00256    0.15955   -0.00245
 38 Rh    0.00444   -0.00143   -0.00475
 39 O     0.00213   -0.01220    0.00757
 40 O    -0.00321   -0.01222    0.00919
 41 O    -0.00354   -0.05186   -0.01846
 42 O     0.01017   -0.00348   -0.00269
 43 Rh    0.00546   -0.01483    0.02522
 44 Rh    0.00150    0.10839    0.00039
 45 O    -0.06425   -0.15303   -0.03582
 46 O     0.10010   -0.18219    0.05210
 47 O     0.01160    0.01780   -0.00400
 48 O    -0.00014    0.02738    1.17526
 49 Rh    0.00071   -0.00224   -0.93356
 50 Rh    0.00027    0.00019    1.09891
 51 O    -1.23202   -0.01419   -0.63457
 52 O     1.23174   -0.01417   -0.63441
 53 O    -0.00008    0.00207   -0.69771
 54 O    -0.00060    0.01310    0.66813
 55 Rh    0.00002   -0.00119   -0.02544
 56 Rh    0.00135    0.06326    0.29205
 57 O    -1.05662   -0.01312    0.04087
 58 O     1.05885   -0.01412    0.04533
 59 O    -0.00585    0.05605   -0.29520
 60 O     0.00352    0.00175   -0.04409
 61 Rh    0.00155   -0.01509    0.01399
 62 Rh    0.00508   -0.02758   -0.01134
 63 O     0.00371    0.01171    0.00305
 64 O    -0.00316    0.01187    0.00525
 65 O    -0.00416    0.02578    0.01426
 66 O     0.00574    0.00431    0.00090
 67 Rh    0.00572    0.01508    0.02923
 68 Rh   -0.00237   -0.01246    0.04470
 69 O    -0.00404   -0.01239    0.01608
 70 O     0.01329   -0.01409    0.01682
 71 O     0.00069   -0.02427   -0.03347
 72 N     0.14867    2.71116    2.05138
 73 N    -0.19693   -2.95418   -2.07262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.349232    2.191784   23.522471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.406424    3.080444   24.226720    ( 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  02:44:55  -4.09   +inf  -456.190089    2      1      
iter:   2  02:48:21  -3.41  -2.84  -457.323959    3      1      
iter:   3  02:51:47  -3.67  -2.04  -456.180691    2      1      
iter:   4  02:55:13  -4.42  -3.43  -456.175506    3      1      
iter:   5  02:58:40  -4.93  -3.92  -456.174759    2      1      
iter:   6  03:02:07  -5.37  -4.32  -456.174431    2      1      
iter:   7  03:05:32  -5.87  -4.34  -456.174532    2      1      
iter:   8  03:08:59  -6.14  -4.65  -456.174381    2      1      
iter:   9  03:12:25  -6.43  -4.57  -456.174607    2      1      
iter:  10  03:15:51  -6.68  -4.80  -456.174547    2      1      
iter:  11  03:19:18  -7.06  -5.05  -456.174643    2      1      
iter:  12  03:22:44  -7.57  -4.83  -456.174624    2      1      

Converged after 12 iterations.

Dipole moment: (-59.382618, -37.844038, 0.164142) |e|*Ang

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

Kinetic:        +93.641360
Potential:     -251.059781
External:        +0.000000
XC:            -320.612264
Entropy (-ST):   -1.785798
Local:          +22.748959
--------------------------
Free energy:   -457.067523
Extrapolated:  -456.174624

Fermi level: -6.22584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42975    0.19663
  0   328     -6.20540    0.09979
  0   329     -6.18421    0.08831
  0   330     -6.11253    0.05413

  1   327     -6.36081    0.35292
  1   328     -6.28963    0.29079
  1   329     -6.25086    0.24987
  1   330     -6.21009    0.20476



Forces in eV/Ang:
  0 O    -0.00018   -0.02261    1.17927
  1 Rh    0.00026   -0.00864   -0.94555
  2 Rh    0.00031   -0.00081    1.09834
  3 O    -1.20276   -0.00008   -0.63168
  4 O     1.20257   -0.00004   -0.63154
  5 O     0.00068   -0.01847   -0.66240
  6 O    -0.00048   -0.01632    0.66717
  7 Rh   -0.00011    0.00779   -0.04366
  8 Rh   -0.00018   -0.00245    0.34041
  9 O    -1.00564    0.00658    0.03856
 10 O     1.00695    0.00535    0.04208
 11 O    -0.00595   -0.03067   -0.27157
 12 O     0.00242   -0.01704   -0.00308
 13 Rh    0.00072   -0.11227   -0.00412
 14 Rh    0.00438    0.02209   -0.00172
 15 O     0.01231    0.00565    0.01293
 16 O    -0.00921    0.00543    0.00881
 17 O    -0.00842   -0.03893    0.16057
 18 O     0.00215    0.00141    0.00002
 19 Rh   -0.00238   -0.00031    0.06464
 20 Rh    0.05520    0.09356   -0.63827
 21 O    -0.14701    0.22634    0.15378
 22 O     0.15925    0.23102    0.16114
 23 O     0.00316   -0.00202   -0.04217
 24 O    -0.00048   -0.00422    1.19809
 25 Rh    0.00042    0.00987   -0.93252
 26 Rh    0.00021    0.00054    1.08608
 27 O    -1.23164    0.01423   -0.63532
 28 O     1.23135    0.01419   -0.63518
 29 O    -0.00124    0.01910   -0.68935
 30 O    -0.00023    0.00415    0.74896
 31 Rh   -0.00104   -0.00805   -0.02276
 32 Rh    0.00435   -0.06861    0.27394
 33 O    -1.04761    0.00513    0.02340
 34 O     1.04953    0.00743    0.02788
 35 O    -0.00466   -0.02142   -0.31833
 36 O     0.00356   -0.00148   -0.03781
 37 Rh    0.00225    0.15947   -0.00294
 38 Rh    0.00440   -0.00148   -0.00504
 39 O     0.00207   -0.01217    0.00742
 40 O    -0.00317   -0.01227    0.00908
 41 O    -0.00351   -0.05169   -0.01824
 42 O     0.01016   -0.00327   -0.00251
 43 Rh    0.00532   -0.01508    0.02726
 44 Rh    0.00150    0.10787    0.00288
 45 O    -0.06332   -0.15102   -0.03707
 46 O     0.09975   -0.18132    0.05239
 47 O     0.01144    0.01766   -0.00282
 48 O    -0.00014    0.02740    1.17532
 49 Rh    0.00071   -0.00227   -0.93353
 50 Rh    0.00027    0.00025    1.09822
 51 O    -1.23204   -0.01419   -0.63474
 52 O     1.23175   -0.01417   -0.63458
 53 O    -0.00009    0.00209   -0.69807
 54 O    -0.00060    0.01311    0.66815
 55 Rh    0.00003   -0.00122   -0.02514
 56 Rh    0.00137    0.06331    0.29266
 57 O    -1.05663   -0.01313    0.04115
 58 O     1.05886   -0.01413    0.04561
 59 O    -0.00585    0.05608   -0.29527
 60 O     0.00352    0.00181   -0.04383
 61 Rh    0.00159   -0.01504    0.01360
 62 Rh    0.00505   -0.02754   -0.01153
 63 O     0.00365    0.01172    0.00297
 64 O    -0.00310    0.01189    0.00517
 65 O    -0.00413    0.02566    0.01452
 66 O     0.00576    0.00421    0.00107
 67 Rh    0.00564    0.01507    0.03087
 68 Rh   -0.00224   -0.01202    0.04712
 69 O    -0.00417   -0.01235    0.01709
 70 O     0.01340   -0.01398    0.01786
 71 O     0.00068   -0.02421   -0.03235
 72 N     0.12961    2.75549    2.11347
 73 N    -0.17971   -2.99817   -2.12996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.351729    2.192882   23.520434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.402910    3.079898   24.227179    ( 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  04:10:55  -4.08   +inf  -456.188506    2      1      
iter:   2  04:14:21  -3.45  -2.86  -457.225459    3      1      
iter:   3  04:17:47  -3.68  -2.06  -456.181228    2      1      
iter:   4  04:21:12  -4.43  -3.43  -456.176146    3      1      
iter:   5  04:24:38  -4.94  -3.82  -456.175204    2      1      
iter:   6  04:28:05  -5.39  -4.52  -456.174939    2      1      
iter:   7  04:31:32  -5.89  -4.65  -456.175009    2      1      
iter:   8  04:34:58  -6.19  -4.67  -456.174807    2      1      
iter:   9  04:38:24  -6.53  -4.79  -456.174931    2      1      
iter:  10  04:41:51  -6.84  -4.85  -456.174836    2      1      
iter:  11  04:45:16  -7.21  -5.15  -456.174915    2      1      
iter:  12  04:48:42  -7.51  -5.09  -456.174901    2      1      

Converged after 12 iterations.

Dipole moment: (-59.382231, -37.844495, 0.164397) |e|*Ang

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

Kinetic:        +93.651135
Potential:     -251.066134
External:        +0.000000
XC:            -320.616629
Entropy (-ST):   -1.785842
Local:          +22.749648
--------------------------
Free energy:   -457.067822
Extrapolated:  -456.174901

Fermi level: -6.22527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42922    0.19664
  0   328     -6.20486    0.09981
  0   329     -6.18369    0.08834
  0   330     -6.11195    0.05412

  1   327     -6.36029    0.35295
  1   328     -6.28902    0.29075
  1   329     -6.25018    0.24975
  1   330     -6.20951    0.20474



Forces in eV/Ang:
  0 O    -0.00018   -0.02260    1.17870
  1 Rh    0.00027   -0.00865   -0.94486
  2 Rh    0.00031   -0.00080    1.09954
  3 O    -1.20281   -0.00008   -0.63177
  4 O     1.20263   -0.00004   -0.63163
  5 O     0.00068   -0.01846   -0.66262
  6 O    -0.00048   -0.01631    0.66836
  7 Rh   -0.00010    0.00779   -0.04290
  8 Rh   -0.00015   -0.00242    0.34090
  9 O    -1.00579    0.00658    0.03889
 10 O     1.00710    0.00534    0.04241
 11 O    -0.00595   -0.03064   -0.27088
 12 O     0.00242   -0.01707   -0.00291
 13 Rh    0.00035   -0.11190   -0.00286
 14 Rh    0.00440    0.02212   -0.00071
 15 O     0.01230    0.00563    0.01318
 16 O    -0.00922    0.00544    0.00911
 17 O    -0.00768   -0.03981    0.16167
 18 O     0.00219    0.00138    0.00006
 19 Rh   -0.00228   -0.00020    0.06514
 20 Rh    0.05733    0.09398   -0.64013
 21 O    -0.14672    0.22514    0.15363
 22 O     0.15882    0.23019    0.16185
 23 O     0.00415   -0.00245   -0.04215
 24 O    -0.00048   -0.00421    1.19754
 25 Rh    0.00042    0.00989   -0.93181
 26 Rh    0.00021    0.00055    1.08729
 27 O    -1.23170    0.01423   -0.63540
 28 O     1.23141    0.01419   -0.63526
 29 O    -0.00125    0.01911   -0.68962
 30 O    -0.00022    0.00415    0.75013
 31 Rh   -0.00104   -0.00802   -0.02195
 32 Rh    0.00438   -0.06862    0.27445
 33 O    -1.04776    0.00513    0.02372
 34 O     1.04969    0.00744    0.02821
 35 O    -0.00465   -0.02141   -0.31763
 36 O     0.00355   -0.00147   -0.03753
 37 Rh    0.00188    0.15966   -0.00185
 38 Rh    0.00439   -0.00153   -0.00409
 39 O     0.00206   -0.01211    0.00767
 40 O    -0.00317   -0.01227    0.00936
 41 O    -0.00363   -0.05164   -0.01790
 42 O     0.01018   -0.00317   -0.00251
 43 Rh    0.00556   -0.01513    0.02617
 44 Rh    0.00127    0.10904   -0.00098
 45 O    -0.06164   -0.14868   -0.03970
 46 O     0.09856   -0.18032    0.05148
 47 O     0.01131    0.01800   -0.00251
 48 O    -0.00014    0.02738    1.17475
 49 Rh    0.00071   -0.00229   -0.93285
 50 Rh    0.00027    0.00023    1.09942
 51 O    -1.23210   -0.01419   -0.63482
 52 O     1.23181   -0.01417   -0.63466
 53 O    -0.00011    0.00208   -0.69832
 54 O    -0.00059    0.01310    0.66934
 55 Rh    0.00004   -0.00125   -0.02434
 56 Rh    0.00139    0.06326    0.29322
 57 O    -1.05679   -0.01313    0.04147
 58 O     1.05900   -0.01413    0.04594
 59 O    -0.00583    0.05604   -0.29457
 60 O     0.00353    0.00178   -0.04351
 61 Rh    0.00159   -0.01503    0.01470
 62 Rh    0.00504   -0.02753   -0.01059
 63 O     0.00365    0.01171    0.00326
 64 O    -0.00309    0.01187    0.00548
 65 O    -0.00415    0.02555    0.01490
 66 O     0.00580    0.00412    0.00104
 67 Rh    0.00568    0.01505    0.03166
 68 Rh   -0.00225   -0.01190    0.04646
 69 O    -0.00442   -0.01229    0.01822
 70 O     0.01364   -0.01389    0.01895
 71 O     0.00071   -0.02422   -0.03164
 72 N     0.10138    2.74867    2.13434
 73 N    -0.15437   -2.98285   -2.13718

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.354251    2.194496   23.518898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.399304    3.079373   24.227650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:23  -4.09   +inf  -456.176151    3      1      
iter:   2  05:36:50  -4.57  -3.51  -456.187418    3      1      
iter:   3  05:40:17  -4.90  -3.23  -456.176921    3      1      
iter:   4  05:43:44  -5.35  -3.78  -456.178065    2      1      
iter:   5  05:47:10  -5.74  -4.11  -456.177792    2      1      
iter:   6  05:50:36  -5.86  -4.41  -456.177658    2      1      
iter:   7  05:54:03  -5.91  -4.64  -456.177628    2      1      
iter:   8  05:57:29  -6.23  -4.65  -456.177421    2      1      
iter:   9  06:00:56  -6.69  -4.84  -456.177482    2      1      
iter:  10  06:04:23  -7.09  -4.91  -456.177518    2      1      
iter:  11  06:07:50  -7.28  -4.83  -456.177342    2      1      
iter:  12  06:11:17  -7.44  -4.79  -456.177456    2      1      

Converged after 12 iterations.

Dipole moment: (-59.382018, -37.844834, 0.164423) |e|*Ang

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

Kinetic:        +93.792645
Potential:     -251.184934
External:        +0.000000
XC:            -320.642751
Entropy (-ST):   -1.785779
Local:          +22.750472
--------------------------
Free energy:   -457.070345
Extrapolated:  -456.177456

Fermi level: -6.22532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42923    0.19663
  0   328     -6.20494    0.09983
  0   329     -6.18375    0.08835
  0   330     -6.11204    0.05414

  1   327     -6.36035    0.35297
  1   328     -6.28913    0.29081
  1   329     -6.25015    0.24967
  1   330     -6.20961    0.20480



Forces in eV/Ang:
  0 O    -0.00019   -0.02266    1.17909
  1 Rh    0.00027   -0.00882   -0.94584
  2 Rh    0.00032   -0.00087    1.09888
  3 O    -1.20277   -0.00009   -0.63211
  4 O     1.20258   -0.00005   -0.63198
  5 O     0.00067   -0.01850   -0.66298
  6 O    -0.00048   -0.01636    0.66719
  7 Rh   -0.00009    0.00759   -0.04442
  8 Rh   -0.00013   -0.00254    0.33943
  9 O    -1.00585    0.00658    0.03800
 10 O     1.00715    0.00534    0.04152
 11 O    -0.00596   -0.03072   -0.27212
 12 O     0.00242   -0.01706   -0.00349
 13 Rh   -0.00003   -0.11195   -0.00418
 14 Rh    0.00438    0.02203   -0.00120
 15 O     0.01218    0.00561    0.01287
 16 O    -0.00907    0.00547    0.00884
 17 O    -0.00936   -0.04118    0.16139
 18 O     0.00198    0.00132   -0.00088
 19 Rh   -0.00290   -0.00003    0.06500
 20 Rh    0.06317    0.09817   -0.63711
 21 O    -0.14604    0.22498    0.15306
 22 O     0.15822    0.22955    0.16151
 23 O     0.00364   -0.00247   -0.04340
 24 O    -0.00048   -0.00415    1.19794
 25 Rh    0.00043    0.00995   -0.93280
 26 Rh    0.00021    0.00067    1.08666
 27 O    -1.23164    0.01424   -0.63578
 28 O     1.23135    0.01420   -0.63564
 29 O    -0.00125    0.01914   -0.68995
 30 O    -0.00023    0.00420    0.74894
 31 Rh   -0.00103   -0.00792   -0.02353
 32 Rh    0.00440   -0.06848    0.27294
 33 O    -1.04781    0.00511    0.02291
 34 O     1.04973    0.00743    0.02740
 35 O    -0.00464   -0.02135   -0.31894
 36 O     0.00367   -0.00178   -0.03789
 37 Rh    0.00150    0.15999   -0.00327
 38 Rh    0.00437   -0.00145   -0.00453
 39 O     0.00196   -0.01207    0.00740
 40 O    -0.00304   -0.01229    0.00912
 41 O    -0.00348   -0.05148   -0.01858
 42 O     0.01026   -0.00307   -0.00337
 43 Rh    0.00515   -0.01539    0.02567
 44 Rh    0.00089    0.10887   -0.00221
 45 O    -0.06094   -0.14841   -0.04167
 46 O     0.09837   -0.18003    0.05054
 47 O     0.01154    0.01815   -0.00362
 48 O    -0.00014    0.02738    1.17522
 49 Rh    0.00071   -0.00218   -0.93386
 50 Rh    0.00027    0.00018    1.09882
 51 O    -1.23204   -0.01419   -0.63514
 52 O     1.23175   -0.01417   -0.63498
 53 O    -0.00011    0.00211   -0.69872
 54 O    -0.00060    0.01311    0.66805
 55 Rh    0.00004   -0.00114   -0.02596
 56 Rh    0.00141    0.06318    0.29169
 57 O    -1.05684   -0.01311    0.04063
 58 O     1.05904   -0.01411    0.04512
 59 O    -0.00583    0.05605   -0.29595
 60 O     0.00363    0.00183   -0.04393
 61 Rh    0.00163   -0.01486    0.01338
 62 Rh    0.00502   -0.02754   -0.01105
 63 O     0.00353    0.01170    0.00302
 64 O    -0.00299    0.01186    0.00528
 65 O    -0.00413    0.02546    0.01429
 66 O     0.00586    0.00407    0.00016
 67 Rh    0.00576    0.01511    0.03146
 68 Rh   -0.00219   -0.01196    0.04553
 69 O    -0.00424   -0.01206    0.01793
 70 O     0.01334   -0.01372    0.01879
 71 O     0.00060   -0.02432   -0.03275
 72 N     0.08903    2.70284    2.08331
 73 N    -0.14148   -2.91079   -2.11363

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.357023    2.196606   23.517438    ( 0.0000,  0.0000,  0.0000)
  73 N      3.395584    3.078792   24.228043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:06  -4.02   +inf  -456.180386    3      1      
iter:   2  06:59:32  -4.52  -3.63  -456.217066    3      1      
iter:   3  07:02:59  -4.79  -2.86  -456.182430    2      1      
iter:   4  07:06:25  -5.26  -3.85  -456.181973    2      1      
iter:   5  07:09:51  -5.66  -4.16  -456.182255    2      1      
iter:   6  07:13:16  -5.75  -4.20  -456.181894    2      1      
iter:   7  07:16:42  -5.69  -4.47  -456.181797    2      1      
iter:   8  07:20:07  -5.89  -4.52  -456.181275    2      1      
iter:   9  07:23:32  -6.69  -4.45  -456.181680    2      1      
iter:  10  07:26:57  -7.07  -4.64  -456.181518    2      1      
iter:  11  07:30:23  -7.29  -4.67  -456.181503    2      1      
iter:  12  07:33:49  -7.35  -4.77  -456.181547    2      1      
iter:  13  07:37:14  -7.35  -4.98  -456.181560    2      1      
iter:  14  07:40:40  -7.60  -4.97  -456.181607    2      1      

Converged after 14 iterations.

Dipole moment: (-59.381826, -37.845145, 0.164306) |e|*Ang

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

Kinetic:        +93.919091
Potential:     -251.281605
External:        +0.000000
XC:            -320.677437
Entropy (-ST):   -1.785553
Local:          +22.751120
--------------------------
Free energy:   -457.074383
Extrapolated:  -456.181607

Fermi level: -6.22539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42941    0.19666
  0   328     -6.20503    0.09984
  0   329     -6.18385    0.08836
  0   330     -6.11210    0.05414

  1   327     -6.36043    0.35297
  1   328     -6.28917    0.29078
  1   329     -6.25009    0.24953
  1   330     -6.20966    0.20479



Forces in eV/Ang:
  0 O    -0.00019   -0.02265    1.17903
  1 Rh    0.00028   -0.00876   -0.94554
  2 Rh    0.00032   -0.00087    1.09863
  3 O    -1.20284   -0.00010   -0.63219
  4 O     1.20264   -0.00006   -0.63206
  5 O     0.00067   -0.01854   -0.66287
  6 O    -0.00048   -0.01638    0.66762
  7 Rh   -0.00008    0.00764   -0.04355
  8 Rh   -0.00010   -0.00257    0.34012
  9 O    -1.00579    0.00656    0.03827
 10 O     1.00710    0.00531    0.04178
 11 O    -0.00596   -0.03076   -0.27195
 12 O     0.00243   -0.01713   -0.00369
 13 Rh   -0.00045   -0.11152   -0.00459
 14 Rh    0.00439    0.02191   -0.00206
 15 O     0.01212    0.00555    0.01252
 16 O    -0.00901    0.00546    0.00851
 17 O    -0.00967   -0.04293    0.16138
 18 O     0.00189    0.00126   -0.00080
 19 Rh   -0.00312    0.00004    0.06604
 20 Rh    0.06675    0.10181   -0.63423
 21 O    -0.14595    0.22494    0.15389
 22 O     0.15810    0.22940    0.16280
 23 O     0.00378   -0.00190   -0.04181
 24 O    -0.00048   -0.00417    1.19788
 25 Rh    0.00043    0.00989   -0.93252
 26 Rh    0.00021    0.00064    1.08639
 27 O    -1.23171    0.01424   -0.63586
 28 O     1.23141    0.01420   -0.63572
 29 O    -0.00126    0.01920   -0.68984
 30 O    -0.00023    0.00421    0.74943
 31 Rh   -0.00103   -0.00799   -0.02270
 32 Rh    0.00443   -0.06854    0.27362
 33 O    -1.04773    0.00513    0.02314
 34 O     1.04965    0.00746    0.02762
 35 O    -0.00464   -0.02131   -0.31873
 36 O     0.00373   -0.00183   -0.03804
 37 Rh    0.00107    0.16003   -0.00377
 38 Rh    0.00437   -0.00137   -0.00538
 39 O     0.00191   -0.01201    0.00694
 40 O    -0.00298   -0.01230    0.00866
 41 O    -0.00346   -0.05114   -0.01887
 42 O     0.01033   -0.00296   -0.00330
 43 Rh    0.00508   -0.01562    0.02729
 44 Rh    0.00054    0.10865    0.00071
 45 O    -0.06063   -0.14746   -0.04109
 46 O     0.09865   -0.17980    0.05251
 47 O     0.01150    0.01760   -0.00220
 48 O    -0.00014    0.02739    1.17515
 49 Rh    0.00071   -0.00219   -0.93353
 50 Rh    0.00027    0.00022    1.09858
 51 O    -1.23211   -0.01417   -0.63523
 52 O     1.23182   -0.01416   -0.63507
 53 O    -0.00012    0.00212   -0.69864
 54 O    -0.00060    0.01311    0.66856
 55 Rh    0.00005   -0.00113   -0.02506
 56 Rh    0.00144    0.06321    0.29248
 57 O    -1.05682   -0.01311    0.04091
 58 O     1.05900   -0.01410    0.04541
 59 O    -0.00582    0.05606   -0.29573
 60 O     0.00370    0.00167   -0.04419
 61 Rh    0.00163   -0.01480    0.01286
 62 Rh    0.00501   -0.02751   -0.01182
 63 O     0.00351    0.01173    0.00271
 64 O    -0.00297    0.01190    0.00498
 65 O    -0.00416    0.02535    0.01381
 66 O     0.00592    0.00403    0.00027
 67 Rh    0.00580    0.01520    0.03212
 68 Rh   -0.00222   -0.01164    0.04747
 69 O    -0.00421   -0.01222    0.01862
 70 O     0.01330   -0.01390    0.01942
 71 O     0.00054   -0.02428   -0.03173
 72 N     0.06344    2.58405    2.01862
 73 N    -0.10025   -2.80499   -2.04845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.360126    2.199047   23.516176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.391835    3.078102   24.228369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:18:59  -3.96   +inf  -456.185475    3      1      
iter:   2  08:22:24  -4.19  -3.27  -456.288504    3      1      
iter:   3  08:25:50  -4.40  -2.63  -456.195845    3      1      
iter:   4  08:29:16  -4.83  -3.08  -456.187876    3      1      
iter:   5  08:32:42  -5.44  -4.00  -456.187772    2      1      
iter:   6  08:36:08  -5.67  -4.07  -456.187211    2      1      
iter:   7  08:39:33  -5.54  -4.49  -456.187164    2      1      
iter:   8  08:42:59  -5.90  -4.46  -456.186918    2      1      
iter:   9  08:46:25  -6.49  -4.65  -456.187008    2      1      
iter:  10  08:49:51  -6.78  -4.65  -456.186815    2      1      
iter:  11  08:53:16  -7.18  -4.77  -456.186797    2      1      
iter:  12  08:56:42  -7.32  -4.65  -456.187034    2      1      
iter:  13  09:00:09  -7.38  -4.54  -456.186914    2      1      
iter:  14  09:03:34  -7.49  -5.03  -456.186973    2      1      

Converged after 14 iterations.

Dipole moment: (-59.381524, -37.845558, 0.164727) |e|*Ang

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

Kinetic:        +94.190705
Potential:     -251.504755
External:        +0.000000
XC:            -320.732475
Entropy (-ST):   -1.785366
Local:          +22.752236
--------------------------
Free energy:   -457.079657
Extrapolated:  -456.186973

Fermi level: -6.22536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42931    0.19664
  0   328     -6.20504    0.09986
  0   329     -6.18380    0.08835
  0   330     -6.11213    0.05416

  1   327     -6.36038    0.35296
  1   328     -6.28925    0.29089
  1   329     -6.25001    0.24947
  1   330     -6.20970    0.20486



Forces in eV/Ang:
  0 O    -0.00019   -0.02265    1.17888
  1 Rh    0.00029   -0.00873   -0.94651
  2 Rh    0.00032   -0.00087    1.09790
  3 O    -1.20271   -0.00011   -0.63215
  4 O     1.20252   -0.00007   -0.63202
  5 O     0.00067   -0.01855   -0.66257
  6 O    -0.00049   -0.01639    0.66665
  7 Rh   -0.00006    0.00765   -0.04491
  8 Rh   -0.00008   -0.00255    0.33882
  9 O    -1.00576    0.00654    0.03799
 10 O     1.00706    0.00528    0.04151
 11 O    -0.00598   -0.03076   -0.27235
 12 O     0.00237   -0.01712   -0.00356
 13 Rh   -0.00087   -0.11148   -0.00443
 14 Rh    0.00439    0.02187   -0.00170
 15 O     0.01200    0.00551    0.01252
 16 O    -0.00889    0.00547    0.00855
 17 O    -0.00982   -0.04446    0.16226
 18 O     0.00180    0.00122   -0.00058
 19 Rh   -0.00340    0.00001    0.06491
 20 Rh    0.07102    0.10500   -0.63569
 21 O    -0.14544    0.22448    0.15322
 22 O     0.15752    0.22901    0.16286
 23 O     0.00431   -0.00198   -0.04216
 24 O    -0.00048   -0.00417    1.19770
 25 Rh    0.00044    0.00987   -0.93349
 26 Rh    0.00021    0.00060    1.08565
 27 O    -1.23158    0.01424   -0.63582
 28 O     1.23129    0.01419   -0.63568
 29 O    -0.00127    0.01922   -0.68952
 30 O    -0.00023    0.00420    0.74849
 31 Rh   -0.00102   -0.00801   -0.02406
 32 Rh    0.00445   -0.06866    0.27229
 33 O    -1.04772    0.00511    0.02288
 34 O     1.04964    0.00745    0.02737
 35 O    -0.00462   -0.02132   -0.31911
 36 O     0.00375   -0.00223   -0.03760
 37 Rh    0.00067    0.16049   -0.00371
 38 Rh    0.00435   -0.00139   -0.00506
 39 O     0.00181   -0.01197    0.00698
 40 O    -0.00288   -0.01232    0.00873
 41 O    -0.00334   -0.05105   -0.01958
 42 O     0.01033   -0.00299   -0.00306
 43 Rh    0.00490   -0.01570    0.02541
 44 Rh    0.00035    0.10903   -0.00126
 45 O    -0.05955   -0.14635   -0.04390
 46 O     0.09828   -0.17977    0.05164
 47 O     0.01146    0.01766   -0.00257
 48 O    -0.00014    0.02741    1.17496
 49 Rh    0.00072   -0.00219   -0.93450
 50 Rh    0.00027    0.00025    1.09783
 51 O    -1.23197   -0.01415   -0.63521
 52 O     1.23168   -0.01414   -0.63505
 53 O    -0.00013    0.00214   -0.69828
 54 O    -0.00060    0.01313    0.66765
 55 Rh    0.00006   -0.00111   -0.02642
 56 Rh    0.00145    0.06325    0.29118
 57 O    -1.05676   -0.01306    0.04064
 58 O     1.05893   -0.01405    0.04516
 59 O    -0.00581    0.05607   -0.29614
 60 O     0.00370    0.00185   -0.04376
 61 Rh    0.00168   -0.01467    0.01302
 62 Rh    0.00500   -0.02747   -0.01151
 63 O     0.00342    0.01174    0.00273
 64 O    -0.00289    0.01191    0.00499
 65 O    -0.00409    0.02529    0.01321
 66 O     0.00596    0.00407    0.00055
 67 Rh    0.00580    0.01529    0.03079
 68 Rh   -0.00214   -0.01169    0.04679
 69 O    -0.00398   -0.01200    0.01808
 70 O     0.01298   -0.01363    0.01894
 71 O     0.00051   -0.02424   -0.03209
 72 N     0.04765    2.42231    1.91894
 73 N    -0.06771   -2.66663   -1.95233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.363509    2.201682   23.514937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.388149    3.077087   24.228151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:38:21  -3.87   +inf  -456.237089    3      1      
iter:   2  09:41:51  -3.06  -2.67  -458.735078    3      1      
iter:   3  09:45:17  -3.39  -1.87  -456.218688    2      1      
iter:   4  09:48:43  -4.01  -3.02  -456.198621    3      1      
iter:   5  09:52:10  -4.60  -3.48  -456.196182    2      1      
iter:   6  09:55:36  -5.01  -3.87  -456.195164    2      1      
iter:   7  09:59:02  -5.38  -4.14  -456.195040    2      1      
iter:   8  10:02:28  -5.60  -3.96  -456.194312    2      1      
iter:   9  10:05:54  -5.97  -4.35  -456.194141    2      1      
iter:  10  10:09:21  -6.39  -4.36  -456.194133    2      1      
iter:  11  10:12:47  -6.46  -4.68  -456.193957    2      1      
iter:  12  10:16:13  -7.12  -4.68  -456.194167    2      1      
iter:  13  10:19:40  -7.12  -4.73  -456.194028    2      1      
iter:  14  10:23:06  -7.11  -4.75  -456.194197    2      1      
iter:  15  10:26:32  -7.40  -4.78  -456.194144    2      1      

Converged after 15 iterations.

Dipole moment: (-59.381156, -37.846647, 0.165960) |e|*Ang

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

Kinetic:        +94.522236
Potential:     -251.769416
External:        +0.000000
XC:            -320.806994
Entropy (-ST):   -1.785139
Local:          +22.752600
--------------------------
Free energy:   -457.086714
Extrapolated:  -456.194144

Fermi level: -6.22413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42819    0.19667
  0   328     -6.20381    0.09986
  0   329     -6.18260    0.08837
  0   330     -6.11087    0.05415

  1   327     -6.35916    0.35297
  1   328     -6.28796    0.29083
  1   329     -6.24867    0.24935
  1   330     -6.20844    0.20482



Forces in eV/Ang:
  0 O    -0.00019   -0.02262    1.17901
  1 Rh    0.00030   -0.00872   -0.94571
  2 Rh    0.00032   -0.00087    1.09827
  3 O    -1.20288   -0.00009   -0.63220
  4 O     1.20269   -0.00004   -0.63207
  5 O     0.00066   -0.01852   -0.66238
  6 O    -0.00049   -0.01635    0.66735
  7 Rh   -0.00005    0.00766   -0.04412
  8 Rh   -0.00005   -0.00254    0.33935
  9 O    -1.00567    0.00659    0.03812
 10 O     1.00696    0.00532    0.04164
 11 O    -0.00598   -0.03075   -0.27209
 12 O     0.00235   -0.01720   -0.00365
 13 Rh   -0.00132   -0.11096   -0.00404
 14 Rh    0.00439    0.02182   -0.00199
 15 O     0.01201    0.00551    0.01218
 16 O    -0.00891    0.00552    0.00826
 17 O    -0.00956   -0.04605    0.16276
 18 O     0.00176    0.00129   -0.00039
 19 Rh   -0.00345    0.00001    0.06406
 20 Rh    0.07418    0.10621   -0.64039
 21 O    -0.14541    0.22429    0.15335
 22 O     0.15737    0.22889    0.16367
 23 O     0.00489   -0.00175   -0.04157
 24 O    -0.00048   -0.00419    1.19783
 25 Rh    0.00044    0.00985   -0.93269
 26 Rh    0.00021    0.00060    1.08601
 27 O    -1.23176    0.01424   -0.63587
 28 O     1.23146    0.01418   -0.63573
 29 O    -0.00128    0.01919   -0.68935
 30 O    -0.00023    0.00414    0.74920
 31 Rh   -0.00101   -0.00801   -0.02330
 32 Rh    0.00448   -0.06870    0.27283
 33 O    -1.04760    0.00511    0.02299
 34 O     1.04952    0.00746    0.02748
 35 O    -0.00461   -0.02134   -0.31883
 36 O     0.00379   -0.00217   -0.03770
 37 Rh    0.00020    0.16076   -0.00340
 38 Rh    0.00434   -0.00136   -0.00541
 39 O     0.00180   -0.01192    0.00661
 40 O    -0.00287   -0.01234    0.00838
 41 O    -0.00333   -0.05089   -0.01990
 42 O     0.01040   -0.00300   -0.00289
 43 Rh    0.00504   -0.01579    0.02392
 44 Rh   -0.00004    0.11020   -0.00284
 45 O    -0.05869   -0.14497   -0.04490
 46 O     0.09813   -0.17959    0.05268
 47 O     0.01136    0.01737   -0.00205
 48 O    -0.00014    0.02740    1.17509
 49 Rh    0.00072   -0.00220   -0.93372
 50 Rh    0.00027    0.00025    1.09820
 51 O    -1.23216   -0.01418   -0.63526
 52 O     1.23186   -0.01417   -0.63510
 53 O    -0.00015    0.00215   -0.69815
 54 O    -0.00059    0.01314    0.66831
 55 Rh    0.00007   -0.00110   -0.02562
 56 Rh    0.00148    0.06322    0.29182
 57 O    -1.05669   -0.01311    0.04078
 58 O     1.05885   -0.01410    0.04530
 59 O    -0.00580    0.05606   -0.29578
 60 O     0.00375    0.00169   -0.04391
 61 Rh    0.00169   -0.01476    0.01313
 62 Rh    0.00498   -0.02747   -0.01195
 63 O     0.00348    0.01170    0.00242
 64 O    -0.00295    0.01187    0.00471
 65 O    -0.00410    0.02519    0.01274
 66 O     0.00601    0.00400    0.00071
 67 Rh    0.00585    0.01535    0.02981
 68 Rh   -0.00219   -0.01148    0.04673
 69 O    -0.00405   -0.01223    0.01848
 70 O     0.01305   -0.01385    0.01924
 71 O     0.00049   -0.02418   -0.03164
 72 N     0.02530    2.18015    1.76091
 73 N    -0.04296   -2.45161   -1.78481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.367292    2.204808   23.513504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.384090    3.076554   24.227672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:37  -3.79   +inf  -456.233721    3      1      
iter:   2  11:04:03  -3.14  -2.72  -458.187265    3      1      
iter:   3  11:07:28  -3.44  -1.93  -456.229628    3      1      
iter:   4  11:10:55  -4.04  -2.92  -456.205561    3      1      
iter:   5  11:14:20  -4.65  -3.46  -456.202403    2      1      
iter:   6  11:17:48  -5.04  -3.89  -456.201336    2      1      
iter:   7  11:21:14  -5.46  -4.21  -456.201611    2      1      
iter:   8  11:24:40  -5.51  -3.93  -456.200634    2      1      
iter:   9  11:28:06  -5.71  -4.29  -456.200474    2      1      
iter:  10  11:31:32  -6.32  -4.33  -456.200404    2      1      
iter:  11  11:34:59  -6.69  -4.71  -456.200315    2      1      
iter:  12  11:38:24  -7.10  -4.72  -456.200546    2      1      
iter:  13  11:41:51  -7.08  -4.66  -456.200321    2      1      
iter:  14  11:45:17  -7.15  -4.69  -456.200540    2      1      
iter:  15  11:48:44  -7.35  -4.81  -456.200502    2      1      
iter:  16  11:52:10  -7.41  -4.76  -456.200417    2      1      

Converged after 16 iterations.

Dipole moment: (-59.380723, -37.847436, 0.166570) |e|*Ang

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

Kinetic:        +94.869829
Potential:     -252.047830
External:        +0.000000
XC:            -320.882903
Entropy (-ST):   -1.785127
Local:          +22.753050
--------------------------
Free energy:   -457.092981
Extrapolated:  -456.200417

Fermi level: -6.22328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42739    0.19668
  0   328     -6.20299    0.09988
  0   329     -6.18181    0.08840
  0   330     -6.10998    0.05414

  1   327     -6.35833    0.35299
  1   328     -6.28707    0.29079
  1   329     -6.24768    0.24920
  1   330     -6.20755    0.20478



Forces in eV/Ang:
  0 O    -0.00019   -0.02257    1.17905
  1 Rh    0.00030   -0.00850   -0.94498
  2 Rh    0.00033   -0.00072    1.09921
  3 O    -1.20298   -0.00005   -0.63224
  4 O     1.20278   -0.00001   -0.63210
  5 O     0.00065   -0.01845   -0.66256
  6 O    -0.00050   -0.01627    0.66806
  7 Rh   -0.00004    0.00796   -0.04340
  8 Rh   -0.00001   -0.00226    0.33998
  9 O    -1.00580    0.00663    0.03845
 10 O     1.00709    0.00535    0.04197
 11 O    -0.00599   -0.03065   -0.27171
 12 O     0.00237   -0.01713   -0.00348
 13 Rh   -0.00184   -0.11036   -0.00359
 14 Rh    0.00439    0.02205   -0.00162
 15 O     0.01204    0.00554    0.01229
 16 O    -0.00895    0.00561    0.00844
 17 O    -0.00962   -0.04774    0.16359
 18 O     0.00170    0.00132   -0.00077
 19 Rh   -0.00369    0.00024    0.06525
 20 Rh    0.07860    0.10953   -0.64181
 21 O    -0.14527    0.22402    0.15363
 22 O     0.15714    0.22863    0.16472
 23 O     0.00540   -0.00144   -0.04036
 24 O    -0.00048   -0.00426    1.19786
 25 Rh    0.00045    0.00981   -0.93195
 26 Rh    0.00021    0.00043    1.08693
 27 O    -1.23186    0.01423   -0.63583
 28 O     1.23156    0.01418   -0.63569
 29 O    -0.00130    0.01913   -0.68956
 30 O    -0.00023    0.00404    0.74992
 31 Rh   -0.00101   -0.00805   -0.02261
 32 Rh    0.00452   -0.06907    0.27344
 33 O    -1.04774    0.00509    0.02336
 34 O     1.04966    0.00746    0.02785
 35 O    -0.00460   -0.02147   -0.31843
 36 O     0.00385   -0.00245   -0.03748
 37 Rh   -0.00032    0.16107   -0.00301
 38 Rh    0.00432   -0.00164   -0.00501
 39 O     0.00179   -0.01187    0.00672
 40 O    -0.00286   -0.01237    0.00853
 41 O    -0.00336   -0.05086   -0.01910
 42 O     0.01048   -0.00301   -0.00324
 43 Rh    0.00494   -0.01590    0.02488
 44 Rh   -0.00038    0.11040   -0.00269
 45 O    -0.05808   -0.14367   -0.04592
 46 O     0.09837   -0.17953    0.05385
 47 O     0.01126    0.01702   -0.00106
 48 O    -0.00014    0.02742    1.17501
 49 Rh    0.00071   -0.00239   -0.93299
 50 Rh    0.00027    0.00027    1.09902
 51 O    -1.23225   -0.01421   -0.63530
 52 O     1.23195   -0.01420   -0.63514
 53 O    -0.00016    0.00217   -0.69835
 54 O    -0.00059    0.01316    0.66916
 55 Rh    0.00008   -0.00135   -0.02489
 56 Rh    0.00151    0.06324    0.29250
 57 O    -1.05682   -0.01314    0.04110
 58 O     1.05896   -0.01414    0.04565
 59 O    -0.00579    0.05608   -0.29533
 60 O     0.00382    0.00164   -0.04377
 61 Rh    0.00169   -0.01497    0.01356
 62 Rh    0.00497   -0.02744   -0.01155
 63 O     0.00353    0.01165    0.00259
 64 O    -0.00300    0.01181    0.00492
 65 O    -0.00412    0.02513    0.01324
 66 O     0.00608    0.00395    0.00031
 67 Rh    0.00590    0.01520    0.03090
 68 Rh   -0.00217   -0.01123    0.04757
 69 O    -0.00419   -0.01229    0.01914
 70 O     0.01313   -0.01390    0.01991
 71 O     0.00044   -0.02413   -0.03089
 72 N    -0.00549    1.94849    1.60083
 73 N    -0.02528   -2.23911   -1.61341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.370916    2.207822   23.511772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380188    3.075640   24.226431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:09  -3.81   +inf  -456.210643    3      1      
iter:   2  12:26:36  -3.88  -3.03  -456.364720    3      1      
iter:   3  12:30:03  -4.05  -2.55  -456.252250    3      1      
iter:   4  12:33:22  -4.45  -2.70  -456.209069    3      1      
iter:   5  12:36:36  -5.14  -3.86  -456.209049    2      1      
iter:   6  12:39:50  -5.47  -3.83  -456.208046    2      1      
iter:   7  12:43:05  -5.25  -4.20  -456.207745    3      1      
iter:   8  12:46:18  -5.44  -4.15  -456.206992    2      1      
iter:   9  12:49:32  -6.33  -4.29  -456.207506    2      1      
iter:  10  12:52:46  -6.43  -4.30  -456.207239    2      1      
iter:  11  12:56:01  -6.70  -4.57  -456.207030    2      1      
iter:  12  12:59:14  -7.15  -4.54  -456.207314    2      1      
iter:  13  13:02:29  -7.01  -4.54  -456.207246    2      1      
iter:  14  13:05:44  -7.01  -4.88  -456.207371    2      1      
iter:  15  13:08:58  -7.09  -4.61  -456.207060    2      1      
iter:  16  13:12:13  -7.17  -4.75  -456.207188    2      1      
iter:  17  13:15:26  -7.41  -5.03  -456.207123    2      1      

Converged after 17 iterations.

Dipole moment: (-59.380290, -37.848643, 0.167759) |e|*Ang

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

Kinetic:        +95.278686
Potential:     -252.373700
External:        +0.000000
XC:            -320.973297
Entropy (-ST):   -1.785117
Local:          +22.753746
--------------------------
Free energy:   -457.099681
Extrapolated:  -456.207123

Fermi level: -6.22249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42653    0.19666
  0   328     -6.20222    0.09989
  0   329     -6.18103    0.08841
  0   330     -6.10924    0.05416

  1   327     -6.35755    0.35299
  1   328     -6.28638    0.29090
  1   329     -6.24682    0.24913
  1   330     -6.20683    0.20486



Forces in eV/Ang:
  0 O    -0.00019   -0.02261    1.17875
  1 Rh    0.00031   -0.00864   -0.94575
  2 Rh    0.00033   -0.00081    1.09868
  3 O    -1.20289   -0.00008   -0.63221
  4 O     1.20269   -0.00004   -0.63208
  5 O     0.00065   -0.01852   -0.66263
  6 O    -0.00051   -0.01635    0.66770
  7 Rh   -0.00003    0.00780   -0.04376
  8 Rh    0.00002   -0.00242    0.33955
  9 O    -1.00592    0.00660    0.03849
 10 O     1.00721    0.00531    0.04201
 11 O    -0.00601   -0.03071   -0.27181
 12 O     0.00233   -0.01728   -0.00349
 13 Rh   -0.00231   -0.11021   -0.00309
 14 Rh    0.00439    0.02187   -0.00145
 15 O     0.01186    0.00545    0.01268
 16 O    -0.00878    0.00559    0.00885
 17 O    -0.00954   -0.04956    0.16447
 18 O     0.00164    0.00121   -0.00095
 19 Rh   -0.00387    0.00006    0.06675
 20 Rh    0.08276    0.11158   -0.64482
 21 O    -0.14512    0.22349    0.15381
 22 O     0.15686    0.22817    0.16567
 23 O     0.00601   -0.00133   -0.03945
 24 O    -0.00048   -0.00421    1.19759
 25 Rh    0.00046    0.00984   -0.93273
 26 Rh    0.00021    0.00054    1.08642
 27 O    -1.23177    0.01423   -0.63584
 28 O     1.23147    0.01418   -0.63570
 29 O    -0.00131    0.01923   -0.68964
 30 O    -0.00022    0.00414    0.74956
 31 Rh   -0.00100   -0.00802   -0.02294
 32 Rh    0.00455   -0.06894    0.27294
 33 O    -1.04786    0.00508    0.02336
 34 O     1.04979    0.00747    0.02786
 35 O    -0.00459   -0.02138   -0.31853
 36 O     0.00385   -0.00255   -0.03734
 37 Rh   -0.00079    0.16148   -0.00263
 38 Rh    0.00430   -0.00144   -0.00487
 39 O     0.00160   -0.01181    0.00712
 40 O    -0.00267   -0.01239    0.00892
 41 O    -0.00324   -0.05070   -0.01918
 42 O     0.01053   -0.00279   -0.00342
 43 Rh    0.00490   -0.01594    0.02565
 44 Rh   -0.00071    0.11147   -0.00351
 45 O    -0.05700   -0.14209   -0.04787
 46 O     0.09814   -0.17929    0.05429
 47 O     0.01118    0.01694   -0.00032
 48 O    -0.00014    0.02742    1.17479
 49 Rh    0.00072   -0.00229   -0.93375
 50 Rh    0.00027    0.00026    1.09856
 51 O    -1.23215   -0.01418   -0.63527
 52 O     1.23186   -0.01417   -0.63511
 53 O    -0.00018    0.00217   -0.69843
 54 O    -0.00059    0.01316    0.66873
 55 Rh    0.00009   -0.00122   -0.02524
 56 Rh    0.00153    0.06320    0.29202
 57 O    -1.05695   -0.01310    0.04114
 58 O     1.05908   -0.01409    0.04571
 59 O    -0.00578    0.05606   -0.29547
 60 O     0.00384    0.00168   -0.04364
 61 Rh    0.00173   -0.01478    0.01393
 62 Rh    0.00495   -0.02748   -0.01136
 63 O     0.00338    0.01170    0.00303
 64 O    -0.00285    0.01186    0.00533
 65 O    -0.00408    0.02505    0.01323
 66 O     0.00614    0.00384    0.00013
 67 Rh    0.00594    0.01541    0.03244
 68 Rh   -0.00216   -0.01104    0.04808
 69 O    -0.00423   -0.01227    0.01983
 70 O     0.01311   -0.01387    0.02058
 71 O     0.00041   -0.02414   -0.03050
 72 N    -0.04092    1.69937    1.40191
 73 N    -0.00551   -1.96925   -1.39427

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.374624    2.211868   23.509909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.375822    3.075389   24.225172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:49:06  -3.75   +inf  -456.214346    3      1      
iter:   2  13:52:21  -3.89  -3.13  -456.477687    3      1      
iter:   3  13:55:37  -4.14  -2.39  -456.221817    3      1      
iter:   4  13:58:52  -4.65  -3.18  -456.214929    3      1      
iter:   5  14:02:07  -5.26  -3.83  -456.214915    2      1      
iter:   6  14:05:22  -5.33  -3.86  -456.213783    2      1      
iter:   7  14:08:38  -5.22  -4.23  -456.213901    3      1      
iter:   8  14:11:52  -5.52  -4.01  -456.213151    2      1      
iter:   9  14:15:07  -6.04  -4.32  -456.213416    2      1      
iter:  10  14:18:23  -6.38  -4.29  -456.213041    2      1      
iter:  11  14:21:38  -6.85  -4.49  -456.213012    2      1      
iter:  12  14:24:53  -7.19  -4.61  -456.213029    2      1      
iter:  13  14:28:07  -7.12  -4.71  -456.213355    2      1      
iter:  14  14:31:23  -7.02  -4.36  -456.212965    2      1      
iter:  15  14:34:38  -7.23  -4.57  -456.213201    2      1      
iter:  16  14:37:52  -7.44  -4.80  -456.213041    2      1      

Converged after 16 iterations.

Dipole moment: (-59.379965, -37.848434, 0.167048) |e|*Ang

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

Kinetic:        +95.782140
Potential:     -252.785750
External:        +0.000000
XC:            -321.073354
Entropy (-ST):   -1.784931
Local:          +22.756388
--------------------------
Free energy:   -457.105507
Extrapolated:  -456.213041

Fermi level: -6.22373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42770    0.19665
  0   328     -6.20352    0.09992
  0   329     -6.18225    0.08839
  0   330     -6.11063    0.05421

  1   327     -6.35881    0.35301
  1   328     -6.28782    0.29109
  1   329     -6.24800    0.24905
  1   330     -6.20823    0.20504



Forces in eV/Ang:
  0 O    -0.00020   -0.02256    1.17887
  1 Rh    0.00033   -0.00847   -0.94804
  2 Rh    0.00033   -0.00067    1.09612
  3 O    -1.20256   -0.00003   -0.63257
  4 O     1.20236    0.00001   -0.63244
  5 O     0.00065   -0.01846   -0.66254
  6 O    -0.00051   -0.01629    0.66607
  7 Rh   -0.00002    0.00804   -0.04508
  8 Rh    0.00004   -0.00217    0.33818
  9 O    -1.00598    0.00665    0.03772
 10 O     1.00726    0.00535    0.04124
 11 O    -0.00602   -0.03060   -0.27265
 12 O     0.00226   -0.01715   -0.00321
 13 Rh   -0.00283   -0.10973   -0.00301
 14 Rh    0.00440    0.02208   -0.00127
 15 O     0.01173    0.00548    0.01245
 16 O    -0.00863    0.00568    0.00865
 17 O    -0.01024   -0.05207    0.16552
 18 O     0.00156    0.00127   -0.00027
 19 Rh   -0.00418    0.00012    0.06660
 20 Rh    0.08879    0.11779   -0.64357
 21 O    -0.14446    0.22304    0.15358
 22 O     0.15611    0.22782    0.16632
 23 O     0.00663   -0.00127   -0.03998
 24 O    -0.00048   -0.00429    1.19769
 25 Rh    0.00047    0.00982   -0.93507
 26 Rh    0.00021    0.00039    1.08387
 27 O    -1.23144    0.01423   -0.63614
 28 O     1.23114    0.01417   -0.63601
 29 O    -0.00131    0.01918   -0.68952
 30 O    -0.00022    0.00405    0.74797
 31 Rh   -0.00099   -0.00802   -0.02423
 32 Rh    0.00457   -0.06928    0.27148
 33 O    -1.04792    0.00507    0.02262
 34 O     1.04984    0.00746    0.02712
 35 O    -0.00458   -0.02151   -0.31934
 36 O     0.00389   -0.00317   -0.03673
 37 Rh   -0.00131    0.16192   -0.00260
 38 Rh    0.00429   -0.00171   -0.00472
 39 O     0.00146   -0.01175    0.00689
 40 O    -0.00251   -0.01241    0.00872
 41 O    -0.00306   -0.05060   -0.01948
 42 O     0.01057   -0.00292   -0.00269
 43 Rh    0.00467   -0.01607    0.02494
 44 Rh   -0.00100    0.11139   -0.00348
 45 O    -0.05543   -0.14073   -0.05181
 46 O     0.09747   -0.17933    0.05325
 47 O     0.01119    0.01697   -0.00084
 48 O    -0.00014    0.02743    1.17480
 49 Rh    0.00072   -0.00246   -0.93602
 50 Rh    0.00027    0.00027    1.09596
 51 O    -1.23182   -0.01423   -0.63563
 52 O     1.23152   -0.01422   -0.63548
 53 O    -0.00018    0.00219   -0.69831
 54 O    -0.00059    0.01316    0.66723
 55 Rh    0.00011   -0.00144   -0.02656
 56 Rh    0.00155    0.06318    0.29059
 57 O    -1.05702   -0.01313    0.04040
 58 O     1.05913   -0.01412    0.04498
 59 O    -0.00577    0.05605   -0.29625
 60 O     0.00387    0.00177   -0.04307
 61 Rh    0.00177   -0.01485    0.01395
 62 Rh    0.00494   -0.02745   -0.01114
 63 O     0.00330    0.01163    0.00282
 64 O    -0.00277    0.01180    0.00506
 65 O    -0.00399    0.02495    0.01280
 66 O     0.00619    0.00387    0.00089
 67 Rh    0.00599    0.01540    0.03196
 68 Rh   -0.00210   -0.01091    0.04885
 69 O    -0.00382   -0.01203    0.01970
 70 O     0.01263   -0.01362    0.02048
 71 O     0.00039   -0.02419   -0.03079
 72 N    -0.07199    1.46413    1.18774
 73 N     0.01803   -1.70117   -1.18191

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                                  
          ORh   ON  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      3.240271    1.581632   16.547147    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.239653    0.010084   17.805481    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.001073    1.582326   17.833525    ( 0.0000,  0.0000,  0.0000)
  15 O      1.250180    0.002418   17.828563    ( 0.0000,  0.0000,  0.0000)
  16 O      5.228393    0.002149   17.834419    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236025    1.580322   19.092391    ( 0.0000,  0.0000,  0.0000)
  18 O      0.009302    1.581609   19.823891    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.011520   -0.003068   21.097093    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.248533    1.585477   21.088598    ( 0.0000,  0.0000,  0.0000)
  21 O      4.488787   -0.025879   21.140597    ( 0.0000,  0.0000,  0.0000)
  22 O      2.011543   -0.029956   21.157209    ( 0.0000,  0.0000,  0.0000)
  23 O      0.013071    1.585315   22.301225    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.243679    4.734780   16.532220    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.239487    3.153511   17.805262    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.001839    4.749217   17.828791    ( 0.0000,  0.0000,  0.0000)
  39 O      1.250329    3.164010   17.827544    ( 0.0000,  0.0000,  0.0000)
  40 O      5.227855    3.165006   17.832842    ( 0.0000,  0.0000,  0.0000)
  41 O      3.221775    4.758514   19.027075    ( 0.0000,  0.0000,  0.0000)
  42 O      0.012323    4.759172   19.821026    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.010834    3.173396   21.092445    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.248235    4.756535   20.956925    ( 0.0000,  0.0000,  0.0000)
  45 O      4.487771    3.199182   21.133602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.008804    3.197937   21.140779    ( 0.0000,  0.0000,  0.0000)
  47 O      0.015453    4.749818   22.301228    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.241944    7.926338   16.532559    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.240502    6.331143   17.774206    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.001462    7.915842   17.829313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.250335    6.331507   17.812889    ( 0.0000,  0.0000,  0.0000)
  64 O      5.229300    6.330566   17.821427    ( 0.0000,  0.0000,  0.0000)
  65 O      3.236449    7.905092   19.028189    ( 0.0000,  0.0000,  0.0000)
  66 O      0.009428    7.912122   19.821950    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.011853    6.334207   21.101169    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.250648    7.910924   20.960298    ( 0.0000,  0.0000,  0.0000)
  69 O      4.475696    6.331139   21.153510    ( 0.0000,  0.0000,  0.0000)
  70 O      2.024276    6.335412   21.164787    ( 0.0000,  0.0000,  0.0000)
  71 O      0.008588    7.915557   22.304430    ( 0.0000,  0.0000,  0.0000)
  72 N      3.377998    2.216168   23.507116    ( 0.0000,  0.0000,  0.0000)
  73 N      3.371753    3.075341   24.223464    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:07:30  -3.74   +inf  -456.275143    3      1      
iter:   2  15:10:46  -3.00  -2.64  -459.250978    3      1      
iter:   3  15:14:01  -3.31  -1.82  -456.231047    3      1      
iter:   4  15:17:16  -3.96  -3.17  -456.217347    3      1      
iter:   5  15:20:32  -4.56  -3.56  -456.219466    3      1      
iter:   6  15:23:47  -5.10  -3.83  -456.218784    2      1      
iter:   7  15:27:03  -5.29  -3.94  -456.217911    2      1      
iter:   8  15:30:20  -5.62  -4.03  -456.217960    2      1      
iter:   9  15:33:36  -5.82  -3.98  -456.217158    2      1      
iter:  10  15:36:52  -6.54  -4.54  -456.217324    2      1      
iter:  11  15:40:07  -6.29  -4.48  -456.216949    2      1      
iter:  12  15:43:23  -6.92  -4.52  -456.217230    2      1      
iter:  13  15:46:39  -7.11  -4.56  -456.217092    2      1      
iter:  14  15:49:56  -7.25  -4.74  -456.217253    2      1      
iter:  15  15:53:13  -7.29  -4.69  -456.217009    2      1      
iter:  16  15:56:30  -7.33  -4.57  -456.217152    2      1      
iter:  17  15:59:47  -7.59  -5.12  -456.217076    2      1      

Converged after 17 iterations.

Dipole moment: (-59.379413, -37.850153, 0.168918) |e|*Ang

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

Kinetic:        +96.164002
Potential:     -253.084843
External:        +0.000000
XC:            -321.159587
Entropy (-ST):   -1.784832
Local:          +22.755767
--------------------------
Free energy:   -457.109492
Extrapolated:  -456.217076

Fermi level: -6.22149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42561    0.19668
  0   328     -6.20129    0.09993
  0   329     -6.18009    0.08843
  0   330     -6.10830    0.05418

  1   327     -6.35660    0.35303
  1   328     -6.28543    0.29095
  1   329     -6.24558    0.24886
  1   330     -6.20589    0.20493


