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

User:   hao@node037.cluster
Date:   Fri Dec  3 20:20:23 2021
Arch:   x86_64
Pid:    73561
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Rh as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3226499.794934

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 91.49 MiB
  Calculator: 816.18 MiB
    Density: 21.42 MiB
      Arrays: 4.17 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.94 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.21 MiB
    Wavefunctions: 790.82 MiB
      Arrays psit_nG: 633.13 MiB
      Eigensolver: 152.99 MiB
      Projections: 2.10 MiB
      Projectors: 2.59 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.187836    4.487426   24.868923    ( 0.0000,  0.0000,  0.0000)
  73 O      3.357165    5.138783   23.857263    ( 0.0000,  0.0000,  0.0000)
  74 N      3.080265    3.929467   25.867988    ( 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  20:24:42  +0.80   +inf  -580.518262    3      1      
iter:   2  20:27:59  -0.13  -1.03  -538.002015    31     1      
iter:   3  20:31:16  +0.64  -1.09  -1188.575253    39     1      
iter:   4  20:34:32  -0.17  -0.80  -629.180915    39     1      
iter:   5  20:37:49  -0.29  -1.12  -471.959046    39     1      
iter:   6  20:41:06  -0.96  -1.44  -463.238768    4      1      
iter:   7  20:44:23  -1.08  -1.48  -475.871138    4      1      
iter:   8  20:47:40  -1.48  -1.36  -469.612426    3      1      
iter:   9  20:51:00  -1.85  -1.44  -467.214025    36     1      
iter:  10  20:54:32  -1.67  -1.43  -464.080441    3      1      
iter:  11  20:58:04  -1.84  -1.49  -463.433764    36     1      
iter:  12  21:01:36  -2.17  -1.53  -461.279071    3      1      
iter:  13  21:05:08  -2.49  -1.58  -460.983618    3      1      
iter:  14  21:08:39  -2.21  -1.62  -462.857873    3      1      
iter:  15  21:12:12  -1.88  -1.63  -461.130965    36     1      
iter:  16  21:15:44  -2.03  -1.88  -460.886602    3      1      
iter:  17  21:19:15  -2.43  -2.06  -460.788705    3      1      
iter:  18  21:22:35  -2.43  -2.09  -460.503397    3      1      
iter:  19  21:25:55  -2.53  -2.39  -460.515783    3      1      
iter:  20  21:29:13  -2.75  -2.41  -460.610068    3      1      
iter:  21  21:32:37  -3.02  -2.33  -460.689702    2      1      
iter:  22  21:36:10  -3.18  -2.29  -460.496501    3      1      
iter:  23  21:39:41  -3.29  -2.51  -460.484533    2      1      
iter:  24  21:43:13  -3.40  -2.64  -460.501671    3      1      
iter:  25  21:46:45  -3.37  -2.63  -460.467915    3      1      
iter:  26  21:50:17  -3.73  -2.99  -460.467179    2      1      
iter:  27  21:53:49  -3.99  -3.06  -460.467463    3      1      
iter:  28  21:57:21  -4.12  -3.12  -460.467293    3      1      
iter:  29  22:00:53  -4.44  -3.12  -460.467031    3      1      
iter:  30  22:04:25  -4.65  -3.36  -460.464989    3      1      
iter:  31  22:07:57  -4.83  -3.30  -460.464004    2      1      
iter:  32  22:11:27  -4.96  -3.57  -460.463978    2      1      
iter:  33  22:14:47  -5.20  -3.68  -460.464121    2      1      
iter:  34  22:18:07  -5.45  -3.69  -460.463841    2      1      
iter:  35  22:21:25  -5.53  -3.72  -460.466236    2      1      
iter:  36  22:24:43  -5.52  -3.55  -460.464303    3      1      
iter:  37  22:28:09  -5.63  -3.80  -460.464410    2      1      
iter:  38  22:31:42  -5.70  -3.94  -460.464380    2      1      
iter:  39  22:35:15  -5.99  -4.05  -460.464418    2      1      
iter:  40  22:38:49  -6.04  -4.08  -460.464364    2      1      
iter:  41  22:42:21  -5.95  -4.10  -460.464645    2      1      
iter:  42  22:45:53  -6.29  -4.22  -460.463991    2      1      
iter:  43  22:49:26  -6.27  -4.10  -460.464321    2      1      
iter:  44  22:52:57  -6.48  -4.33  -460.464313    2      1      
iter:  45  22:56:30  -6.62  -4.52  -460.464314    2      1      
iter:  46  23:00:02  -6.86  -4.61  -460.464286    2      1      
iter:  47  23:03:35  -6.94  -4.63  -460.464304    2      1      
iter:  48  23:06:53  -7.01  -4.64  -460.464197    2      1      
iter:  49  23:10:11  -7.31  -4.73  -460.464311    2      1      
iter:  50  23:13:28  -7.33  -4.76  -460.464278    2      1      
iter:  51  23:16:45  -7.40  -4.79  -460.464262    2      1      

Converged after 51 iterations.

Dipole moment: (-93.853586, -51.869036, 0.400955) |e|*Ang

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

Kinetic:       +103.210865
Potential:     -258.767099
External:        +0.000000
XC:            -327.272922
Entropy (-ST):   -1.820004
Local:          +23.274896
--------------------------
Free energy:   -461.374264
Extrapolated:  -460.464262

Fermi level: -6.01910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21904    0.19572
  0   331     -6.02072    0.11202
  0   332     -5.97984    0.08958
  0   333     -5.95064    0.07450

  1   330     -6.14449    0.34577
  1   331     -6.08228    0.29018
  1   332     -6.02686    0.23085
  1   333     -6.00832    0.21026



Forces in eV/Ang:
  0 O    -0.00210   -0.02307    1.17016
  1 Rh    0.00952    0.01047   -0.94543
  2 Rh   -0.00608   -0.00060    1.10882
  3 O    -1.20555    0.00089   -0.63232
  4 O     1.20268    0.00071   -0.63383
  5 O    -0.02023   -0.03505   -0.70198
  6 O     0.00602   -0.01113    0.66538
  7 Rh    0.01340   -0.02907   -0.05172
  8 Rh    0.05766    0.04243    0.18880
  9 O    -0.99947    0.00307    0.00342
 10 O     1.01865    0.00453    0.06873
 11 O     0.02664   -0.04550   -0.29294
 12 O    -0.03623    0.01019    0.12855
 13 Rh    0.08176   -0.30276    0.14732
 14 Rh   -0.04321    0.26263   -0.03981
 15 O    -0.10627   -0.04876   -0.04728
 16 O     0.02094   -0.07606   -0.05948
 17 O    -0.01103    0.12558   -0.14803
 18 O    -0.01061   -0.00561   -0.01331
 19 Rh    0.22608   -0.17155   -0.09170
 20 Rh   -0.15505    0.06144   -0.15914
 21 O     0.10797    0.13118    0.09679
 22 O     0.04784   -0.17490    0.00872
 23 O    -0.06024    0.15822    0.07021
 24 O    -0.00143   -0.00331    1.19618
 25 Rh    0.00939   -0.00927   -0.93637
 26 Rh   -0.00664   -0.00076    1.09260
 27 O    -1.23289    0.01383   -0.63570
 28 O     1.23012    0.01404   -0.63716
 29 O    -0.01603    0.00146   -0.65384
 30 O     0.00704   -0.00120    0.74988
 31 Rh    0.02217    0.02040   -0.02949
 32 Rh    0.04625   -0.00693    0.18701
 33 O    -1.03463    0.02435   -0.02174
 34 O     1.05417    0.01685    0.03632
 35 O     0.00531    0.02073   -0.28515
 36 O     0.05818    0.14503    0.10819
 37 Rh    0.04468   -0.30262    0.20250
 38 Rh    0.01452   -0.04900   -0.16000
 39 O    -0.03904    0.08665    0.07117
 40 O    -0.02680    0.27298   -0.09732
 41 O    -0.04345   -0.08540    0.50398
 42 O     0.00998    0.14541   -0.02802
 43 Rh    0.00665   -0.19992   -0.12973
 44 Rh   -0.12664    0.33792   -2.90143
 45 O     0.25013   -0.40398    0.72613
 46 O    -0.16976   -0.08626    0.79125
 47 O     0.06570   -0.13706    0.32715
 48 O    -0.00166    0.01820    1.17120
 49 Rh    0.00955    0.01414   -0.93315
 50 Rh   -0.00589    0.00005    1.10843
 51 O    -1.23258   -0.01364   -0.63523
 52 O     1.22997   -0.01369   -0.63683
 53 O    -0.01915   -0.00646   -0.70457
 54 O     0.00634    0.02171    0.66511
 55 Rh    0.01625   -0.01734   -0.01300
 56 Rh    0.06046    0.06997    0.39792
 57 O    -1.04522   -0.00259    0.00910
 58 O     1.06231    0.00029    0.06451
 59 O     0.02855    0.08996   -0.24915
 60 O    -0.00670   -0.25139   -0.26989
 61 Rh   -0.03666    0.41048    0.04537
 62 Rh   -0.01635   -0.22371   -0.15058
 63 O     0.01053    0.05155    0.00569
 64 O    -0.04759   -0.08401    0.00836
 65 O    -0.00956   -0.02857   -0.06378
 66 O    -0.03033   -0.09739   -0.10735
 67 Rh   -0.13653    0.25004   -0.18904
 68 Rh   -0.11622   -0.08900    0.10832
 69 O     0.15245    0.23983    0.49291
 70 O    -0.05799   -0.05707    0.60908
 71 O    -0.01116   -0.04793    0.30170
 72 N     0.24501   -0.00388    0.57480
 73 O    -0.24614   -0.57631    0.71320
 74 N     0.02771    0.60171   -1.32323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.187759    4.488392   24.878425    ( 0.0000,  0.0000,  0.0000)
  73 O      3.356850    5.132305   23.856684    ( 0.0000,  0.0000,  0.0000)
  74 N      3.081560    3.935876   25.854527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:40  -2.68   +inf  -461.274993    37     1      
iter:   2  23:48:12  -1.90  -2.11  -486.815196    35     1      
iter:   3  23:51:44  -2.33  -1.43  -461.916999    4      1      
iter:   4  23:55:17  -2.73  -2.01  -460.568960    4      1      
iter:   5  23:58:48  -3.46  -2.82  -460.552098    3      1      
iter:   6  00:02:19  -3.51  -2.78  -460.498832    3      1      
iter:   7  00:05:39  -3.99  -3.26  -460.498764    3      1      
iter:   8  00:08:57  -3.90  -3.04  -460.477320    3      1      
iter:   9  00:12:16  -4.32  -3.54  -460.476632    3      1      
iter:  10  00:15:35  -4.30  -3.38  -460.471159    3      1      
iter:  11  00:18:52  -4.59  -3.73  -460.472284    3      1      
iter:  12  00:22:09  -4.66  -3.51  -460.467916    3      1      
iter:  13  00:25:37  -5.18  -3.71  -460.468696    3      1      
iter:  14  00:29:09  -5.09  -3.75  -460.467614    3      1      
iter:  15  00:32:41  -5.49  -3.65  -460.467585    2      1      
iter:  16  00:36:12  -5.50  -3.88  -460.466663    3      1      
iter:  17  00:39:44  -5.54  -3.90  -460.467160    3      1      
iter:  18  00:43:17  -5.71  -3.81  -460.466583    2      1      
iter:  19  00:46:49  -6.00  -3.96  -460.467338    2      1      
iter:  20  00:50:22  -6.23  -4.10  -460.466744    2      1      
iter:  21  00:53:54  -6.30  -3.97  -460.467001    2      1      
iter:  22  00:57:26  -6.48  -4.29  -460.466936    2      1      
iter:  23  01:00:58  -6.55  -4.47  -460.467117    2      1      
iter:  24  01:04:24  -7.05  -4.40  -460.467013    2      1      
iter:  25  01:07:44  -7.02  -4.58  -460.467371    2      1      
iter:  26  01:11:04  -7.26  -4.33  -460.467016    2      1      
iter:  27  01:14:21  -7.44  -4.43  -460.467132    2      1      

Converged after 27 iterations.

Dipole moment: (-93.854937, -51.874545, 0.428912) |e|*Ang

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

Kinetic:       +105.709740
Potential:     -260.675117
External:        +0.000000
XC:            -327.860498
Entropy (-ST):   -1.819576
Local:          +23.268532
--------------------------
Free energy:   -461.376920
Extrapolated:  -460.467132

Fermi level: -5.99563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.19562    0.19573
  0   331     -5.99731    0.11204
  0   332     -5.95635    0.08957
  0   333     -5.92693    0.07438

  1   330     -6.12105    0.34579
  1   331     -6.05888    0.29025
  1   332     -6.00314    0.23057
  1   333     -5.98490    0.21032



Forces in eV/Ang:
  0 O    -0.00210   -0.02298    1.16828
  1 Rh    0.00953    0.01039   -0.94751
  2 Rh   -0.00608   -0.00034    1.10409
  3 O    -1.20557    0.00088   -0.63402
  4 O     1.20270    0.00070   -0.63551
  5 O    -0.02023   -0.03504   -0.70147
  6 O     0.00608   -0.01107    0.66524
  7 Rh    0.01340   -0.02916   -0.05211
  8 Rh    0.05764    0.04297    0.18796
  9 O    -0.99957    0.00306    0.00330
 10 O     1.01875    0.00451    0.06861
 11 O     0.02672   -0.04529   -0.29348
 12 O    -0.03633    0.01098    0.12872
 13 Rh    0.08174   -0.30277    0.14647
 14 Rh   -0.04317    0.26335   -0.04059
 15 O    -0.10608   -0.04876   -0.04787
 16 O     0.02071   -0.07604   -0.06014
 17 O    -0.01092    0.12539   -0.14909
 18 O    -0.01069   -0.00533   -0.01390
 19 Rh    0.22608   -0.17297   -0.08676
 20 Rh   -0.15480    0.06384   -0.14883
 21 O     0.10825    0.13141    0.10109
 22 O     0.04748   -0.17459    0.01295
 23 O    -0.05992    0.16098    0.08478
 24 O    -0.00143   -0.00329    1.19445
 25 Rh    0.00939   -0.00886   -0.93851
 26 Rh   -0.00665   -0.00070    1.08805
 27 O    -1.23293    0.01391   -0.63727
 28 O     1.23017    0.01412   -0.63871
 29 O    -0.01600    0.00148   -0.65332
 30 O     0.00710   -0.00118    0.74947
 31 Rh    0.02217    0.02088   -0.02992
 32 Rh    0.04621   -0.00682    0.18642
 33 O    -1.03473    0.02438   -0.02187
 34 O     1.05427    0.01691    0.03620
 35 O     0.00530    0.02080   -0.28577
 36 O     0.05815    0.14527    0.10814
 37 Rh    0.04485   -0.30359    0.20091
 38 Rh    0.01456   -0.04894   -0.16078
 39 O    -0.03914    0.08675    0.07098
 40 O    -0.02672    0.27303   -0.09755
 41 O    -0.04327   -0.08332    0.50775
 42 O     0.00996    0.14534   -0.02845
 43 Rh    0.00656   -0.19686   -0.12060
 44 Rh   -0.12895    0.32945   -2.89886
 45 O     0.24937   -0.40495    0.73444
 46 O    -0.16908   -0.08732    0.79973
 47 O     0.06621   -0.13836    0.33853
 48 O    -0.00167    0.01808    1.16935
 49 Rh    0.00955    0.01381   -0.93529
 50 Rh   -0.00590   -0.00027    1.10374
 51 O    -1.23263   -0.01371   -0.63676
 52 O     1.23002   -0.01375   -0.63834
 53 O    -0.01915   -0.00653   -0.70408
 54 O     0.00640    0.02164    0.66491
 55 Rh    0.01623   -0.01774   -0.01343
 56 Rh    0.06045    0.06941    0.39718
 57 O    -1.04533   -0.00262    0.00896
 58 O     1.06243    0.00024    0.06438
 59 O     0.02861    0.08970   -0.24967
 60 O    -0.00677   -0.25210   -0.26985
 61 Rh   -0.03654    0.41058    0.04389
 62 Rh   -0.01631   -0.22441   -0.15154
 63 O     0.01038    0.05145    0.00538
 64 O    -0.04745   -0.08406    0.00806
 65 O    -0.00950   -0.02821   -0.06431
 66 O    -0.03049   -0.09755   -0.10766
 67 Rh   -0.13638    0.24872   -0.17933
 68 Rh   -0.11631   -0.09203    0.11802
 69 O     0.15157    0.24008    0.50076
 70 O    -0.05719   -0.05673    0.61666
 71 O    -0.01104   -0.04921    0.31257
 72 N     0.50488    1.23611   -1.85618
 73 O    -0.27249   -0.63326    0.92566
 74 N    -0.23747   -0.55953    0.85706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.188489    4.497979   24.872537    ( 0.0000,  0.0000,  0.0000)
  73 O      3.357286    5.125781   23.854372    ( 0.0000,  0.0000,  0.0000)
  74 N      3.081299    3.934105   25.856533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:17:04  -3.06   +inf  -460.529359    3      1      
iter:   2  02:20:36  -3.47  -2.88  -460.669093    3      1      
iter:   3  02:24:08  -3.65  -2.41  -460.601076    3      1      
iter:   4  02:27:41  -3.96  -2.52  -460.498326    3      1      
iter:   5  02:31:12  -4.08  -3.11  -460.482347    3      1      
iter:   6  02:34:45  -4.46  -3.41  -460.482147    3      1      
iter:   7  02:38:17  -4.84  -3.43  -460.481709    2      1      
iter:   8  02:41:49  -5.03  -3.52  -460.480941    3      1      
iter:   9  02:45:22  -4.72  -3.67  -460.481697    3      1      
iter:  10  02:48:54  -5.31  -3.84  -460.480417    3      1      
iter:  11  02:52:25  -4.98  -3.87  -460.482950    3      1      
iter:  12  02:55:45  -5.64  -3.49  -460.481168    2      1      
iter:  13  02:59:04  -5.91  -4.11  -460.480937    2      1      
iter:  14  03:02:21  -5.98  -4.12  -460.480747    2      1      
iter:  15  03:05:50  -6.11  -4.39  -460.480971    2      1      
iter:  16  03:09:21  -6.44  -4.36  -460.480700    2      1      
iter:  17  03:12:53  -6.82  -4.56  -460.481076    2      1      
iter:  18  03:16:24  -6.94  -4.20  -460.480747    2      1      
iter:  19  03:19:55  -7.17  -4.42  -460.480812    2      1      
iter:  20  03:23:26  -7.27  -4.55  -460.480743    2      1      
iter:  21  03:26:56  -7.51  -4.87  -460.480809    2      1      

Converged after 21 iterations.

Dipole moment: (-93.852677, -51.865200, 0.395043) |e|*Ang

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

Kinetic:       +105.236707
Potential:     -260.319305
External:        +0.000000
XC:            -327.757594
Entropy (-ST):   -1.819941
Local:          +23.269354
--------------------------
Free energy:   -461.390779
Extrapolated:  -460.480809

Fermi level: -6.02442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22441    0.19573
  0   331     -6.02610    0.11204
  0   332     -5.98514    0.08957
  0   333     -5.95610    0.07457

  1   330     -6.14982    0.34578
  1   331     -6.08755    0.29013
  1   332     -6.03227    0.23095
  1   333     -6.01359    0.21020



Forces in eV/Ang:
  0 O    -0.00210   -0.02315    1.17128
  1 Rh    0.00952    0.01046   -0.94464
  2 Rh   -0.00608   -0.00071    1.10846
  3 O    -1.20591    0.00089   -0.63242
  4 O     1.20304    0.00071   -0.63393
  5 O    -0.02021   -0.03519   -0.70189
  6 O     0.00609   -0.01124    0.66559
  7 Rh    0.01335   -0.02909   -0.05172
  8 Rh    0.05761    0.04215    0.18878
  9 O    -0.99951    0.00307    0.00377
 10 O     1.01869    0.00452    0.06907
 11 O     0.02652   -0.04569   -0.29301
 12 O    -0.03615    0.00995    0.12812
 13 Rh    0.08178   -0.30274    0.14713
 14 Rh   -0.04315    0.26249   -0.03997
 15 O    -0.10609   -0.04876   -0.04743
 16 O     0.02076   -0.07605   -0.05959
 17 O    -0.01113    0.12566   -0.14782
 18 O    -0.01060   -0.00555   -0.01304
 19 Rh    0.22617   -0.17147   -0.09599
 20 Rh   -0.15497    0.06227   -0.16325
 21 O     0.10902    0.13118    0.09405
 22 O     0.04683   -0.17497    0.00590
 23 O    -0.06037    0.15759    0.06591
 24 O    -0.00143   -0.00331    1.19711
 25 Rh    0.00938   -0.00944   -0.93558
 26 Rh   -0.00664   -0.00075    1.09221
 27 O    -1.23323    0.01378   -0.63589
 28 O     1.23046    0.01399   -0.63734
 29 O    -0.01601    0.00147   -0.65376
 30 O     0.00712   -0.00120    0.75019
 31 Rh    0.02215    0.02012   -0.02953
 32 Rh    0.04620   -0.00693    0.18704
 33 O    -1.03466    0.02427   -0.02140
 34 O     1.05420    0.01677    0.03668
 35 O     0.00526    0.02074   -0.28529
 36 O     0.05819    0.14512    0.10761
 37 Rh    0.04477   -0.30362    0.20232
 38 Rh    0.01453   -0.04894   -0.15994
 39 O    -0.03885    0.08652    0.07120
 40 O    -0.02700    0.27282   -0.09725
 41 O    -0.04352   -0.08389    0.50327
 42 O     0.00996    0.14540   -0.02790
 43 Rh    0.00656   -0.20007   -0.13397
 44 Rh   -0.12799    0.33315   -2.91303
 45 O     0.25053   -0.40432    0.72275
 46 O    -0.17000   -0.08648    0.78786
 47 O     0.06576   -0.13678    0.32426
 48 O    -0.00166    0.01827    1.17232
 49 Rh    0.00955    0.01431   -0.93235
 50 Rh   -0.00589    0.00015    1.10809
 51 O    -1.23292   -0.01359   -0.63541
 52 O     1.23032   -0.01364   -0.63700
 53 O    -0.01913   -0.00634   -0.70451
 54 O     0.00642    0.02183    0.66530
 55 Rh    0.01623   -0.01703   -0.01302
 56 Rh    0.06041    0.07028    0.39798
 57 O    -1.04526   -0.00251    0.00944
 58 O     1.06236    0.00037    0.06486
 59 O     0.02843    0.09015   -0.24920
 60 O    -0.00664   -0.25100   -0.27039
 61 Rh   -0.03659    0.41083    0.04528
 62 Rh   -0.01632   -0.22362   -0.15080
 63 O     0.01072    0.05167    0.00577
 64 O    -0.04778   -0.08387    0.00843
 65 O    -0.00966   -0.02868   -0.06365
 66 O    -0.03032   -0.09739   -0.10716
 67 Rh   -0.13686    0.25044   -0.19323
 68 Rh   -0.11605   -0.09019    0.10509
 69 O     0.15354    0.23981    0.48983
 70 O    -0.05898   -0.05706    0.60647
 71 O    -0.01109   -0.04761    0.29852
 72 N     0.30780    0.06119   -0.05288
 73 O    -0.17372   -0.17760    0.34230
 74 N    -0.08848    0.20861   -0.41533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.191096    4.503587   24.873723    ( 0.0000,  0.0000,  0.0000)
  73 O      3.356906    5.119774   23.850645    ( 0.0000,  0.0000,  0.0000)
  74 N      3.080804    3.937145   25.850141    ( 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  04:06:46  -3.20   +inf  -460.623033    3      1      
iter:   2  04:10:17  -2.64  -2.48  -466.264980    3      1      
iter:   3  04:13:47  -3.01  -1.70  -460.640778    3      1      
iter:   4  04:17:18  -3.48  -2.50  -460.498524    3      1      
iter:   5  04:20:48  -4.19  -3.20  -460.491503    3      1      
iter:   6  04:24:18  -4.50  -3.43  -460.487974    3      1      
iter:   7  04:27:49  -4.72  -3.68  -460.486419    3      1      
iter:   8  04:31:19  -4.69  -3.58  -460.483693    3      1      
iter:   9  04:34:38  -5.05  -4.04  -460.484589    3      1      
iter:  10  04:37:58  -5.38  -3.67  -460.483122    2      1      
iter:  11  04:41:17  -5.65  -4.03  -460.483236    3      1      
iter:  12  04:44:35  -5.97  -4.09  -460.482948    2      1      
iter:  13  04:47:52  -6.22  -4.19  -460.482922    2      1      
iter:  14  04:51:09  -6.22  -4.33  -460.482650    3      1      
iter:  15  04:54:36  -6.64  -4.07  -460.483308    2      1      
iter:  16  04:58:06  -6.46  -4.05  -460.482554    2      1      
iter:  17  05:01:37  -6.57  -4.40  -460.482581    2      1      
iter:  18  05:05:08  -6.91  -4.35  -460.482484    2      1      
iter:  19  05:08:38  -7.13  -4.45  -460.482552    2      1      
iter:  20  05:12:08  -7.30  -4.55  -460.482505    2      1      
iter:  21  05:15:38  -6.95  -4.44  -460.482986    2      1      
iter:  22  05:19:09  -7.24  -4.23  -460.482562    2      1      
iter:  23  05:22:38  -7.57  -4.82  -460.482626    2      1      

Converged after 23 iterations.

Dipole moment: (-93.852305, -51.864443, 0.398366) |e|*Ang

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

Kinetic:       +105.945380
Potential:     -260.832396
External:        +0.000000
XC:            -327.952600
Entropy (-ST):   -1.820052
Local:          +23.267015
--------------------------
Free energy:   -461.392652
Extrapolated:  -460.482626

Fermi level: -6.02141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22132    0.19571
  0   331     -6.02305    0.11202
  0   332     -5.98218    0.08959
  0   333     -5.95302    0.07453

  1   330     -6.14686    0.34581
  1   331     -6.08454    0.29012
  1   332     -6.02908    0.23073
  1   333     -6.01060    0.21022



Forces in eV/Ang:
  0 O    -0.00210   -0.02307    1.16918
  1 Rh    0.00951    0.01046   -0.94580
  2 Rh   -0.00608   -0.00058    1.10722
  3 O    -1.20621    0.00089   -0.63362
  4 O     1.20334    0.00071   -0.63513
  5 O    -0.02027   -0.03512   -0.70213
  6 O     0.00598   -0.01116    0.66692
  7 Rh    0.01338   -0.02907   -0.05081
  8 Rh    0.05766    0.04246    0.18952
  9 O    -0.99970    0.00307    0.00409
 10 O     1.01888    0.00453    0.06941
 11 O     0.02668   -0.04557   -0.29251
 12 O    -0.03616    0.01037    0.12854
 13 Rh    0.08174   -0.30275    0.14718
 14 Rh   -0.04314    0.26275   -0.03990
 15 O    -0.10619   -0.04876   -0.04756
 16 O     0.02086   -0.07605   -0.05965
 17 O    -0.01123    0.12524   -0.14833
 18 O    -0.01063   -0.00580   -0.01371
 19 Rh    0.22599   -0.17119   -0.08595
 20 Rh   -0.15502    0.06320   -0.15308
 21 O     0.10778    0.13122    0.10127
 22 O     0.04810   -0.17484    0.01336
 23 O    -0.06013    0.15921    0.07530
 24 O    -0.00143   -0.00332    1.19517
 25 Rh    0.00938   -0.00925   -0.93679
 26 Rh   -0.00664   -0.00075    1.09099
 27 O    -1.23355    0.01382   -0.63700
 28 O     1.23078    0.01404   -0.63847
 29 O    -0.01608    0.00147   -0.65395
 30 O     0.00700   -0.00119    0.75145
 31 Rh    0.02216    0.02038   -0.02858
 32 Rh    0.04624   -0.00694    0.18782
 33 O    -1.03484    0.02432   -0.02110
 34 O     1.05438    0.01683    0.03700
 35 O     0.00536    0.02074   -0.28483
 36 O     0.05830    0.14511    0.10829
 37 Rh    0.04474   -0.30381    0.20178
 38 Rh    0.01459   -0.04896   -0.16003
 39 O    -0.03897    0.08663    0.07079
 40 O    -0.02688    0.27291   -0.09747
 41 O    -0.04351   -0.08305    0.50508
 42 O     0.00997    0.14555   -0.02856
 43 Rh    0.00674   -0.19967   -0.12392
 44 Rh   -0.12857    0.32615   -2.92169
 45 O     0.25011   -0.40555    0.73019
 46 O    -0.16973   -0.08765    0.79532
 47 O     0.06624   -0.13731    0.33249
 48 O    -0.00166    0.01820    1.17022
 49 Rh    0.00954    0.01412   -0.93357
 50 Rh   -0.00590    0.00002    1.10686
 51 O    -1.23324   -0.01364   -0.63653
 52 O     1.23064   -0.01368   -0.63812
 53 O    -0.01920   -0.00644   -0.70476
 54 O     0.00631    0.02174    0.66665
 55 Rh    0.01623   -0.01732   -0.01209
 56 Rh    0.06047    0.07004    0.39873
 57 O    -1.04543   -0.00256    0.00975
 58 O     1.06253    0.00031    0.06518
 59 O     0.02859    0.09003   -0.24874
 60 O    -0.00664   -0.25130   -0.27000
 61 Rh   -0.03661    0.41075    0.04485
 62 Rh   -0.01628   -0.22383   -0.15067
 63 O     0.01060    0.05155    0.00540
 64 O    -0.04766   -0.08397    0.00810
 65 O    -0.00974   -0.02834   -0.06421
 66 O    -0.03033   -0.09728   -0.10784
 67 Rh   -0.13685    0.25001   -0.18433
 68 Rh   -0.11606   -0.09024    0.11385
 69 O     0.15295    0.24079    0.49719
 70 O    -0.05871   -0.05615    0.61377
 71 O    -0.01085   -0.04860    0.30741
 72 N     0.31192    0.20582   -0.53425
 73 O    -0.14569   -0.05909    0.28391
 74 N    -0.16143   -0.06983    0.16131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196768    4.516691   24.870281    ( 0.0000,  0.0000,  0.0000)
  73 O      3.356308    5.109084   23.842169    ( 0.0000,  0.0000,  0.0000)
  74 N      3.078774    3.939969   25.843989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:42:05  -2.77   +inf  -460.491940    3      1      
iter:   2  05:45:21  -3.37  -3.05  -460.679959    3      1      
iter:   3  05:48:38  -3.70  -2.41  -460.513383    3      1      
iter:   4  05:51:56  -4.09  -2.89  -460.483526    3      1      
iter:   5  05:55:13  -4.37  -3.68  -460.483900    3      1      
iter:   6  05:58:35  -4.59  -3.68  -460.482611    2      1      
iter:   7  06:02:07  -4.93  -3.93  -460.482722    2      1      
iter:   8  06:05:38  -5.31  -3.78  -460.482844    3      1      
iter:   9  06:09:09  -5.37  -3.54  -460.482912    2      1      
iter:  10  06:12:41  -5.20  -3.77  -460.480792    3      1      
iter:  11  06:16:11  -5.35  -3.47  -460.481416    3      1      
iter:  12  06:19:41  -5.85  -4.17  -460.481250    2      1      
iter:  13  06:23:12  -6.09  -4.06  -460.481365    2      1      
iter:  14  06:26:42  -6.53  -4.35  -460.481374    2      1      
iter:  15  06:30:13  -6.57  -4.09  -460.481539    2      1      
iter:  16  06:33:40  -6.75  -4.42  -460.481279    2      1      
iter:  17  06:36:59  -6.79  -4.34  -460.481733    2      1      
iter:  18  06:40:19  -6.72  -4.43  -460.481522    2      1      
iter:  19  06:43:39  -6.60  -4.82  -460.481637    2      1      
iter:  20  06:46:59  -6.91  -4.57  -460.481619    2      1      
iter:  21  06:50:17  -7.39  -4.85  -460.481636    2      1      
iter:  22  06:53:34  -7.58  -4.73  -460.481514    2      1      

Converged after 22 iterations.

Dipole moment: (-93.850035, -51.857774, 0.379077) |e|*Ang

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

Kinetic:       +106.325058
Potential:     -261.106930
External:        +0.000000
XC:            -328.055551
Entropy (-ST):   -1.820081
Local:          +23.265949
--------------------------
Free energy:   -461.391554
Extrapolated:  -460.481514

Fermi level: -6.03849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23839    0.19571
  0   331     -6.04018    0.11205
  0   332     -5.99924    0.08958
  0   333     -5.96998    0.07447

  1   330     -6.16391    0.34579
  1   331     -6.10169    0.29020
  1   332     -6.04613    0.23070
  1   333     -6.02777    0.21033



Forces in eV/Ang:
  0 O    -0.00210   -0.02299    1.17044
  1 Rh    0.00951    0.01060   -0.94666
  2 Rh   -0.00608   -0.00040    1.10599
  3 O    -1.20599    0.00091   -0.63339
  4 O     1.20312    0.00073   -0.63490
  5 O    -0.02027   -0.03503   -0.70227
  6 O     0.00594   -0.01107    0.66611
  7 Rh    0.01343   -0.02890   -0.05127
  8 Rh    0.05767    0.04284    0.18907
  9 O    -0.99983    0.00309    0.00386
 10 O     1.01900    0.00455    0.06919
 11 O     0.02674   -0.04534   -0.29286
 12 O    -0.03625    0.01083    0.12912
 13 Rh    0.08176   -0.30261    0.14790
 14 Rh   -0.04315    0.26314   -0.03917
 15 O    -0.10608   -0.04874   -0.04716
 16 O     0.02074   -0.07603   -0.05936
 17 O    -0.01105    0.12511   -0.14675
 18 O    -0.01061   -0.00584   -0.01371
 19 Rh    0.22591   -0.17005   -0.08516
 20 Rh   -0.15520    0.06459   -0.15062
 21 O     0.10802    0.13120    0.09941
 22 O     0.04786   -0.17494    0.01144
 23 O    -0.06035    0.15897    0.07088
 24 O    -0.00142   -0.00337    1.19652
 25 Rh    0.00938   -0.00915   -0.93764
 26 Rh   -0.00664   -0.00085    1.08984
 27 O    -1.23333    0.01385   -0.63669
 28 O     1.23056    0.01406   -0.63815
 29 O    -0.01607    0.00143   -0.65414
 30 O     0.00695   -0.00125    0.75056
 31 Rh    0.02218    0.02058   -0.02901
 32 Rh    0.04626   -0.00716    0.18739
 33 O    -1.03498    0.02436   -0.02128
 34 O     1.05451    0.01687    0.03681
 35 O     0.00537    0.02065   -0.28513
 36 O     0.05825    0.14498    0.10885
 37 Rh    0.04461   -0.30331    0.20292
 38 Rh    0.01458   -0.04906   -0.15934
 39 O    -0.03898    0.08664    0.07119
 40 O    -0.02687    0.27294   -0.09719
 41 O    -0.04318   -0.08245    0.50890
 42 O     0.01002    0.14560   -0.02853
 43 Rh    0.00701   -0.20023   -0.12184
 44 Rh   -0.12828    0.32074   -2.92846
 45 O     0.25028   -0.40546    0.72847
 46 O    -0.16984   -0.08736    0.79345
 47 O     0.06642   -0.13700    0.33129
 48 O    -0.00166    0.01817    1.17140
 49 Rh    0.00954    0.01390   -0.93439
 50 Rh   -0.00589   -0.00006    1.10557
 51 O    -1.23302   -0.01369   -0.63626
 52 O     1.23041   -0.01373   -0.63785
 53 O    -0.01921   -0.00650   -0.70489
 54 O     0.00626    0.02170    0.66592
 55 Rh    0.01626   -0.01770   -0.01250
 56 Rh    0.06050    0.06989    0.39831
 57 O    -1.04556   -0.00264    0.00954
 58 O     1.06265    0.00023    0.06497
 59 O     0.02868    0.08988   -0.24909
 60 O    -0.00674   -0.25153   -0.26946
 61 Rh   -0.03675    0.40999    0.04605
 62 Rh   -0.01631   -0.22411   -0.14980
 63 O     0.01064    0.05152    0.00589
 64 O    -0.04770   -0.08402    0.00854
 65 O    -0.00960   -0.02850   -0.06315
 66 O    -0.03026   -0.09725   -0.10801
 67 Rh   -0.13719    0.24967   -0.18449
 68 Rh   -0.11580   -0.09013    0.11482
 69 O     0.15396    0.24071    0.49458
 70 O    -0.05981   -0.05631    0.61220
 71 O    -0.01073   -0.04874    0.30517
 72 N     0.11175   -0.43006    0.23631
 73 O    -0.02443    0.30160   -0.15532
 74 N    -0.08926    0.20325   -0.12100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.202530    4.521239   24.868368    ( 0.0000,  0.0000,  0.0000)
  73 O      3.355885    5.105966   23.832732    ( 0.0000,  0.0000,  0.0000)
  74 N      3.075612    3.943674   25.841115    ( 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  07:16:55  -3.18   +inf  -460.568829    3      1      
iter:   2  07:20:25  -2.93  -2.62  -463.910190    3      1      
iter:   3  07:23:55  -3.24  -1.78  -460.484580    2      1      
iter:   4  07:27:24  -3.97  -3.39  -460.485319    3      1      
iter:   5  07:30:54  -4.47  -3.51  -460.482818    3      1      
iter:   6  07:34:16  -5.00  -3.59  -460.481695    2      1      
iter:   7  07:37:34  -5.16  -3.80  -460.480747    2      1      
iter:   8  07:40:53  -5.48  -3.94  -460.481731    2      1      
iter:   9  07:44:12  -5.87  -4.06  -460.480805    2      1      
iter:  10  07:47:31  -6.03  -3.93  -460.481414    2      1      
iter:  11  07:50:47  -5.99  -4.31  -460.480916    3      1      
iter:  12  07:54:04  -6.08  -4.29  -460.481197    2      1      
iter:  13  07:57:20  -6.66  -4.38  -460.481279    2      1      
iter:  14  08:00:36  -6.99  -4.12  -460.481142    2      1      
iter:  15  08:03:57  -7.05  -4.49  -460.480932    2      1      
iter:  16  08:07:27  -7.51  -4.71  -460.481101    2      1      

Converged after 16 iterations.

Dipole moment: (-93.847948, -51.858591, 0.384324) |e|*Ang

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

Kinetic:       +106.074706
Potential:     -260.905081
External:        +0.000000
XC:            -328.002473
Entropy (-ST):   -1.819511
Local:          +23.261502
--------------------------
Free energy:   -461.390857
Extrapolated:  -460.481101

Fermi level: -6.03429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23452    0.19579
  0   331     -6.03618    0.11216
  0   332     -5.99496    0.08954
  0   333     -5.96555    0.07436

  1   330     -6.15977    0.34584
  1   331     -6.09746    0.29017
  1   332     -6.04196    0.23075
  1   333     -6.02354    0.21029



Forces in eV/Ang:
  0 O    -0.00209   -0.02304    1.16994
  1 Rh    0.00952    0.01045   -0.94623
  2 Rh   -0.00609   -0.00052    1.10660
  3 O    -1.20573    0.00089   -0.63305
  4 O     1.20286    0.00071   -0.63453
  5 O    -0.02024   -0.03511   -0.70193
  6 O     0.00636   -0.01114    0.66657
  7 Rh    0.01338   -0.02912   -0.05195
  8 Rh    0.05760    0.04264    0.18823
  9 O    -0.99932    0.00307    0.00382
 10 O     1.01849    0.00452    0.06912
 11 O     0.02636   -0.04543   -0.29281
 12 O    -0.03610    0.01031    0.12809
 13 Rh    0.08181   -0.30278    0.14625
 14 Rh   -0.04319    0.26276   -0.04084
 15 O    -0.10612   -0.04874   -0.04747
 16 O     0.02079   -0.07605   -0.05968
 17 O    -0.01128    0.12541   -0.14919
 18 O    -0.01065   -0.00573   -0.01324
 19 Rh    0.22603   -0.17047   -0.09210
 20 Rh   -0.15519    0.06386   -0.15664
 21 O     0.10842    0.13097    0.09476
 22 O     0.04736   -0.17522    0.00661
 23 O    -0.06046    0.15853    0.07363
 24 O    -0.00143   -0.00332    1.19592
 25 Rh    0.00939   -0.00916   -0.93721
 26 Rh   -0.00665   -0.00075    1.09038
 27 O    -1.23306    0.01387   -0.63641
 28 O     1.23029    0.01408   -0.63784
 29 O    -0.01600    0.00148   -0.65374
 30 O     0.00741   -0.00120    0.75099
 31 Rh    0.02216    0.02047   -0.02979
 32 Rh    0.04618   -0.00695    0.18660
 33 O    -1.03447    0.02440   -0.02131
 34 O     1.05401    0.01691    0.03677
 35 O     0.00506    0.02075   -0.28499
 36 O     0.05816    0.14516    0.10738
 37 Rh    0.04451   -0.30392    0.20099
 38 Rh    0.01450   -0.04886   -0.16091
 39 O    -0.03896    0.08663    0.07121
 40 O    -0.02686    0.27298   -0.09723
 41 O    -0.04315   -0.08208    0.50426
 42 O     0.00991    0.14548   -0.02793
 43 Rh    0.00692   -0.20026   -0.12701
 44 Rh   -0.12671    0.31759   -2.93742
 45 O     0.25154   -0.40751    0.72274
 46 O    -0.17092   -0.08965    0.78791
 47 O     0.06568   -0.13623    0.33429
 48 O    -0.00165    0.01816    1.17098
 49 Rh    0.00956    0.01406   -0.93398
 50 Rh   -0.00590   -0.00003    1.10625
 51 O    -1.23276   -0.01367   -0.63594
 52 O     1.23015   -0.01372   -0.63750
 53 O    -0.01916   -0.00645   -0.70455
 54 O     0.00669    0.02173    0.66629
 55 Rh    0.01623   -0.01737   -0.01328
 56 Rh    0.06041    0.06988    0.39747
 57 O    -1.04508   -0.00264    0.00952
 58 O     1.06218    0.00024    0.06493
 59 O     0.02827    0.08989   -0.24900
 60 O    -0.00663   -0.25107   -0.27054
 61 Rh   -0.03688    0.41062    0.04414
 62 Rh   -0.01638   -0.22398   -0.15159
 63 O     0.01059    0.05153    0.00573
 64 O    -0.04762   -0.08404    0.00833
 65 O    -0.00984   -0.02865   -0.06569
 66 O    -0.03041   -0.09716   -0.10758
 67 Rh   -0.13798    0.25000   -0.18870
 68 Rh   -0.11540   -0.09072    0.11145
 69 O     0.15420    0.24279    0.49080
 70 O    -0.05981   -0.05384    0.60864
 71 O    -0.01096   -0.04901    0.30788
 72 N     0.05884   -0.42155    0.09491
 73 O    -0.00568    0.25103    0.05465
 74 N    -0.02367    0.23972   -0.13982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.208411    4.523455   24.866087    ( 0.0000,  0.0000,  0.0000)
  73 O      3.355087    5.103558   23.824577    ( 0.0000,  0.0000,  0.0000)
  74 N      3.073000    3.949032   25.838717    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:49:34  -3.26   +inf  -460.523169    3      1      
iter:   2  08:52:50  -3.08  -2.70  -462.720347    3      1      
iter:   3  08:56:07  -3.38  -1.89  -460.499251    3      1      
iter:   4  08:59:24  -3.97  -3.07  -460.483734    3      1      
iter:   5  09:02:40  -4.46  -3.56  -460.482059    3      1      
iter:   6  09:05:57  -4.74  -3.77  -460.480754    2      1      
iter:   7  09:09:26  -5.17  -3.81  -460.481150    2      1      
iter:   8  09:12:55  -5.62  -4.20  -460.480944    2      1      
iter:   9  09:16:25  -6.22  -4.21  -460.480914    2      1      
iter:  10  09:19:55  -6.01  -4.31  -460.481831    2      1      
iter:  11  09:23:25  -5.85  -3.85  -460.481020    2      1      
iter:  12  09:26:54  -6.60  -4.61  -460.480806    2      1      
iter:  13  09:30:24  -6.67  -4.40  -460.481010    2      1      
iter:  14  09:33:54  -7.25  -4.59  -460.480874    2      1      
iter:  15  09:37:24  -7.55  -4.94  -460.480890    2      1      

Converged after 15 iterations.

Dipole moment: (-93.847393, -51.859759, 0.391047) |e|*Ang

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

Kinetic:       +105.981541
Potential:     -260.827030
External:        +0.000000
XC:            -327.985383
Entropy (-ST):   -1.819070
Local:          +23.259517
--------------------------
Free energy:   -461.390425
Extrapolated:  -460.480890

Fermi level: -6.02832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22855    0.19579
  0   331     -6.03029    0.11221
  0   332     -5.98900    0.08955
  0   333     -5.95912    0.07413

  1   330     -6.15388    0.34590
  1   331     -6.09154    0.29022
  1   332     -6.03571    0.23043
  1   333     -6.01760    0.21033



Forces in eV/Ang:
  0 O    -0.00209   -0.02317    1.17019
  1 Rh    0.00952    0.01047   -0.94573
  2 Rh   -0.00607   -0.00079    1.10631
  3 O    -1.20605    0.00089   -0.63263
  4 O     1.20318    0.00071   -0.63415
  5 O    -0.02021   -0.03530   -0.70171
  6 O     0.00615   -0.01128    0.66559
  7 Rh    0.01338   -0.02909   -0.05173
  8 Rh    0.05762    0.04227    0.18837
  9 O    -0.99945    0.00307    0.00366
 10 O     1.01861    0.00453    0.06891
 11 O     0.02654   -0.04579   -0.29279
 12 O    -0.03610    0.01047    0.12923
 13 Rh    0.08186   -0.30278    0.14783
 14 Rh   -0.04321    0.26231   -0.04023
 15 O    -0.10629   -0.04875   -0.04776
 16 O     0.02098   -0.07605   -0.05997
 17 O    -0.01110    0.12509   -0.14815
 18 O    -0.01061   -0.00603   -0.01295
 19 Rh    0.22592   -0.17054   -0.09143
 20 Rh   -0.15535    0.06395   -0.15596
 21 O     0.10804    0.13097    0.09741
 22 O     0.04776   -0.17527    0.00928
 23 O    -0.06067    0.15791    0.07215
 24 O    -0.00143   -0.00332    1.19606
 25 Rh    0.00940   -0.00951   -0.93673
 26 Rh   -0.00663   -0.00076    1.08997
 27 O    -1.23340    0.01373   -0.63612
 28 O     1.23062    0.01395   -0.63759
 29 O    -0.01602    0.00148   -0.65358
 30 O     0.00717   -0.00121    0.75018
 31 Rh    0.02217    0.02000   -0.02952
 32 Rh    0.04623   -0.00698    0.18678
 33 O    -1.03459    0.02427   -0.02160
 34 O     1.05412    0.01678    0.03645
 35 O     0.00528    0.02073   -0.28507
 36 O     0.05819    0.14514    0.10814
 37 Rh    0.04434   -0.30505    0.20291
 38 Rh    0.01444   -0.04890   -0.16024
 39 O    -0.03908    0.08639    0.07084
 40 O    -0.02673    0.27278   -0.09780
 41 O    -0.04271   -0.08170    0.51061
 42 O     0.00990    0.14547   -0.02772
 43 Rh    0.00696   -0.20004   -0.12730
 44 Rh   -0.12531    0.31313   -2.94330
 45 O     0.25213   -0.40863    0.72104
 46 O    -0.17151   -0.09092    0.78612
 47 O     0.06558   -0.13623    0.33121
 48 O    -0.00165    0.01830    1.17123
 49 Rh    0.00956    0.01438   -0.93350
 50 Rh   -0.00588    0.00024    1.10593
 51 O    -1.23309   -0.01354   -0.63565
 52 O     1.23048   -0.01359   -0.63725
 53 O    -0.01914   -0.00627   -0.70433
 54 O     0.00647    0.02189    0.66531
 55 Rh    0.01624   -0.01694   -0.01302
 56 Rh    0.06044    0.07029    0.39767
 57 O    -1.04519   -0.00252    0.00924
 58 O     1.06229    0.00036    0.06464
 59 O     0.02844    0.09027   -0.24905
 60 O    -0.00663   -0.25115   -0.26949
 61 Rh   -0.03707    0.41159    0.04614
 62 Rh   -0.01638   -0.22348   -0.15091
 63 O     0.01048    0.05177    0.00534
 64 O    -0.04749   -0.08386    0.00790
 65 O    -0.00965   -0.02833   -0.06473
 66 O    -0.03027   -0.09695   -0.10727
 67 Rh   -0.13833    0.25001   -0.18872
 68 Rh   -0.11532   -0.09050    0.11189
 69 O     0.15520    0.24431    0.48908
 70 O    -0.06077   -0.05229    0.60689
 71 O    -0.01114   -0.04845    0.30696
 72 N    -0.01262   -0.33972   -0.11861
 73 O     0.00836    0.18998    0.19169
 74 N     0.01073    0.18348   -0.08690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213998    4.524078   24.862570    ( 0.0000,  0.0000,  0.0000)
  73 O      3.354025    5.101334   23.818246    ( 0.0000,  0.0000,  0.0000)
  74 N      3.070957    3.955656   25.836095    ( 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  10:29:53  -3.32   +inf  -460.519685    3      1      
iter:   2  10:33:12  -3.12  -2.72  -462.517028    3      1      
iter:   3  10:36:28  -3.42  -1.91  -460.497506    3      1      
iter:   4  10:39:44  -4.05  -3.09  -460.483844    3      1      
iter:   5  10:43:12  -4.57  -3.62  -460.482555    3      1      
iter:   6  10:46:41  -4.85  -3.87  -460.481590    2      1      
iter:   7  10:50:11  -5.15  -4.15  -460.481601    3      1      
iter:   8  10:53:41  -5.59  -4.08  -460.481291    2      1      
iter:   9  10:57:11  -6.11  -4.40  -460.481492    2      1      
iter:  10  11:00:41  -5.89  -4.24  -460.480704    2      1      
iter:  11  11:04:11  -6.22  -4.14  -460.481097    2      1      
iter:  12  11:07:37  -6.54  -4.64  -460.481003    2      1      
iter:  13  11:10:55  -7.03  -4.45  -460.480993    2      1      
iter:  14  11:14:14  -7.16  -4.48  -460.480903    2      1      
iter:  15  11:17:33  -7.16  -4.48  -460.480983    2      1      
iter:  16  11:20:53  -7.31  -4.93  -460.480871    2      1      
iter:  17  11:24:12  -7.54  -4.74  -460.480996    2      1      

Converged after 17 iterations.

Dipole moment: (-93.845828, -51.860440, 0.396781) |e|*Ang

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

Kinetic:       +106.148778
Potential:     -260.952811
External:        +0.000000
XC:            -328.028622
Entropy (-ST):   -1.818679
Local:          +23.260999
--------------------------
Free energy:   -461.390335
Extrapolated:  -460.480996

Fermi level: -6.02294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22326    0.19581
  0   331     -6.02500    0.11225
  0   332     -5.98364    0.08955
  0   333     -5.95324    0.07389

  1   330     -6.14863    0.34600
  1   331     -6.08617    0.29023
  1   332     -6.03004    0.23011
  1   333     -6.01227    0.21038



Forces in eV/Ang:
  0 O    -0.00209   -0.02301    1.16978
  1 Rh    0.00951    0.01046   -0.94570
  2 Rh   -0.00608   -0.00045    1.10737
  3 O    -1.20605    0.00089   -0.63305
  4 O     1.20317    0.00071   -0.63456
  5 O    -0.02025   -0.03512   -0.70202
  6 O     0.00608   -0.01105    0.66620
  7 Rh    0.01341   -0.02910   -0.05166
  8 Rh    0.05764    0.04301    0.18804
  9 O    -0.99961    0.00307    0.00366
 10 O     1.01876    0.00453    0.06894
 11 O     0.02664   -0.04539   -0.29291
 12 O    -0.03609    0.01103    0.12920
 13 Rh    0.08190   -0.30279    0.14779
 14 Rh   -0.04321    0.26299   -0.04026
 15 O    -0.10623   -0.04874   -0.04805
 16 O     0.02091   -0.07604   -0.06026
 17 O    -0.01119    0.12522   -0.14931
 18 O    -0.01056   -0.00572   -0.01305
 19 Rh    0.22604   -0.17058   -0.09357
 20 Rh   -0.15543    0.06439   -0.15977
 21 O     0.10797    0.13112    0.09835
 22 O     0.04778   -0.17515    0.01035
 23 O    -0.06065    0.15841    0.07146
 24 O    -0.00143   -0.00332    1.19583
 25 Rh    0.00940   -0.00907   -0.93667
 26 Rh   -0.00664   -0.00075    1.09126
 27 O    -1.23340    0.01389   -0.63635
 28 O     1.23063    0.01410   -0.63782
 29 O    -0.01602    0.00148   -0.65385
 30 O     0.00710   -0.00121    0.75059
 31 Rh    0.02217    0.02058   -0.02945
 32 Rh    0.04623   -0.00695    0.18665
 33 O    -1.03471    0.02444   -0.02158
 34 O     1.05425    0.01695    0.03648
 35 O     0.00529    0.02074   -0.28521
 36 O     0.05821    0.14515    0.10787
 37 Rh    0.04413   -0.30517    0.20230
 38 Rh    0.01447   -0.04887   -0.16026
 39 O    -0.03915    0.08659    0.07042
 40 O    -0.02666    0.27299   -0.09798
 41 O    -0.04257   -0.08161    0.51374
 42 O     0.00990    0.14547   -0.02776
 43 Rh    0.00709   -0.19901   -0.12975
 44 Rh   -0.12388    0.31122   -2.95456
 45 O     0.25274   -0.40963    0.71980
 46 O    -0.17220   -0.09184    0.78497
 47 O     0.06578   -0.13665    0.32909
 48 O    -0.00165    0.01813    1.17082
 49 Rh    0.00956    0.01396   -0.93345
 50 Rh   -0.00589   -0.00011    1.10700
 51 O    -1.23309   -0.01370   -0.63587
 52 O     1.23048   -0.01374   -0.63747
 53 O    -0.01917   -0.00646   -0.70466
 54 O     0.00640    0.02165    0.66592
 55 Rh    0.01624   -0.01750   -0.01294
 56 Rh    0.06047    0.06954    0.39739
 57 O    -1.04531   -0.00268    0.00926
 58 O     1.06241    0.00019    0.06467
 59 O     0.02855    0.08985   -0.24915
 60 O    -0.00663   -0.25172   -0.26964
 61 Rh   -0.03728    0.41165    0.04567
 62 Rh   -0.01638   -0.22417   -0.15095
 63 O     0.01042    0.05159    0.00502
 64 O    -0.04741   -0.08407    0.00763
 65 O    -0.00972   -0.02845   -0.06580
 66 O    -0.03022   -0.09723   -0.10738
 67 Rh   -0.13851    0.24902   -0.19158
 68 Rh   -0.11523   -0.09083    0.10737
 69 O     0.15603    0.24545    0.48695
 70 O    -0.06179   -0.05134    0.60539
 71 O    -0.01100   -0.04860    0.30592
 72 N    -0.10349   -0.25750   -0.24805
 73 O     0.04642    0.19007    0.18702
 74 N     0.01875    0.10993    0.01913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218921    4.524348   24.857864    ( 0.0000,  0.0000,  0.0000)
  73 O      3.353059    5.099467   23.812303    ( 0.0000,  0.0000,  0.0000)
  74 N      3.069155    3.962266   25.834616    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:01  -3.38   +inf  -460.482431    3      1      
iter:   2  12:04:30  -3.85  -3.23  -460.674267    3      1      
iter:   3  12:07:59  -4.15  -2.43  -460.483676    2      1      
iter:   4  12:11:18  -4.68  -3.57  -460.481547    3      1      
iter:   5  12:14:35  -5.02  -4.04  -460.481548    2      1      
iter:   6  12:18:09  -5.16  -4.15  -460.481107    2      1      
iter:   7  12:21:43  -5.66  -4.36  -460.481230    2      1      
iter:   8  12:25:16  -5.95  -4.55  -460.480942    2      1      
iter:   9  12:28:50  -6.24  -4.10  -460.481507    2      1      
iter:  10  12:32:27  -6.21  -4.29  -460.480912    2      1      
iter:  11  12:36:05  -6.47  -4.24  -460.481051    2      1      
iter:  12  12:39:43  -6.93  -4.48  -460.481043    2      1      
iter:  13  12:43:20  -7.36  -4.78  -460.481092    2      1      
iter:  14  12:46:57  -7.63  -4.95  -460.480997    2      1      

Converged after 14 iterations.

Dipole moment: (-93.844578, -51.860545, 0.396258) |e|*Ang

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

Kinetic:       +106.182952
Potential:     -260.977027
External:        +0.000000
XC:            -328.038186
Entropy (-ST):   -1.818385
Local:          +23.260456
--------------------------
Free energy:   -461.390190
Extrapolated:  -460.480997

Fermi level: -6.02289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22317    0.19580
  0   331     -6.02498    0.11228
  0   332     -5.98368    0.08961
  0   333     -5.95246    0.07353

  1   330     -6.14875    0.34613
  1   331     -6.08614    0.29025
  1   332     -6.02946    0.22953
  1   333     -6.01228    0.21045



Forces in eV/Ang:
  0 O    -0.00209   -0.02304    1.17074
  1 Rh    0.00948    0.01046   -0.94450
  2 Rh   -0.00608   -0.00055    1.10800
  3 O    -1.20608    0.00090   -0.63303
  4 O     1.20322    0.00071   -0.63455
  5 O    -0.02031   -0.03520   -0.70254
  6 O     0.00588   -0.01113    0.66696
  7 Rh    0.01344   -0.02909   -0.05030
  8 Rh    0.05772    0.04290    0.18910
  9 O    -0.99998    0.00307    0.00420
 10 O     1.01911    0.00453    0.06951
 11 O     0.02678   -0.04556   -0.29241
 12 O    -0.03609    0.01174    0.13059
 13 Rh    0.08190   -0.30288    0.14987
 14 Rh   -0.04318    0.26284   -0.03831
 15 O    -0.10607   -0.04875   -0.04673
 16 O     0.02074   -0.07604   -0.05882
 17 O    -0.01116    0.12496   -0.14679
 18 O    -0.01044   -0.00610   -0.01323
 19 Rh    0.22580   -0.17036   -0.08990
 20 Rh   -0.15568    0.06474   -0.15931
 21 O     0.10759    0.13098    0.09982
 22 O     0.04832   -0.17530    0.01179
 23 O    -0.06066    0.15776    0.07071
 24 O    -0.00143   -0.00332    1.19668
 25 Rh    0.00937   -0.00919   -0.93549
 26 Rh   -0.00664   -0.00075    1.09188
 27 O    -1.23343    0.01383   -0.63641
 28 O     1.23066    0.01404   -0.63787
 29 O    -0.01609    0.00148   -0.65436
 30 O     0.00689   -0.00120    0.75149
 31 Rh    0.02219    0.02036   -0.02816
 32 Rh    0.04633   -0.00694    0.18779
 33 O    -1.03509    0.02438   -0.02110
 34 O     1.05462    0.01689    0.03699
 35 O     0.00545    0.02074   -0.28458
 36 O     0.05820    0.14511    0.10890
 37 Rh    0.04383   -0.30583    0.20481
 38 Rh    0.01451   -0.04890   -0.15828
 39 O    -0.03896    0.08644    0.07140
 40 O    -0.02684    0.27287   -0.09682
 41 O    -0.04239   -0.08171    0.52373
 42 O     0.00978    0.14552   -0.02813
 43 Rh    0.00709   -0.19892   -0.12819
 44 Rh   -0.12209    0.31151   -2.95186
 45 O     0.25323   -0.40977    0.71665
 46 O    -0.17260   -0.09225    0.78150
 47 O     0.06522   -0.13615    0.32868
 48 O    -0.00165    0.01817    1.17177
 49 Rh    0.00954    0.01407   -0.93227
 50 Rh   -0.00589   -0.00001    1.10764
 51 O    -1.23312   -0.01364   -0.63593
 52 O     1.23051   -0.01369   -0.63753
 53 O    -0.01923   -0.00640   -0.70518
 54 O     0.00619    0.02171    0.66668
 55 Rh    0.01625   -0.01730   -0.01166
 56 Rh    0.06055    0.06967    0.39845
 57 O    -1.04567   -0.00263    0.00974
 58 O     1.06278    0.00025    0.06519
 59 O     0.02868    0.09001   -0.24870
 60 O    -0.00663   -0.25243   -0.26829
 61 Rh   -0.03756    0.41245    0.04827
 62 Rh   -0.01634   -0.22399   -0.14895
 63 O     0.01059    0.05173    0.00603
 64 O    -0.04759   -0.08397    0.00872
 65 O    -0.00965   -0.02822   -0.06329
 66 O    -0.03004   -0.09706   -0.10754
 67 Rh   -0.13876    0.24875   -0.18901
 68 Rh   -0.11521   -0.09165    0.10859
 69 O     0.15644    0.24607    0.48517
 70 O    -0.06218   -0.05065    0.60319
 71 O    -0.01119   -0.04840    0.30542
 72 N    -0.20986   -0.28092   -0.14611
 73 O     0.09702    0.20899    0.12796
 74 N     0.05560    0.15979   -0.04380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223064    4.523264   24.853964    ( 0.0000,  0.0000,  0.0000)
  73 O      3.352404    5.098467   23.806315    ( 0.0000,  0.0000,  0.0000)
  74 N      3.067673    3.969628   25.832776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:21  -3.36   +inf  -460.626436    3      1      
iter:   2  13:40:59  -2.70  -2.49  -466.738152    3      1      
iter:   3  13:44:37  -3.03  -1.67  -460.501377    3      1      
iter:   4  13:48:16  -3.73  -3.02  -460.485698    3      1      
iter:   5  13:51:55  -4.38  -3.40  -460.485736    3      1      
iter:   6  13:55:33  -4.86  -3.57  -460.482901    2      1      
iter:   7  13:59:12  -5.01  -3.95  -460.482243    2      1      
iter:   8  14:02:49  -5.45  -4.01  -460.481989    2      1      
iter:   9  14:06:27  -6.02  -4.24  -460.482083    2      1      
iter:  10  14:10:05  -6.18  -4.30  -460.481629    2      1      
iter:  11  14:13:43  -5.92  -4.33  -460.481533    3      1      
iter:  12  14:17:20  -6.55  -4.37  -460.481640    2      1      
iter:  13  14:20:57  -6.84  -4.69  -460.481483    2      1      
iter:  14  14:24:34  -7.01  -4.62  -460.481533    2      1      
iter:  15  14:28:12  -6.98  -4.70  -460.481533    2      1      
iter:  16  14:31:49  -7.38  -4.92  -460.481499    2      1      
iter:  17  14:35:26  -7.66  -5.00  -460.481571    2      1      

Converged after 17 iterations.

Dipole moment: (-93.843686, -51.861912, 0.402115) |e|*Ang

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

Kinetic:       +106.237192
Potential:     -261.009736
External:        +0.000000
XC:            -328.059050
Entropy (-ST):   -1.817537
Local:          +23.258790
--------------------------
Free energy:   -461.390339
Extrapolated:  -460.481571

Fermi level: -6.01794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21854    0.19587
  0   331     -6.02025    0.11239
  0   332     -5.97870    0.08959
  0   333     -5.94698    0.07326

  1   330     -6.14396    0.34625
  1   331     -6.08115    0.29021
  1   332     -6.02436    0.22936
  1   333     -6.00729    0.21040



Forces in eV/Ang:
  0 O    -0.00209   -0.02312    1.17010
  1 Rh    0.00949    0.01047   -0.94407
  2 Rh   -0.00607   -0.00075    1.10787
  3 O    -1.20612    0.00090   -0.63313
  4 O     1.20325    0.00072   -0.63463
  5 O    -0.02026   -0.03535   -0.70212
  6 O     0.00613   -0.01120    0.66705
  7 Rh    0.01338   -0.02907   -0.05137
  8 Rh    0.05767    0.04270    0.18828
  9 O    -0.99959    0.00307    0.00435
 10 O     1.01874    0.00453    0.06965
 11 O     0.02649   -0.04573   -0.29267
 12 O    -0.03594    0.01207    0.13002
 13 Rh    0.08197   -0.30282    0.14828
 14 Rh   -0.04320    0.26242   -0.04022
 15 O    -0.10612   -0.04874   -0.04729
 16 O     0.02080   -0.07604   -0.05925
 17 O    -0.01132    0.12456   -0.14959
 18 O    -0.01049   -0.00597   -0.01310
 19 Rh    0.22603   -0.17071   -0.09467
 20 Rh   -0.15567    0.06528   -0.15875
 21 O     0.10785    0.13120    0.09836
 22 O     0.04784   -0.17514    0.01029
 23 O    -0.06065    0.15886    0.07358
 24 O    -0.00144   -0.00333    1.19590
 25 Rh    0.00938   -0.00940   -0.93507
 26 Rh   -0.00663   -0.00076    1.09160
 27 O    -1.23348    0.01378   -0.63663
 28 O     1.23070    0.01399   -0.63808
 29 O    -0.01604    0.00147   -0.65390
 30 O     0.00716   -0.00120    0.75163
 31 Rh    0.02215    0.01999   -0.02931
 32 Rh    0.04629   -0.00696    0.18700
 33 O    -1.03469    0.02433   -0.02097
 34 O     1.05424    0.01684    0.03714
 35 O     0.00524    0.02073   -0.28472
 36 O     0.05815    0.14515    0.10776
 37 Rh    0.04368   -0.30700    0.20265
 38 Rh    0.01450   -0.04892   -0.16004
 39 O    -0.03906    0.08633    0.07069
 40 O    -0.02672    0.27280   -0.09742
 41 O    -0.04218   -0.08163    0.52405
 42 O     0.00988    0.14537   -0.02807
 43 Rh    0.00746   -0.19860   -0.12853
 44 Rh   -0.12277    0.30820   -2.94784
 45 O     0.25346   -0.41169    0.71912
 46 O    -0.17302   -0.09381    0.78451
 47 O     0.06648   -0.13692    0.33209
 48 O    -0.00165    0.01825    1.17112
 49 Rh    0.00955    0.01427   -0.93184
 50 Rh   -0.00588    0.00020    1.10750
 51 O    -1.23317   -0.01359   -0.63616
 52 O     1.23056   -0.01363   -0.63774
 53 O    -0.01918   -0.00623   -0.70476
 54 O     0.00645    0.02179    0.66677
 55 Rh    0.01622   -0.01694   -0.01282
 56 Rh    0.06050    0.06988    0.39761
 57 O    -1.04529   -0.00258    0.00986
 58 O     1.06241    0.00030    0.06531
 59 O     0.02841    0.09021   -0.24892
 60 O    -0.00652   -0.25278   -0.26895
 61 Rh   -0.03772    0.41355    0.04608
 62 Rh   -0.01636   -0.22356   -0.15089
 63 O     0.01051    0.05183    0.00532
 64 O    -0.04748   -0.08390    0.00803
 65 O    -0.00978   -0.02781   -0.06609
 66 O    -0.03012   -0.09693   -0.10742
 67 Rh   -0.13847    0.24879   -0.19081
 68 Rh   -0.11523   -0.09185    0.10769
 69 O     0.15678    0.24784    0.48523
 70 O    -0.06263   -0.04928    0.60522
 71 O    -0.01089   -0.04884    0.30740
 72 N    -0.19277   -0.13861   -0.37684
 73 O     0.12495    0.12997    0.19538
 74 N     0.05476    0.07069    0.13159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.226649    4.521072   24.851701    ( 0.0000,  0.0000,  0.0000)
  73 O      3.351589    5.098008   23.799652    ( 0.0000,  0.0000,  0.0000)
  74 N      3.066412    3.977903   25.829886    ( 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  15:06:49  -3.31   +inf  -460.492898    3      1      
iter:   2  15:10:27  -3.75  -2.98  -460.579793    3      1      
iter:   3  15:14:04  -4.00  -2.62  -460.553411    3      1      
iter:   4  15:17:42  -4.30  -2.66  -460.482039    3      1      
iter:   5  15:21:20  -4.36  -3.51  -460.481400    3      1      
iter:   6  15:24:58  -4.77  -3.66  -460.480090    2      1      
iter:   7  15:28:37  -5.25  -3.96  -460.480088    2      1      
iter:   8  15:32:15  -5.68  -3.89  -460.479819    2      1      
iter:   9  15:35:49  -5.72  -3.96  -460.479804    2      1      
iter:  10  15:39:23  -5.38  -3.83  -460.478340    3      1      
iter:  11  15:42:56  -6.03  -3.73  -460.478889    2      1      
iter:  12  15:46:30  -5.99  -4.28  -460.478625    2      1      
iter:  13  15:50:04  -6.23  -4.26  -460.478771    2      1      
iter:  14  15:53:37  -6.55  -4.50  -460.478760    2      1      
iter:  15  15:57:11  -6.74  -4.23  -460.478787    2      1      
iter:  16  16:00:45  -7.05  -4.67  -460.478649    2      1      
iter:  17  16:04:19  -6.99  -4.35  -460.478966    2      1      
iter:  18  16:07:52  -6.95  -4.64  -460.478807    2      1      
iter:  19  16:11:25  -7.11  -4.92  -460.478880    2      1      
iter:  20  16:14:59  -7.48  -4.98  -460.478870    2      1      

Converged after 20 iterations.

Dipole moment: (-93.843387, -51.865409, 0.417552) |e|*Ang

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

Kinetic:       +106.490332
Potential:     -261.203453
External:        +0.000000
XC:            -328.117146
Entropy (-ST):   -1.816849
Local:          +23.259822
--------------------------
Free energy:   -461.387294
Extrapolated:  -460.478870

Fermi level: -6.00447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.20519    0.19590
  0   331     -6.00690    0.11246
  0   332     -5.96525    0.08960
  0   333     -5.93277    0.07290

  1   330     -6.13065    0.34637
  1   331     -6.06772    0.29025
  1   332     -6.01047    0.22889
  1   333     -5.99386    0.21045



Forces in eV/Ang:
  0 O    -0.00209   -0.02308    1.16955
  1 Rh    0.00948    0.01044   -0.94407
  2 Rh   -0.00608   -0.00074    1.10794
  3 O    -1.20612    0.00088   -0.63334
  4 O     1.20326    0.00070   -0.63485
  5 O    -0.02027   -0.03539   -0.70203
  6 O     0.00601   -0.01116    0.66703
  7 Rh    0.01338   -0.02912   -0.05060
  8 Rh    0.05768    0.04288    0.18826
  9 O    -0.99971    0.00306    0.00422
 10 O     1.01885    0.00452    0.06949
 11 O     0.02660   -0.04574   -0.29254
 12 O    -0.03593    0.01277    0.13084
 13 Rh    0.08199   -0.30288    0.14894
 14 Rh   -0.04322    0.26248   -0.04018
 15 O    -0.10612   -0.04876   -0.04744
 16 O     0.02079   -0.07606   -0.05940
 17 O    -0.01128    0.12429   -0.14971
 18 O    -0.01046   -0.00596   -0.01302
 19 Rh    0.22609   -0.17127   -0.09432
 20 Rh   -0.15568    0.06585   -0.15702
 21 O     0.10781    0.13134    0.10043
 22 O     0.04783   -0.17503    0.01240
 23 O    -0.06067    0.15940    0.07628
 24 O    -0.00144   -0.00332    1.19537
 25 Rh    0.00938   -0.00931   -0.93512
 26 Rh   -0.00664   -0.00073    1.09169
 27 O    -1.23347    0.01380   -0.63685
 28 O     1.23070    0.01401   -0.63831
 29 O    -0.01605    0.00149   -0.65385
 30 O     0.00704   -0.00118    0.75153
 31 Rh    0.02216    0.02002   -0.02854
 32 Rh    0.04630   -0.00690    0.18718
 33 O    -1.03478    0.02435   -0.02117
 34 O     1.05432    0.01687    0.03692
 35 O     0.00533    0.02077   -0.28460
 36 O     0.05817    0.14523    0.10805
 37 Rh    0.04351   -0.30803    0.20271
 38 Rh    0.01450   -0.04888   -0.16012
 39 O    -0.03921    0.08628    0.07038
 40 O    -0.02655    0.27276   -0.09771
 41 O    -0.04178   -0.08117    0.53091
 42 O     0.00992    0.14538   -0.02798
 43 Rh    0.00751   -0.19758   -0.12679
 44 Rh   -0.12233    0.30434   -2.94690
 45 O     0.25433   -0.41316    0.71918
 46 O    -0.17396   -0.09524    0.78470
 47 O     0.06682   -0.13740    0.33281
 48 O    -0.00165    0.01820    1.17059
 49 Rh    0.00955    0.01423   -0.93189
 50 Rh   -0.00589    0.00016    1.10758
 51 O    -1.23317   -0.01360   -0.63635
 52 O     1.23056   -0.01364   -0.63795
 53 O    -0.01919   -0.00622   -0.70468
 54 O     0.00634    0.02173    0.66674
 55 Rh    0.01622   -0.01694   -0.01205
 56 Rh    0.06052    0.06966    0.39764
 57 O    -1.04538   -0.00259    0.00967
 58 O     1.06249    0.00028    0.06511
 59 O     0.02850    0.09019   -0.24881
 60 O    -0.00651   -0.25348   -0.26827
 61 Rh   -0.03791    0.41447    0.04630
 62 Rh   -0.01637   -0.22366   -0.15084
 63 O     0.01035    0.05189    0.00501
 64 O    -0.04730   -0.08387    0.00772
 65 O    -0.00971   -0.02749   -0.06597
 66 O    -0.03006   -0.09697   -0.10726
 67 Rh   -0.13853    0.24842   -0.18877
 68 Rh   -0.11523   -0.09273    0.10920
 69 O     0.15767    0.24945    0.48481
 70 O    -0.06362   -0.04787    0.60513
 71 O    -0.01086   -0.04892    0.30900
 72 N    -0.12325    0.31679   -1.09367
 73 O     0.11885   -0.01471    0.44470
 74 N    -0.00282   -0.26630    0.63801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.225882    4.521120   24.836523    ( 0.0000,  0.0000,  0.0000)
  73 O      3.353322    5.099406   23.812609    ( 0.0000,  0.0000,  0.0000)
  74 N      3.067436    3.970217   25.844407    ( 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  16:50:38  -2.40   +inf  -461.078851    28     1      
iter:   2  16:54:12  -2.20  -2.22  -478.179924    3      1      
iter:   3  16:57:47  -2.47  -1.47  -460.602271    3      1      
iter:   4  17:01:20  -3.07  -2.60  -460.643566    3      1      
iter:   5  17:04:55  -3.25  -2.48  -460.472767    3      1      
iter:   6  17:08:29  -3.64  -3.05  -460.475067    3      1      
iter:   7  17:12:02  -3.96  -2.84  -460.456315    3      1      
iter:   8  17:15:36  -4.21  -3.16  -460.451608    3      1      
iter:   9  17:19:10  -4.48  -3.46  -460.449792    3      1      
iter:  10  17:22:44  -4.45  -3.33  -460.448297    3      1      
iter:  11  17:26:18  -4.00  -3.49  -460.446308    3      1      
iter:  12  17:29:52  -4.60  -3.69  -460.446576    3      1      
iter:  13  17:33:26  -4.87  -3.53  -460.446820    2      1      
iter:  14  17:37:01  -5.21  -3.72  -460.445344    2      1      
iter:  15  17:40:36  -5.38  -3.90  -460.446041    2      1      
iter:  16  17:44:11  -5.62  -4.09  -460.445655    2      1      
iter:  17  17:47:47  -6.28  -4.03  -460.445739    2      1      
iter:  18  17:51:22  -6.31  -4.29  -460.446104    2      1      
iter:  19  17:54:57  -6.52  -3.97  -460.445999    2      1      
iter:  20  17:58:33  -6.66  -4.32  -460.445782    2      1      
iter:  21  18:02:08  -6.74  -4.51  -460.445975    2      1      
iter:  22  18:05:43  -7.04  -4.50  -460.445781    2      1      
iter:  23  18:09:19  -7.45  -4.46  -460.445851    2      1      

Converged after 23 iterations.

Dipole moment: (-93.841046, -51.850295, 0.350118) |e|*Ang

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

Kinetic:       +105.193967
Potential:     -260.180853
External:        +0.000000
XC:            -327.813222
Entropy (-ST):   -1.818005
Local:          +23.263260
--------------------------
Free energy:   -461.354854
Extrapolated:  -460.445851

Fermi level: -6.06333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.26380    0.19584
  0   331     -6.06559    0.11237
  0   332     -6.02409    0.08959
  0   333     -5.99244    0.07330

  1   330     -6.18924    0.34616
  1   331     -6.12661    0.29028
  1   332     -6.07001    0.22964
  1   333     -6.05280    0.21053



Forces in eV/Ang:
  0 O    -0.00211   -0.02318    1.17355
  1 Rh    0.00948    0.01032   -0.94561
  2 Rh   -0.00607   -0.00088    1.10733
  3 O    -1.20714    0.00084   -0.63101
  4 O     1.20427    0.00066   -0.63254
  5 O    -0.02028   -0.03531   -0.70142
  6 O     0.00544   -0.01119    0.66190
  7 Rh    0.01342   -0.02925   -0.05020
  8 Rh    0.05774    0.04229    0.18879
  9 O    -1.00074    0.00305    0.00434
 10 O     1.01987    0.00451    0.06967
 11 O     0.02704   -0.04588   -0.29255
 12 O    -0.03604    0.01184    0.13157
 13 Rh    0.08198   -0.30322    0.14932
 14 Rh   -0.04321    0.26221   -0.03903
 15 O    -0.10603   -0.04883   -0.04683
 16 O     0.02072   -0.07613   -0.05874
 17 O    -0.01089    0.12534   -0.14539
 18 O    -0.01028   -0.00598   -0.01435
 19 Rh    0.22615   -0.16886   -0.09311
 20 Rh   -0.15619    0.06157   -0.16007
 21 O     0.10696    0.13079    0.09763
 22 O     0.04878   -0.17552    0.00922
 23 O    -0.06123    0.15673    0.05611
 24 O    -0.00145   -0.00327    1.19945
 25 Rh    0.00939   -0.00938   -0.93664
 26 Rh   -0.00662   -0.00065    1.09104
 27 O    -1.23449    0.01375   -0.63457
 28 O     1.23172    0.01396   -0.63604
 29 O    -0.01610    0.00153   -0.65334
 30 O     0.00640   -0.00116    0.74653
 31 Rh    0.02219    0.01995   -0.02808
 32 Rh    0.04636   -0.00678    0.18730
 33 O    -1.03584    0.02428   -0.02119
 34 O     1.05539    0.01678    0.03694
 35 O     0.00573    0.02080   -0.28483
 36 O     0.05822    0.14493    0.10984
 37 Rh    0.04338   -0.30575    0.20506
 38 Rh    0.01451   -0.04867   -0.15889
 39 O    -0.03884    0.08639    0.07104
 40 O    -0.02695    0.27287   -0.09712
 41 O    -0.04214   -0.08484    0.52936
 42 O     0.00983    0.14554   -0.02971
 43 Rh    0.00768   -0.20390   -0.13280
 44 Rh   -0.11997    0.32226   -2.95354
 45 O     0.25541   -0.40985    0.71410
 46 O    -0.17484   -0.09213    0.77887
 47 O     0.06624   -0.13508    0.32225
 48 O    -0.00167    0.01825    1.17467
 49 Rh    0.00955    0.01438   -0.93340
 50 Rh   -0.00588    0.00022    1.10703
 51 O    -1.23418   -0.01351   -0.63403
 52 O     1.23157   -0.01356   -0.63564
 53 O    -0.01920   -0.00628   -0.70403
 54 O     0.00575    0.02174    0.66158
 55 Rh    0.01625   -0.01669   -0.01159
 56 Rh    0.06056    0.06997    0.39806
 57 O    -1.04639   -0.00249    0.00972
 58 O     1.06351    0.00039    0.06519
 59 O     0.02891    0.09026   -0.24892
 60 O    -0.00655   -0.25277   -0.26716
 61 Rh   -0.03796    0.41411    0.04800
 62 Rh   -0.01637   -0.22362   -0.14951
 63 O     0.01077    0.05189    0.00572
 64 O    -0.04776   -0.08386    0.00856
 65 O    -0.00943   -0.02894   -0.06263
 66 O    -0.02974   -0.09716   -0.10894
 67 Rh   -0.13876    0.25191   -0.19736
 68 Rh   -0.11522   -0.08701    0.10444
 69 O     0.15870    0.24695    0.48086
 70 O    -0.06454   -0.05012    0.60083
 71 O    -0.01112   -0.04884    0.29570
 72 N    -0.68070   -1.75759    3.02595
 73 O     0.26224    0.70827   -1.04723
 74 N     0.39545    1.17153   -2.09256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224166    4.511521   24.842111    ( 0.0000,  0.0000,  0.0000)
  73 O      3.349798    5.104732   23.805404    ( 0.0000,  0.0000,  0.0000)
  74 N      3.068465    3.982508   25.838039    ( 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  18:39:39  -2.68   +inf  -460.580944    3      1      
iter:   2  18:43:15  -3.20  -2.75  -460.636814    3      1      
iter:   3  18:46:51  -3.48  -2.55  -460.582664    3      1      
iter:   4  18:50:27  -3.43  -2.63  -460.750308    3      1      
iter:   5  18:54:02  -3.38  -2.33  -460.518823    3      1      
iter:   6  18:57:36  -3.99  -2.90  -460.496515    3      1      
iter:   7  19:01:11  -4.35  -3.33  -460.495161    2      1      
iter:   8  19:04:47  -4.64  -3.30  -460.490837    3      1      
iter:   9  19:08:23  -4.37  -3.52  -460.485496    3      1      
iter:  10  19:11:58  -4.30  -3.44  -460.485032    3      1      
iter:  11  19:15:34  -4.96  -3.60  -460.488238    2      1      
iter:  12  19:18:59  -4.87  -3.46  -460.484588    3      1      
iter:  13  19:22:18  -5.27  -3.71  -460.485351    2      1      
iter:  14  19:25:36  -5.37  -3.99  -460.484888    3      1      
iter:  15  19:28:55  -5.60  -3.92  -460.484885    2      1      
iter:  16  19:32:14  -5.95  -4.16  -460.484937    2      1      
iter:  17  19:35:32  -6.39  -4.35  -460.484927    2      1      
iter:  18  19:38:51  -6.74  -4.55  -460.484570    2      1      
iter:  19  19:42:08  -6.66  -4.11  -460.485029    2      1      
iter:  20  19:45:26  -6.88  -4.53  -460.484865    2      1      
iter:  21  19:48:44  -6.99  -4.60  -460.484933    2      1      
iter:  22  19:52:02  -7.29  -4.39  -460.484974    2      1      
iter:  23  19:55:20  -7.40  -4.72  -460.484991    2      1      

Converged after 23 iterations.

Dipole moment: (-93.843446, -51.864151, 0.403868) |e|*Ang

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

Kinetic:       +105.784817
Potential:     -260.638489
External:        +0.000000
XC:            -327.982369
Entropy (-ST):   -1.816448
Local:          +23.259274
--------------------------
Free energy:   -461.393215
Extrapolated:  -460.484991

Fermi level: -6.01739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21829    0.19594
  0   331     -6.01998    0.11255
  0   332     -5.97808    0.08955
  0   333     -5.94542    0.07277

  1   330     -6.14350    0.34632
  1   331     -6.08078    0.29039
  1   332     -6.02362    0.22915
  1   333     -6.00684    0.21051



Forces in eV/Ang:
  0 O    -0.00210   -0.02317    1.16875
  1 Rh    0.00951    0.01017   -0.94644
  2 Rh   -0.00607   -0.00089    1.10576
  3 O    -1.20585    0.00082   -0.63298
  4 O     1.20298    0.00064   -0.63448
  5 O    -0.02019   -0.03549   -0.70102
  6 O     0.00620   -0.01123    0.66490
  7 Rh    0.01337   -0.02949   -0.05246
  8 Rh    0.05761    0.04255    0.18637
  9 O    -0.99937    0.00300    0.00376
 10 O     1.01852    0.00446    0.06901
 11 O     0.02654   -0.04583   -0.29298
 12 O    -0.03602    0.01266    0.13049
 13 Rh    0.08202   -0.30334    0.14827
 14 Rh   -0.04327    0.26216   -0.04138
 15 O    -0.10625   -0.04881   -0.04796
 16 O     0.02091   -0.07610   -0.06012
 17 O    -0.01109    0.12458   -0.15116
 18 O    -0.01059   -0.00581   -0.01260
 19 Rh    0.22633   -0.17154   -0.09492
 20 Rh   -0.15574    0.06374   -0.15349
 21 O     0.10818    0.13101    0.09856
 22 O     0.04723   -0.17532    0.01036
 23 O    -0.06055    0.16045    0.07948
 24 O    -0.00145   -0.00321    1.19462
 25 Rh    0.00940   -0.00924   -0.93756
 26 Rh   -0.00663   -0.00053    1.08951
 27 O    -1.23319    0.01381   -0.63656
 28 O     1.23042    0.01402   -0.63801
 29 O    -0.01597    0.00161   -0.65285
 30 O     0.00724   -0.00108    0.74937
 31 Rh    0.02217    0.02007   -0.03042
 32 Rh    0.04624   -0.00652    0.18528
 33 O    -1.03446    0.02437   -0.02171
 34 O     1.05400    0.01689    0.03636
 35 O     0.00525    0.02095   -0.28526
 36 O     0.05804    0.14526    0.10774
 37 Rh    0.04361   -0.30798    0.20179
 38 Rh    0.01445   -0.04859   -0.16117
 39 O    -0.03940    0.08635    0.07044
 40 O    -0.02636    0.27283   -0.09825
 41 O    -0.04157   -0.08354    0.52877
 42 O     0.00992    0.14530   -0.02735
 43 Rh    0.00771   -0.19905   -0.12512
 44 Rh   -0.12235    0.31541   -2.93832
 45 O     0.25515   -0.41342    0.72338
 46 O    -0.17473   -0.09550    0.78918
 47 O     0.06702   -0.13710    0.33898
 48 O    -0.00166    0.01818    1.17000
 49 Rh    0.00957    0.01442   -0.93431
 50 Rh   -0.00588    0.00011    1.10555
 51 O    -1.23290   -0.01355   -0.63596
 52 O     1.23028   -0.01360   -0.63754
 53 O    -0.01909   -0.00617   -0.70359
 54 O     0.00653    0.02172    0.66449
 55 Rh    0.01621   -0.01660   -0.01392
 56 Rh    0.06044    0.06950    0.39567
 57 O    -1.04503   -0.00254    0.00919
 58 O     1.06215    0.00033    0.06461
 59 O     0.02838    0.09010   -0.24925
 60 O    -0.00656   -0.25369   -0.26834
 61 Rh   -0.03783    0.41578    0.04503
 62 Rh   -0.01643   -0.22364   -0.15222
 63 O     0.01010    0.05189    0.00471
 64 O    -0.04705   -0.08386    0.00728
 65 O    -0.00960   -0.02757   -0.06730
 66 O    -0.03023   -0.09699   -0.10676
 67 Rh   -0.13836    0.24959   -0.18771
 68 Rh   -0.11530   -0.09167    0.11269
 69 O     0.15687    0.24954    0.48969
 70 O    -0.06273   -0.04762    0.61023
 71 O    -0.01088   -0.05025    0.31198
 72 N    -0.27236   -0.02969    0.12337
 73 O     0.13533    0.03435    0.08780
 74 N     0.11442    0.07775   -0.21136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218355    4.503894   24.848606    ( 0.0000,  0.0000,  0.0000)
  73 O      3.348793    5.108933   23.805696    ( 0.0000,  0.0000,  0.0000)
  74 N      3.071794    3.989547   25.833386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:23:59  -2.86   +inf  -461.014195    4      1      
iter:   2  20:27:17  -2.07  -2.18  -481.643657    36     1      
iter:   3  20:30:36  -2.50  -1.45  -461.304293    3      1      
iter:   4  20:33:54  -2.92  -2.15  -460.522630    3      1      
iter:   5  20:37:12  -3.63  -2.97  -460.509947    3      1      
iter:   6  20:40:29  -3.66  -2.96  -460.481213    3      1      
iter:   7  20:43:47  -4.10  -3.31  -460.484055    3      1      
iter:   8  20:47:05  -4.25  -3.17  -460.474470    3      1      
iter:   9  20:50:23  -4.82  -3.64  -460.475434    3      1      
iter:  10  20:53:41  -4.92  -3.37  -460.471207    3      1      
iter:  11  20:56:59  -4.92  -3.71  -460.473988    3      1      
iter:  12  21:00:17  -4.68  -3.46  -460.468956    3      1      
iter:  13  21:03:35  -5.23  -3.79  -460.469270    3      1      
iter:  14  21:06:53  -5.33  -4.02  -460.468887    2      1      
iter:  15  21:10:11  -5.53  -3.82  -460.469798    2      1      
iter:  16  21:13:29  -5.59  -3.68  -460.468663    3      1      
iter:  17  21:16:47  -5.76  -4.08  -460.469257    2      1      
iter:  18  21:20:06  -6.27  -4.20  -460.468848    2      1      
iter:  19  21:23:23  -6.50  -4.36  -460.469161    2      1      
iter:  20  21:26:41  -6.82  -4.49  -460.468937    2      1      
iter:  21  21:29:58  -6.82  -4.33  -460.469179    2      1      
iter:  22  21:33:02  -7.17  -4.50  -460.469076    2      1      
iter:  23  21:36:05  -7.24  -4.66  -460.469220    2      1      
iter:  24  21:39:08  -7.53  -4.68  -460.469022    2      1      

Converged after 24 iterations.

Dipole moment: (-93.846259, -51.872751, 0.439144) |e|*Ang

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

Kinetic:       +107.221606
Potential:     -261.785400
External:        +0.000000
XC:            -328.259839
Entropy (-ST):   -1.816069
Local:          +23.262646
--------------------------
Free energy:   -461.377057
Extrapolated:  -460.469022

Fermi level: -5.98669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.18739    0.19589
  0   331     -5.98928    0.11255
  0   332     -5.94746    0.08959
  0   333     -5.91402    0.07243

  1   330     -6.11286    0.34636
  1   331     -6.05025    0.29056
  1   332     -5.99235    0.22851
  1   333     -5.97629    0.21068



Forces in eV/Ang:
  0 O    -0.00209   -0.02313    1.16825
  1 Rh    0.00951    0.01059   -0.94720
  2 Rh   -0.00608   -0.00083    1.10434
  3 O    -1.20575    0.00093   -0.63421
  4 O     1.20288    0.00075   -0.63570
  5 O    -0.02023   -0.03550   -0.70165
  6 O     0.00601   -0.01122    0.66516
  7 Rh    0.01343   -0.02890   -0.05219
  8 Rh    0.05763    0.04290    0.18609
  9 O    -0.99980    0.00310    0.00348
 10 O     1.01895    0.00456    0.06874
 11 O     0.02680   -0.04584   -0.29356
 12 O    -0.03622    0.01348    0.13166
 13 Rh    0.08199   -0.30266    0.14969
 14 Rh   -0.04322    0.26234   -0.04017
 15 O    -0.10635   -0.04870   -0.04763
 16 O     0.02101   -0.07599   -0.05984
 17 O    -0.01095    0.12419   -0.15084
 18 O    -0.01052   -0.00609   -0.01226
 19 Rh    0.22605   -0.17250   -0.09264
 20 Rh   -0.15537    0.06497   -0.15329
 21 O     0.10766    0.13161    0.10308
 22 O     0.04797   -0.17470    0.01502
 23 O    -0.06042    0.16054    0.08378
 24 O    -0.00145   -0.00336    1.19395
 25 Rh    0.00939   -0.00953   -0.93832
 26 Rh   -0.00664   -0.00086    1.08798
 27 O    -1.23311    0.01371   -0.63775
 28 O     1.23033    0.01392   -0.63919
 29 O    -0.01605    0.00140   -0.65350
 30 O     0.00702   -0.00127    0.74971
 31 Rh    0.02221    0.01964   -0.03022
 32 Rh    0.04631   -0.00707    0.18515
 33 O    -1.03488    0.02427   -0.02202
 34 O     1.05441    0.01680    0.03607
 35 O     0.00554    0.02065   -0.28551
 36 O     0.05795    0.14518    0.10829
 37 Rh    0.04385   -0.30998    0.20275
 38 Rh    0.01446   -0.04919   -0.16007
 39 O    -0.03962    0.08621    0.07068
 40 O    -0.02615    0.27265   -0.09815
 41 O    -0.04142   -0.08264    0.53703
 42 O     0.00990    0.14513   -0.02714
 43 Rh    0.00722   -0.19659   -0.12396
 44 Rh   -0.12519    0.31182   -2.92557
 45 O     0.25452   -0.41396    0.72337
 46 O    -0.17403   -0.09604    0.78899
 47 O     0.06666   -0.13834    0.33834
 48 O    -0.00166    0.01829    1.16919
 49 Rh    0.00956    0.01429   -0.93511
 50 Rh   -0.00589    0.00038    1.10389
 51 O    -1.23281   -0.01356   -0.63731
 52 O     1.23020   -0.01361   -0.63889
 53 O    -0.01917   -0.00602   -0.70427
 54 O     0.00632    0.02185    0.66494
 55 Rh    0.01628   -0.01678   -0.01374
 56 Rh    0.06049    0.06979    0.39546
 57 O    -1.04547   -0.00255    0.00880
 58 O     1.06257    0.00031    0.06426
 59 O     0.02871    0.09037   -0.24978
 60 O    -0.00675   -0.25433   -0.26754
 61 Rh   -0.03765    0.41658    0.04624
 62 Rh   -0.01636   -0.22317   -0.15088
 63 O     0.00995    0.05192    0.00507
 64 O    -0.04692   -0.08380    0.00760
 65 O    -0.00936   -0.02689   -0.06628
 66 O    -0.03019   -0.09674   -0.10620
 67 Rh   -0.13794    0.24832   -0.18380
 68 Rh   -0.11547   -0.09360    0.11392
 69 O     0.15714    0.25021    0.48892
 70 O    -0.06274   -0.04727    0.60806
 71 O    -0.01098   -0.04918    0.31379
 72 N     0.11815    1.26444   -2.21184
 73 O     0.03707   -0.32970    0.64734
 74 N    -0.16743   -0.86959    1.55984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215200    4.504423   24.840119    ( 0.0000,  0.0000,  0.0000)
  73 O      3.347385    5.109638   23.810337    ( 0.0000,  0.0000,  0.0000)
  74 N      3.074005    3.991187   25.840320    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:51:43  -3.03   +inf  -460.581917    3      1      
iter:   2  21:54:47  -3.18  -2.67  -461.374380    3      1      
iter:   3  21:57:51  -3.35  -2.08  -460.687737    3      1      
iter:   4  22:00:54  -3.73  -2.41  -460.503179    3      1      
iter:   5  22:03:58  -4.04  -3.21  -460.490253    3      1      
iter:   6  22:07:02  -4.13  -3.47  -460.488228    3      1      
iter:   7  22:10:05  -4.58  -3.26  -460.486545    3      1      
iter:   8  22:13:09  -5.01  -3.50  -460.487081    3      1      
iter:   9  22:16:13  -5.12  -3.85  -460.485670    3      1      
iter:  10  22:19:16  -5.25  -3.75  -460.486917    2      1      
iter:  11  22:22:19  -4.86  -3.50  -460.488058    3      1      
iter:  12  22:25:23  -5.40  -3.50  -460.485382    2      1      
iter:  13  22:28:26  -5.35  -3.85  -460.486385    2      1      
iter:  14  22:31:30  -5.73  -3.86  -460.486084    2      1      
iter:  15  22:34:35  -5.88  -4.08  -460.485713    2      1      
iter:  16  22:37:38  -5.98  -4.22  -460.485864    2      1      
iter:  17  22:40:42  -6.68  -4.22  -460.485941    2      1      
iter:  18  22:43:46  -6.58  -4.25  -460.485616    2      1      
iter:  19  22:46:49  -7.27  -4.48  -460.485833    2      1      
iter:  20  22:49:53  -7.08  -4.59  -460.485725    2      1      
iter:  21  22:52:58  -7.05  -4.88  -460.485672    2      1      
iter:  22  22:56:01  -7.39  -4.80  -460.485736    2      1      
iter:  23  22:59:03  -7.55  -4.55  -460.485733    2      1      

Converged after 23 iterations.

Dipole moment: (-93.845507, -51.865960, 0.408720) |e|*Ang

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

Kinetic:       +106.647104
Potential:     -261.352785
External:        +0.000000
XC:            -328.137054
Entropy (-ST):   -1.816228
Local:          +23.265116
--------------------------
Free energy:   -461.393847
Extrapolated:  -460.485733

Fermi level: -6.01279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21359    0.19592
  0   331     -6.01536    0.11254
  0   332     -5.97354    0.08958
  0   333     -5.94027    0.07250

  1   330     -6.13896    0.34636
  1   331     -6.07627    0.29048
  1   332     -6.01871    0.22879
  1   333     -6.00234    0.21062



Forces in eV/Ang:
  0 O    -0.00210   -0.02297    1.17082
  1 Rh    0.00950    0.01046   -0.94542
  2 Rh   -0.00608   -0.00041    1.10721
  3 O    -1.20577    0.00089   -0.63302
  4 O     1.20290    0.00071   -0.63452
  5 O    -0.02022   -0.03526   -0.70187
  6 O     0.00598   -0.01104    0.66496
  7 Rh    0.01343   -0.02907   -0.05212
  8 Rh    0.05764    0.04358    0.18643
  9 O    -0.99981    0.00307    0.00353
 10 O     1.01896    0.00453    0.06882
 11 O     0.02679   -0.04542   -0.29316
 12 O    -0.03618    0.01354    0.13126
 13 Rh    0.08197   -0.30289    0.14989
 14 Rh   -0.04322    0.26324   -0.04003
 15 O    -0.10602   -0.04876   -0.04740
 16 O     0.02068   -0.07605   -0.05971
 17 O    -0.01100    0.12526   -0.15008
 18 O    -0.01049   -0.00545   -0.01242
 19 Rh    0.22631   -0.17163   -0.10097
 20 Rh   -0.15546    0.06394   -0.16459
 21 O     0.10869    0.13137    0.09657
 22 O     0.04684   -0.17498    0.00834
 23 O    -0.06068    0.15896    0.06907
 24 O    -0.00145   -0.00332    1.19684
 25 Rh    0.00939   -0.00890   -0.93652
 26 Rh   -0.00664   -0.00075    1.09112
 27 O    -1.23314    0.01390   -0.63633
 28 O     1.23037    0.01411   -0.63777
 29 O    -0.01599    0.00146   -0.65374
 30 O     0.00700   -0.00120    0.74918
 31 Rh    0.02218    0.02054   -0.03002
 32 Rh    0.04627   -0.00691    0.18554
 33 O    -1.03494    0.02442   -0.02183
 34 O     1.05449    0.01695    0.03626
 35 O     0.00540    0.02072   -0.28537
 36 O     0.05802    0.14509    0.10806
 37 Rh    0.04390   -0.30794    0.20391
 38 Rh    0.01448   -0.04892   -0.15963
 39 O    -0.03931    0.08647    0.07093
 40 O    -0.02646    0.27289   -0.09760
 41 O    -0.04180   -0.08463    0.53577
 42 O     0.00993    0.14517   -0.02724
 43 Rh    0.00714   -0.19809   -0.13452
 44 Rh   -0.12449    0.32324   -2.93300
 45 O     0.25515   -0.41206    0.71578
 46 O    -0.17446   -0.09400    0.78103
 47 O     0.06582   -0.13702    0.32902
 48 O    -0.00166    0.01809    1.17184
 49 Rh    0.00955    0.01379   -0.93329
 50 Rh   -0.00589   -0.00015    1.10684
 51 O    -1.23284   -0.01371   -0.63585
 52 O     1.23022   -0.01375   -0.63743
 53 O    -0.01915   -0.00627   -0.70446
 54 O     0.00629    0.02162    0.66469
 55 Rh    0.01624   -0.01748   -0.01351
 56 Rh    0.06048    0.06886    0.39576
 57 O    -1.04552   -0.00267    0.00899
 58 O     1.06263    0.00019    0.06444
 59 O     0.02869    0.08988   -0.24936
 60 O    -0.00670   -0.25458   -0.26782
 61 Rh   -0.03753    0.41569    0.04716
 62 Rh   -0.01638   -0.22435   -0.15075
 63 O     0.01026    0.05173    0.00548
 64 O    -0.04723   -0.08395    0.00809
 65 O    -0.00946   -0.02810   -0.06578
 66 O    -0.03016   -0.09741   -0.10658
 67 Rh   -0.13808    0.24864   -0.19502
 68 Rh   -0.11540   -0.09264    0.10301
 69 O     0.15830    0.24889    0.48119
 70 O    -0.06367   -0.04864    0.60015
 71 O    -0.01110   -0.04907    0.30215
 72 N    -0.09291    0.30476   -0.21871
 73 O     0.08639    0.00359   -0.03851
 74 N     0.01513   -0.20386    0.19360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212337    4.505776   24.840546    ( 0.0000,  0.0000,  0.0000)
  73 O      3.347203    5.109134   23.810506    ( 0.0000,  0.0000,  0.0000)
  74 N      3.076770    3.991688   25.842684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:07:29  -4.05   +inf  -460.493854    3      1      
iter:   2  23:10:34  -4.21  -3.23  -460.555489    3      1      
iter:   3  23:13:39  -4.31  -2.66  -460.498684    3      1      
iter:   4  23:16:43  -4.74  -2.93  -460.487113    3      1      
iter:   5  23:19:48  -5.39  -4.15  -460.486417    2      1      
iter:   6  23:22:52  -5.54  -4.14  -460.486185    3      1      
iter:   7  23:25:56  -5.93  -4.06  -460.486300    2      1      
iter:   8  23:29:01  -6.35  -4.35  -460.486467    2      1      
iter:   9  23:32:05  -6.63  -4.07  -460.486389    2      1      
iter:  10  23:35:09  -6.48  -4.40  -460.486666    2      1      
iter:  11  23:38:13  -6.65  -4.65  -460.486506    2      1      
iter:  12  23:41:18  -6.76  -4.72  -460.486649    2      1      
iter:  13  23:44:23  -7.38  -4.77  -460.486569    2      1      
iter:  14  23:47:27  -7.58  -4.92  -460.486544    2      1      

Converged after 14 iterations.

Dipole moment: (-93.846584, -51.865702, 0.406922) |e|*Ang

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

Kinetic:       +106.389240
Potential:     -261.136396
External:        +0.000000
XC:            -328.094671
Entropy (-ST):   -1.816315
Local:          +23.263441
--------------------------
Free energy:   -461.394702
Extrapolated:  -460.486544

Fermi level: -6.01347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21428    0.19592
  0   331     -6.01593    0.11248
  0   332     -5.97434    0.08965
  0   333     -5.94087    0.07246

  1   330     -6.13984    0.34652
  1   331     -6.07671    0.29024
  1   332     -6.01912    0.22850
  1   333     -6.00288    0.21046



Forces in eV/Ang:
  0 O    -0.00209   -0.02296    1.17008
  1 Rh    0.00947    0.01046   -0.94279
  2 Rh   -0.00608   -0.00051    1.10903
  3 O    -1.20628    0.00090   -0.63296
  4 O     1.20341    0.00072   -0.63448
  5 O    -0.02031   -0.03527   -0.70225
  6 O     0.00592   -0.01100    0.66776
  7 Rh    0.01337   -0.02907   -0.04976
  8 Rh    0.05770    0.04334    0.18910
  9 O    -0.99982    0.00307    0.00453
 10 O     1.01898    0.00453    0.06981
 11 O     0.02665   -0.04552   -0.29213
 12 O    -0.03590    0.01374    0.13140
 13 Rh    0.08193   -0.30292    0.14991
 14 Rh   -0.04316    0.26300   -0.03933
 15 O    -0.10582   -0.04875   -0.04686
 16 O     0.02048   -0.07604   -0.05870
 17 O    -0.01132    0.12483   -0.14897
 18 O    -0.01050   -0.00590   -0.01374
 19 Rh    0.22605   -0.17135   -0.09416
 20 Rh   -0.15547    0.06446   -0.15665
 21 O     0.10765    0.13124    0.09946
 22 O     0.04804   -0.17499    0.01147
 23 O    -0.06044    0.15966    0.07592
 24 O    -0.00143   -0.00333    1.19609
 25 Rh    0.00935   -0.00903   -0.93383
 26 Rh   -0.00664   -0.00076    1.09291
 27 O    -1.23364    0.01388   -0.63632
 28 O     1.23088    0.01409   -0.63779
 29 O    -0.01608    0.00146   -0.65410
 30 O     0.00694   -0.00120    0.75217
 31 Rh    0.02213    0.02036   -0.02769
 32 Rh    0.04632   -0.00691    0.18810
 33 O    -1.03493    0.02441   -0.02086
 34 O     1.05449    0.01694    0.03725
 35 O     0.00535    0.02072   -0.28410
 36 O     0.05827    0.14505    0.10846
 37 Rh    0.04397   -0.30767    0.20425
 38 Rh    0.01457   -0.04892   -0.15923
 39 O    -0.03898    0.08645    0.07075
 40 O    -0.02682    0.27284   -0.09697
 41 O    -0.04206   -0.08447    0.53787
 42 O     0.00994    0.14528   -0.02857
 43 Rh    0.00716   -0.19833   -0.12776
 44 Rh   -0.12650    0.32193   -2.92766
 45 O     0.25475   -0.41193    0.71913
 46 O    -0.17403   -0.09383    0.78421
 47 O     0.06589   -0.13709    0.33558
 48 O    -0.00165    0.01810    1.17110
 49 Rh    0.00952    0.01391   -0.93061
 50 Rh   -0.00589   -0.00005    1.10865
 51 O    -1.23334   -0.01369   -0.63585
 52 O     1.23073   -0.01374   -0.63745
 53 O    -0.01923   -0.00628   -0.70487
 54 O     0.00624    0.02158    0.66750
 55 Rh    0.01619   -0.01730   -0.01119
 56 Rh    0.06052    0.06913    0.39839
 57 O    -1.04551   -0.00267    0.00998
 58 O     1.06262    0.00019    0.06543
 59 O     0.02856    0.08998   -0.24839
 60 O    -0.00645   -0.25479   -0.26763
 61 Rh   -0.03740    0.41549    0.04751
 62 Rh   -0.01630   -0.22413   -0.15002
 63 O     0.01056    0.05173    0.00549
 64 O    -0.04757   -0.08393    0.00828
 65 O    -0.00974   -0.02778   -0.06481
 66 O    -0.03013   -0.09706   -0.10795
 67 Rh   -0.13777    0.24865   -0.18884
 68 Rh   -0.11556   -0.09285    0.11015
 69 O     0.15717    0.24859    0.48577
 70 O    -0.06260   -0.04906    0.60417
 71 O    -0.01097   -0.04959    0.30879
 72 N    -0.06662    0.25340   -0.11784
 73 O     0.05808   -0.01141   -0.01302
 74 N    -0.00589   -0.13758    0.08594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207529    4.510504   24.841018    ( 0.0000,  0.0000,  0.0000)
  73 O      3.346429    5.107010   23.810554    ( 0.0000,  0.0000,  0.0000)
  74 N      3.080708    3.992360   25.846242    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:21  -3.44   +inf  -460.748488    3      1      
iter:   2  00:13:25  -2.44  -2.36  -471.906280    3      1      
iter:   3  00:16:29  -2.77  -1.55  -460.549508    3      1      
iter:   4  00:19:32  -3.40  -2.74  -460.493767    3      1      
iter:   5  00:22:36  -4.19  -3.34  -460.491701    3      1      
iter:   6  00:25:40  -4.57  -3.47  -460.488126    3      1      
iter:   7  00:28:44  -4.86  -3.65  -460.486983    3      1      
iter:   8  00:31:48  -5.31  -3.89  -460.486845    3      1      
iter:   9  00:34:51  -5.62  -3.90  -460.487513    2      1      
iter:  10  00:37:55  -6.15  -4.16  -460.486722    2      1      
iter:  11  00:40:59  -6.07  -3.95  -460.486941    3      1      
iter:  12  00:44:03  -5.96  -4.00  -460.486935    2      1      
iter:  13  00:47:08  -6.07  -4.29  -460.487041    2      1      
iter:  14  00:50:12  -6.53  -4.23  -460.486862    2      1      
iter:  15  00:53:16  -6.50  -4.59  -460.487001    2      1      
iter:  16  00:56:19  -6.90  -4.42  -460.486585    2      1      
iter:  17  00:59:23  -6.85  -4.37  -460.486880    2      1      
iter:  18  01:02:28  -7.13  -4.36  -460.486864    2      1      
iter:  19  01:05:32  -7.39  -4.70  -460.486867    2      1      
iter:  20  01:08:33  -7.27  -4.56  -460.486776    2      1      
iter:  21  01:11:33  -7.58  -5.03  -460.486821    2      1      

Converged after 21 iterations.

Dipole moment: (-93.847097, -51.863296, 0.398919) |e|*Ang

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

Kinetic:       +106.188017
Potential:     -260.978597
External:        +0.000000
XC:            -328.052056
Entropy (-ST):   -1.816474
Local:          +23.264052
--------------------------
Free energy:   -461.395058
Extrapolated:  -460.486821

Fermi level: -6.02130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22213    0.19593
  0   331     -6.02384    0.11252
  0   332     -5.98204    0.08957
  0   333     -5.94909    0.07265

  1   330     -6.14744    0.34634
  1   331     -6.08469    0.29039
  1   332     -6.02743    0.22903
  1   333     -6.01076    0.21052



Forces in eV/Ang:
  0 O    -0.00209   -0.02308    1.17017
  1 Rh    0.00951    0.01046   -0.94539
  2 Rh   -0.00608   -0.00064    1.10762
  3 O    -1.20585    0.00089   -0.63311
  4 O     1.20298    0.00071   -0.63459
  5 O    -0.02021   -0.03536   -0.70179
  6 O     0.00615   -0.01116    0.66675
  7 Rh    0.01336   -0.02908   -0.05179
  8 Rh    0.05760    0.04306    0.18714
  9 O    -0.99952    0.00307    0.00422
 10 O     1.01869    0.00454    0.06951
 11 O     0.02657   -0.04562   -0.29272
 12 O    -0.03610    0.01287    0.13053
 13 Rh    0.08192   -0.30295    0.14889
 14 Rh   -0.04319    0.26271   -0.04056
 15 O    -0.10609   -0.04876   -0.04743
 16 O     0.02076   -0.07605   -0.05965
 17 O    -0.01113    0.12515   -0.15055
 18 O    -0.01059   -0.00567   -0.01258
 19 Rh    0.22625   -0.17110   -0.09860
 20 Rh   -0.15534    0.06370   -0.16161
 21 O     0.10841    0.13115    0.09616
 22 O     0.04720   -0.17512    0.00796
 23 O    -0.06046    0.15915    0.07241
 24 O    -0.00144   -0.00332    1.19607
 25 Rh    0.00938   -0.00922   -0.93646
 26 Rh   -0.00665   -0.00075    1.09141
 27 O    -1.23321    0.01383   -0.63654
 28 O     1.23044    0.01404   -0.63797
 29 O    -0.01599    0.00146   -0.65363
 30 O     0.00719   -0.00120    0.75121
 31 Rh    0.02215    0.02015   -0.02971
 32 Rh    0.04624   -0.00692    0.18614
 33 O    -1.03466    0.02433   -0.02113
 34 O     1.05421    0.01686    0.03698
 35 O     0.00529    0.02073   -0.28483
 36 O     0.05805    0.14504    0.10769
 37 Rh    0.04431   -0.30797    0.20295
 38 Rh    0.01448   -0.04891   -0.16022
 39 O    -0.03927    0.08637    0.07087
 40 O    -0.02652    0.27274   -0.09765
 41 O    -0.04212   -0.08463    0.53061
 42 O     0.00991    0.14522   -0.02747
 43 Rh    0.00705   -0.19941   -0.13152
 44 Rh   -0.12823    0.32218   -2.93936
 45 O     0.25516   -0.41242    0.71816
 46 O    -0.17428   -0.09431    0.78339
 47 O     0.06541   -0.13670    0.33410
 48 O    -0.00165    0.01820    1.17120
 49 Rh    0.00955    0.01411   -0.93323
 50 Rh   -0.00590    0.00008    1.10724
 51 O    -1.23291   -0.01364   -0.63606
 52 O     1.23029   -0.01368   -0.63763
 53 O    -0.01913   -0.00617   -0.70439
 54 O     0.00647    0.02174    0.66648
 55 Rh    0.01621   -0.01707   -0.01322
 56 Rh    0.06043    0.06938    0.39644
 57 O    -1.04524   -0.00258    0.00969
 58 O     1.06235    0.00028    0.06515
 59 O     0.02846    0.09008   -0.24897
 60 O    -0.00663   -0.25388   -0.26841
 61 Rh   -0.03712    0.41579    0.04617
 62 Rh   -0.01635   -0.22385   -0.15122
 63 O     0.01029    0.05182    0.00536
 64 O    -0.04729   -0.08381    0.00791
 65 O    -0.00961   -0.02805   -0.06655
 66 O    -0.03030   -0.09717   -0.10682
 67 Rh   -0.13778    0.24940   -0.19332
 68 Rh   -0.11548   -0.09180    0.10577
 69 O     0.15794    0.24895    0.48477
 70 O    -0.06304   -0.04853    0.60301
 71 O    -0.01105   -0.04948    0.30607
 72 N    -0.04057   -0.06019    0.34894
 73 O     0.04928    0.10289   -0.15581
 74 N    -0.01998    0.06548   -0.26558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.200327    4.519136   24.844864    ( 0.0000,  0.0000,  0.0000)
  73 O      3.344693    5.102695   23.808498    ( 0.0000,  0.0000,  0.0000)
  74 N      3.086890    3.994357   25.850463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:18:32  -3.07   +inf  -460.490032    3      1      
iter:   2  01:21:36  -3.55  -3.13  -460.753796    3      1      
iter:   3  01:24:41  -3.92  -2.35  -460.484856    3      1      
iter:   4  01:27:45  -4.38  -3.68  -460.486269    3      1      
iter:   5  01:30:49  -4.58  -3.83  -460.484617    3      1      
iter:   6  01:33:53  -4.93  -3.73  -460.485039    3      1      
iter:   7  01:36:58  -5.28  -4.07  -460.484731    2      1      
iter:   8  01:40:02  -5.59  -4.01  -460.485055    2      1      
iter:   9  01:43:05  -5.75  -3.89  -460.485262    2      1      
iter:  10  01:46:09  -5.79  -3.86  -460.485165    2      1      
iter:  11  01:49:13  -6.31  -4.34  -460.484721    2      1      
iter:  12  01:52:18  -6.27  -4.27  -460.485276    2      1      
iter:  13  01:55:22  -6.87  -4.33  -460.484998    2      1      
iter:  14  01:58:26  -6.91  -4.66  -460.485000    2      1      
iter:  15  02:01:29  -7.04  -4.75  -460.485110    2      1      
iter:  16  02:04:33  -7.03  -4.17  -460.484939    2      1      
iter:  17  02:07:37  -7.45  -4.94  -460.484915    2      1      

Converged after 17 iterations.

Dipole moment: (-93.849243, -51.861622, 0.394139) |e|*Ang

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

Kinetic:       +106.017523
Potential:     -260.844185
External:        +0.000000
XC:            -328.013276
Entropy (-ST):   -1.816770
Local:          +23.263408
--------------------------
Free energy:   -461.393300
Extrapolated:  -460.484915

Fermi level: -6.02526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22595    0.19589
  0   331     -6.02772    0.11248
  0   332     -5.98603    0.08959
  0   333     -5.95317    0.07271

  1   330     -6.15136    0.34631
  1   331     -6.08865    0.29039
  1   332     -6.03137    0.22901
  1   333     -6.01473    0.21053



Forces in eV/Ang:
  0 O    -0.00209   -0.02302    1.17083
  1 Rh    0.00951    0.01046   -0.94489
  2 Rh   -0.00607   -0.00055    1.10750
  3 O    -1.20593    0.00089   -0.63252
  4 O     1.20306    0.00071   -0.63403
  5 O    -0.02023   -0.03525   -0.70173
  6 O     0.00600   -0.01106    0.66589
  7 Rh    0.01338   -0.02908   -0.05143
  8 Rh    0.05762    0.04322    0.18752
  9 O    -0.99971    0.00307    0.00390
 10 O     1.01889    0.00454    0.06916
 11 O     0.02670   -0.04551   -0.29283
 12 O    -0.03615    0.01306    0.13094
 13 Rh    0.08185   -0.30294    0.14959
 14 Rh   -0.04316    0.26293   -0.03969
 15 O    -0.10607   -0.04876   -0.04718
 16 O     0.02072   -0.07605   -0.05937
 17 O    -0.01099    0.12499   -0.14879
 18 O    -0.01065   -0.00577   -0.01315
 19 Rh    0.22611   -0.17061   -0.09626
 20 Rh   -0.15530    0.06450   -0.16045
 21 O     0.10804    0.13096    0.09636
 22 O     0.04767   -0.17524    0.00830
 23 O    -0.06022    0.15871    0.07082
 24 O    -0.00143   -0.00332    1.19681
 25 Rh    0.00937   -0.00911   -0.93593
 26 Rh   -0.00664   -0.00075    1.09137
 27 O    -1.23329    0.01387   -0.63592
 28 O     1.23052    0.01408   -0.63738
 29 O    -0.01603    0.00146   -0.65353
 30 O     0.00702   -0.00120    0.75032
 31 Rh    0.02215    0.02035   -0.02928
 32 Rh    0.04626   -0.00694    0.18645
 33 O    -1.03483    0.02443   -0.02142
 34 O     1.05438    0.01696    0.03667
 35 O     0.00539    0.02072   -0.28494
 36 O     0.05812    0.14504    0.10848
 37 Rh    0.04470   -0.30731    0.20395
 38 Rh    0.01452   -0.04891   -0.15944
 39 O    -0.03919    0.08655    0.07109
 40 O    -0.02662    0.27286   -0.09738
 41 O    -0.04256   -0.08387    0.53276
 42 O     0.00995    0.14532   -0.02789
 43 Rh    0.00701   -0.19927   -0.13018
 44 Rh   -0.13258    0.31897   -2.94485
 45 O     0.25513   -0.41181    0.71599
 46 O    -0.17406   -0.09355    0.78097
 47 O     0.06512   -0.13601    0.33206
 48 O    -0.00165    0.01815    1.17186
 49 Rh    0.00953    0.01399   -0.93271
 50 Rh   -0.00589   -0.00000    1.10712
 51 O    -1.23298   -0.01368   -0.63544
 52 O     1.23037   -0.01372   -0.63704
 53 O    -0.01916   -0.00629   -0.70433
 54 O     0.00632    0.02164    0.66562
 55 Rh    0.01622   -0.01728   -0.01279
 56 Rh    0.06045    0.06927    0.39684
 57 O    -1.04541   -0.00268    0.00941
 58 O     1.06251    0.00017    0.06484
 59 O     0.02860    0.08997   -0.24911
 60 O    -0.00666   -0.25398   -0.26798
 61 Rh   -0.03671    0.41487    0.04725
 62 Rh   -0.01630   -0.22406   -0.15033
 63 O     0.01036    0.05163    0.00562
 64 O    -0.04740   -0.08393    0.00819
 65 O    -0.00948   -0.02803   -0.06507
 66 O    -0.03033   -0.09714   -0.10749
 67 Rh   -0.13740    0.24888   -0.19168
 68 Rh   -0.11561   -0.09235    0.10783
 69 O     0.15780    0.24838    0.48492
 70 O    -0.06268   -0.04936    0.60200
 71 O    -0.01092   -0.04960    0.30592
 72 N     0.09151   -0.31774    0.47473
 73 O     0.01336    0.15181   -0.14761
 74 N    -0.06497    0.19759   -0.42916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.187858    4.535187   24.852328    ( 0.0000,  0.0000,  0.0000)
  73 O      3.340738    5.093882   23.804121    ( 0.0000,  0.0000,  0.0000)
  74 N      3.098493    3.999116   25.858409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:28  -2.54   +inf  -460.526949    3      1      
iter:   2  02:33:33  -2.95  -2.77  -462.005315    3      1      
iter:   3  02:36:37  -3.26  -1.95  -460.487945    3      1      
iter:   4  02:39:42  -3.76  -3.06  -460.481374    3      1      
iter:   5  02:42:46  -4.13  -3.53  -460.478732    3      1      
iter:   6  02:45:51  -4.49  -3.74  -460.477451    3      1      
iter:   7  02:48:56  -4.71  -3.52  -460.476202    3      1      
iter:   8  02:52:00  -4.83  -3.68  -460.477277    3      1      
iter:   9  02:55:05  -5.10  -4.00  -460.476178    3      1      
iter:  10  02:58:09  -5.28  -3.87  -460.477485    2      1      
iter:  11  03:01:13  -5.41  -3.93  -460.477479    3      1      
iter:  12  03:04:17  -5.82  -3.70  -460.476735    2      1      
iter:  13  03:07:22  -6.22  -4.03  -460.477219    2      1      
iter:  14  03:10:26  -6.62  -3.98  -460.476918    2      1      
iter:  15  03:13:30  -6.33  -4.29  -460.476520    2      1      
iter:  16  03:16:34  -6.88  -4.46  -460.476875    2      1      
iter:  17  03:19:38  -6.74  -4.51  -460.476736    2      1      
iter:  18  03:22:42  -7.11  -4.51  -460.476708    2      1      
iter:  19  03:25:46  -7.51  -4.73  -460.476854    2      1      

Converged after 19 iterations.

Dipole moment: (-93.852123, -51.858969, 0.388247) |e|*Ang

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

Kinetic:       +105.648005
Potential:     -260.550113
External:        +0.000000
XC:            -327.929097
Entropy (-ST):   -1.816877
Local:          +23.262788
--------------------------
Free energy:   -461.385293
Extrapolated:  -460.476854

Fermi level: -6.03101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23185    0.19593
  0   331     -6.03355    0.11253
  0   332     -5.99165    0.08953
  0   333     -5.95958    0.07303

  1   330     -6.15694    0.34618
  1   331     -6.09435    0.29034
  1   332     -6.03769    0.22965
  1   333     -6.02034    0.21038



Forces in eV/Ang:
  0 O    -0.00210   -0.02323    1.17089
  1 Rh    0.00955    0.01047   -0.94596
  2 Rh   -0.00608   -0.00097    1.10696
  3 O    -1.20566    0.00089   -0.63213
  4 O     1.20278    0.00071   -0.63362
  5 O    -0.02012   -0.03549   -0.70097
  6 O     0.00628   -0.01134    0.66452
  7 Rh    0.01327   -0.02910   -0.05260
  8 Rh    0.05747    0.04232    0.18645
  9 O    -0.99919    0.00308    0.00359
 10 O     1.01843    0.00454    0.06880
 11 O     0.02637   -0.04589   -0.29338
 12 O    -0.03610    0.01198    0.12941
 13 Rh    0.08177   -0.30294    0.14711
 14 Rh   -0.04316    0.26214   -0.04177
 15 O    -0.10618   -0.04876   -0.04793
 16 O     0.02082   -0.07605   -0.06017
 17 O    -0.01093    0.12486   -0.15038
 18 O    -0.01079   -0.00545   -0.01224
 19 Rh    0.22636   -0.17028   -0.10178
 20 Rh   -0.15499    0.06476   -0.16256
 21 O     0.10906    0.13079    0.09244
 22 O     0.04653   -0.17542    0.00404
 23 O    -0.06000    0.15842    0.06870
 24 O    -0.00144   -0.00333    1.19660
 25 Rh    0.00938   -0.00967   -0.93703
 26 Rh   -0.00665   -0.00075    1.09051
 27 O    -1.23300    0.01370   -0.63573
 28 O     1.23023    0.01391   -0.63716
 29 O    -0.01594    0.00148   -0.65282
 30 O     0.00733   -0.00120    0.74918
 31 Rh    0.02211    0.01963   -0.03047
 32 Rh    0.04613   -0.00696    0.18521
 33 O    -1.03432    0.02425   -0.02183
 34 O     1.05388    0.01679    0.03625
 35 O     0.00523    0.02073   -0.28550
 36 O     0.05803    0.14511    0.10706
 37 Rh    0.04558   -0.30792    0.20105
 38 Rh    0.01449   -0.04887   -0.16150
 39 O    -0.03928    0.08642    0.07066
 40 O    -0.02654    0.27261   -0.09816
 41 O    -0.04328   -0.08254    0.52377
 42 O     0.01003    0.14523   -0.02703
 43 Rh    0.00693   -0.20056   -0.13227
 44 Rh   -0.13981    0.31283   -2.95904
 45 O     0.25606   -0.41296    0.71517
 46 O    -0.17458   -0.09441    0.77998
 47 O     0.06406   -0.13532    0.33190
 48 O    -0.00166    0.01836    1.17193
 49 Rh    0.00955    0.01455   -0.93379
 50 Rh   -0.00589    0.00042    1.10659
 51 O    -1.23269   -0.01351   -0.63525
 52 O     1.23008   -0.01355   -0.63683
 53 O    -0.01904   -0.00605   -0.70356
 54 O     0.00661    0.02193    0.66424
 55 Rh    0.01619   -0.01655   -0.01398
 56 Rh    0.06029    0.07018    0.39576
 57 O    -1.04493   -0.00250    0.00901
 58 O     1.06204    0.00035    0.06443
 59 O     0.02827    0.09036   -0.24965
 60 O    -0.00664   -0.25274   -0.26941
 61 Rh   -0.03587    0.41494    0.04444
 62 Rh   -0.01631   -0.22331   -0.15238
 63 O     0.01030    0.05175    0.00506
 64 O    -0.04734   -0.08369    0.00751
 65 O    -0.00949   -0.02805   -0.06723
 66 O    -0.03056   -0.09716   -0.10668
 67 Rh   -0.13704    0.24997   -0.19526
 68 Rh   -0.11559   -0.09192    0.10638
 69 O     0.15895    0.24905    0.48561
 70 O    -0.06324   -0.04870    0.60167
 71 O    -0.01084   -0.04979    0.30471
 72 N     0.26494   -0.68431    0.71967
 73 O    -0.06840    0.21370   -0.10293
 74 N    -0.14001    0.42919   -0.74171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.176174    4.551743   24.860372    ( 0.0000,  0.0000,  0.0000)
  73 O      3.336400    5.084488   23.799835    ( 0.0000,  0.0000,  0.0000)
  74 N      3.109566    4.004039   25.865466    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:31  -2.53   +inf  -460.623232    3      1      
iter:   2  04:00:36  -2.48  -2.42  -468.555380    3      1      
iter:   3  04:03:41  -2.87  -1.62  -460.551802    2      1      
iter:   4  04:06:45  -3.35  -2.65  -460.465688    3      1      
iter:   5  04:09:48  -3.90  -3.40  -460.464322    3      1      
iter:   6  04:12:52  -4.28  -3.51  -460.461765    3      1      
iter:   7  04:15:56  -4.58  -3.63  -460.460688    3      1      
iter:   8  04:18:59  -4.81  -3.64  -460.460448    3      1      
iter:   9  04:22:03  -5.03  -3.85  -460.460138    3      1      
iter:  10  04:25:06  -5.14  -3.84  -460.463783    3      1      
iter:  11  04:28:11  -5.52  -3.38  -460.460386    2      1      
iter:  12  04:31:15  -5.73  -4.13  -460.460835    2      1      
iter:  13  04:34:18  -6.20  -3.95  -460.460311    2      1      
iter:  14  04:37:22  -6.28  -4.13  -460.460739    2      1      
iter:  15  04:40:25  -6.38  -4.15  -460.460315    2      1      
iter:  16  04:43:29  -6.58  -4.30  -460.460459    2      1      
iter:  17  04:46:34  -6.53  -4.16  -460.460024    2      1      
iter:  18  04:49:38  -6.78  -4.13  -460.460174    2      1      
iter:  19  04:52:41  -6.84  -4.64  -460.459968    2      1      
iter:  20  04:55:45  -7.38  -4.66  -460.460128    2      1      
iter:  21  04:58:49  -7.57  -4.79  -460.460025    2      1      

Converged after 21 iterations.

Dipole moment: (-93.855400, -51.857021, 0.383685) |e|*Ang

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

Kinetic:       +105.304461
Potential:     -260.269459
External:        +0.000000
XC:            -327.847504
Entropy (-ST):   -1.817745
Local:          +23.261350
--------------------------
Free energy:   -461.368897
Extrapolated:  -460.460025

Fermi level: -6.03435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23479    0.19583
  0   331     -6.03670    0.11241
  0   332     -5.99509    0.08958
  0   333     -5.96326    0.07320

  1   330     -6.16023    0.34614
  1   331     -6.09770    0.29034
  1   332     -6.04098    0.22959
  1   333     -6.02368    0.21038



Forces in eV/Ang:
  0 O    -0.00209   -0.02317    1.17010
  1 Rh    0.00955    0.01045   -0.94459
  2 Rh   -0.00608   -0.00083    1.10860
  3 O    -1.20646    0.00088   -0.63224
  4 O     1.20358    0.00070   -0.63376
  5 O    -0.02022   -0.03542   -0.70208
  6 O     0.00599   -0.01126    0.66634
  7 Rh    0.01330   -0.02913   -0.05166
  8 Rh    0.05751    0.04252    0.18772
  9 O    -0.99961    0.00306    0.00366
 10 O     1.01886    0.00452    0.06889
 11 O     0.02667   -0.04583   -0.29274
 12 O    -0.03626    0.01196    0.13044
 13 Rh    0.08164   -0.30297    0.14975
 14 Rh   -0.04307    0.26239   -0.03936
 15 O    -0.10618   -0.04879   -0.04749
 16 O     0.02082   -0.07607   -0.05978
 17 O    -0.01097    0.12456   -0.14781
 18 O    -0.01085   -0.00604   -0.01266
 19 Rh    0.22592   -0.16926   -0.09587
 20 Rh   -0.15487    0.06670   -0.16161
 21 O     0.10796    0.13064    0.09536
 22 O     0.04803   -0.17550    0.00747
 23 O    -0.05986    0.15737    0.06685
 24 O    -0.00142   -0.00331    1.19586
 25 Rh    0.00935   -0.00948   -0.93566
 26 Rh   -0.00665   -0.00073    1.09225
 27 O    -1.23379    0.01374   -0.63579
 28 O     1.23103    0.01395   -0.63725
 29 O    -0.01607    0.00150   -0.65394
 30 O     0.00702   -0.00119    0.75091
 31 Rh    0.02213    0.01987   -0.02952
 32 Rh    0.04618   -0.00694    0.18639
 33 O    -1.03475    0.02426   -0.02177
 34 O     1.05429    0.01680    0.03632
 35 O     0.00549    0.02074   -0.28488
 36 O     0.05823    0.14512    0.10849
 37 Rh    0.04637   -0.30717    0.20418
 38 Rh    0.01456   -0.04880   -0.15919
 39 O    -0.03911    0.08653    0.07090
 40 O    -0.02678    0.27257   -0.09797
 41 O    -0.04346   -0.08109    0.52486
 42 O     0.01009    0.14548   -0.02752
 43 Rh    0.00686   -0.19995   -0.13002
 44 Rh   -0.14673    0.30470   -2.96678
 45 O     0.25547   -0.41229    0.71251
 46 O    -0.17349   -0.09334    0.77651
 47 O     0.06256   -0.13487    0.32838
 48 O    -0.00165    0.01829    1.17115
 49 Rh    0.00952    0.01438   -0.93242
 50 Rh   -0.00589    0.00026    1.10825
 51 O    -1.23348   -0.01354   -0.63530
 52 O     1.23088   -0.01358   -0.63690
 53 O    -0.01915   -0.00618   -0.70471
 54 O     0.00631    0.02183    0.66606
 55 Rh    0.01621   -0.01676   -0.01302
 56 Rh    0.06033    0.07003    0.39712
 57 O    -1.04535   -0.00249    0.00908
 58 O     1.06244    0.00034    0.06452
 59 O     0.02856    0.09027   -0.24906
 60 O    -0.00672   -0.25255   -0.26846
 61 Rh   -0.03505    0.41374    0.04771
 62 Rh   -0.01620   -0.22362   -0.14993
 63 O     0.01044    0.05164    0.00541
 64 O    -0.04757   -0.08365    0.00776
 65 O    -0.00952   -0.02808   -0.06501
 66 O    -0.03058   -0.09691   -0.10725
 67 Rh   -0.13644    0.24864   -0.19357
 68 Rh   -0.11570   -0.09203    0.10616
 69 O     0.15912    0.24861    0.48494
 70 O    -0.06305   -0.04948    0.59851
 71 O    -0.01074   -0.04912    0.30494
 72 N     0.35950   -0.99668    0.92065
 73 O    -0.15234    0.34043   -0.03065
 74 N    -0.19545    0.66926   -0.91191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.164600    4.568047   24.868819    ( 0.0000,  0.0000,  0.0000)
  73 O      3.331739    5.075942   23.796054    ( 0.0000,  0.0000,  0.0000)
  74 N      3.120178    4.009616   25.872629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:19:18  -2.57   +inf  -460.487487    3      1      
iter:   2  05:22:22  -2.98  -2.77  -461.845366    3      1      
iter:   3  05:25:25  -3.28  -1.97  -460.454943    3      1      
iter:   4  05:28:29  -3.79  -2.95  -460.440495    3      1      
iter:   5  05:31:33  -4.18  -3.58  -460.438558    3      1      
iter:   6  05:34:37  -4.54  -3.82  -460.437154    3      1      
iter:   7  05:37:40  -4.69  -3.54  -460.435759    3      1      
iter:   8  05:40:44  -4.75  -3.71  -460.436752    3      1      
iter:   9  05:43:47  -4.99  -4.04  -460.436026    3      1      
iter:  10  05:46:51  -5.43  -3.99  -460.436777    2      1      
iter:  11  05:49:54  -5.57  -3.86  -460.437647    3      1      
iter:  12  05:52:58  -5.99  -3.66  -460.436057    2      1      
iter:  13  05:56:01  -5.98  -3.88  -460.436981    2      1      
iter:  14  05:59:05  -6.18  -3.96  -460.436833    2      1      
iter:  15  06:02:08  -6.27  -4.09  -460.436617    2      1      
iter:  16  06:05:11  -6.33  -4.13  -460.436729    2      1      
iter:  17  06:08:15  -6.57  -4.26  -460.436706    2      1      
iter:  18  06:11:18  -6.52  -4.14  -460.436056    2      1      
iter:  19  06:14:22  -6.77  -4.03  -460.436479    2      1      
iter:  20  06:17:26  -7.22  -4.70  -460.436415    2      1      
iter:  21  06:20:30  -7.12  -4.93  -460.436368    2      1      
iter:  22  06:23:33  -7.12  -4.89  -460.436410    2      1      
iter:  23  06:26:37  -7.52  -4.60  -460.436378    2      1      

Converged after 23 iterations.

Dipole moment: (-93.858487, -51.855488, 0.380343) |e|*Ang

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

Kinetic:       +104.914569
Potential:     -259.955475
External:        +0.000000
XC:            -327.749069
Entropy (-ST):   -1.818217
Local:          +23.262705
--------------------------
Free energy:   -461.345486
Extrapolated:  -460.436378

Fermi level: -6.03732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23763    0.19580
  0   331     -6.03958    0.11236
  0   332     -5.99803    0.08956
  0   333     -5.96678    0.07347

  1   330     -6.16306    0.34603
  1   331     -6.10066    0.29034
  1   332     -6.04421    0.22987
  1   333     -6.02661    0.21032



Forces in eV/Ang:
  0 O    -0.00210   -0.02304    1.17158
  1 Rh    0.00955    0.01047   -0.94609
  2 Rh   -0.00608   -0.00053    1.10720
  3 O    -1.20582    0.00089   -0.63267
  4 O     1.20296    0.00071   -0.63418
  5 O    -0.02018   -0.03522   -0.70197
  6 O     0.00594   -0.01112    0.66509
  7 Rh    0.01330   -0.02910   -0.05181
  8 Rh    0.05747    0.04294    0.18748
  9 O    -0.99980    0.00307    0.00357
 10 O     1.01908    0.00453    0.06882
 11 O     0.02674   -0.04552   -0.29323
 12 O    -0.03649    0.01200    0.13014
 13 Rh    0.08150   -0.30292    0.14857
 14 Rh   -0.04301    0.26300   -0.03949
 15 O    -0.10608   -0.04878   -0.04724
 16 O     0.02071   -0.07605   -0.05960
 17 O    -0.01065    0.12455   -0.14674
 18 O    -0.01093   -0.00567   -0.01293
 19 Rh    0.22593   -0.16869   -0.09493
 20 Rh   -0.15470    0.06862   -0.16164
 21 O     0.10858    0.13059    0.09570
 22 O     0.04745   -0.17549    0.00752
 23 O    -0.05977    0.15683    0.06330
 24 O    -0.00142   -0.00333    1.19756
 25 Rh    0.00932   -0.00914   -0.93709
 26 Rh   -0.00666   -0.00075    1.09099
 27 O    -1.23316    0.01386   -0.63605
 28 O     1.23041    0.01406   -0.63750
 29 O    -0.01601    0.00150   -0.65381
 30 O     0.00697   -0.00120    0.74949
 31 Rh    0.02212    0.02042   -0.02961
 32 Rh    0.04615   -0.00700    0.18613
 33 O    -1.03495    0.02435   -0.02179
 34 O     1.05449    0.01691    0.03631
 35 O     0.00548    0.02072   -0.28557
 36 O     0.05816    0.14509    0.10841
 37 Rh    0.04723   -0.30580    0.20313
 38 Rh    0.01464   -0.04881   -0.15929
 39 O    -0.03916    0.08674    0.07123
 40 O    -0.02674    0.27261   -0.09764
 41 O    -0.04377   -0.07984    0.52399
 42 O     0.01020    0.14544   -0.02779
 43 Rh    0.00685   -0.19955   -0.12867
 44 Rh   -0.15332    0.29766   -2.97294
 45 O     0.25547   -0.41213    0.71223
 46 O    -0.17303   -0.09288    0.77551
 47 O     0.06092   -0.13463    0.32441
 48 O    -0.00166    0.01817    1.17261
 49 Rh    0.00950    0.01401   -0.93386
 50 Rh   -0.00589   -0.00003    1.10684
 51 O    -1.23285   -0.01367   -0.63557
 52 O     1.23026   -0.01370   -0.63716
 53 O    -0.01912   -0.00640   -0.70459
 54 O     0.00626    0.02170    0.66481
 55 Rh    0.01620   -0.01734   -0.01311
 56 Rh    0.06030    0.06970    0.39690
 57 O    -1.04555   -0.00260    0.00907
 58 O     1.06264    0.00023    0.06452
 59 O     0.02863    0.08997   -0.24955
 60 O    -0.00693   -0.25239   -0.26870
 61 Rh   -0.03418    0.41192    0.04676
 62 Rh   -0.01613   -0.22419   -0.15005
 63 O     0.01041    0.05142    0.00573
 64 O    -0.04756   -0.08369    0.00811
 65 O    -0.00927   -0.02837   -0.06457
 66 O    -0.03069   -0.09715   -0.10752
 67 Rh   -0.13602    0.24783   -0.19370
 68 Rh   -0.11575   -0.09225    0.10492
 69 O     0.15981    0.24836    0.48527
 70 O    -0.06329   -0.04988    0.59711
 71 O    -0.01077   -0.04866    0.30180
 72 N     0.53668   -1.29755    0.94367
 73 O    -0.21786    0.44065    0.09274
 74 N    -0.32689    0.90131   -1.07449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.154697    4.584313   24.877329    ( 0.0000,  0.0000,  0.0000)
  73 O      3.326645    5.067285   23.792944    ( 0.0000,  0.0000,  0.0000)
  74 N      3.129132    4.016739   25.878647    ( 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  06:34:41  -2.63   +inf  -460.432159    3      1      
iter:   2  06:37:45  -3.18  -2.98  -460.797918    3      1      
iter:   3  06:40:49  -3.51  -2.25  -460.432769    3      1      
iter:   4  06:43:53  -3.93  -2.89  -460.411387    3      1      
iter:   5  06:46:57  -4.29  -3.86  -460.410550    2      1      
iter:   6  06:50:01  -4.60  -3.98  -460.409735    3      1      
iter:   7  06:53:04  -4.72  -3.66  -460.408799    3      1      
iter:   8  06:56:08  -4.81  -3.74  -460.410002    2      1      
iter:   9  06:59:12  -5.24  -4.07  -460.409286    3      1      
iter:  10  07:02:15  -5.69  -4.11  -460.409813    2      1      
iter:  11  07:05:19  -5.79  -3.75  -460.410511    2      1      
iter:  12  07:08:23  -6.12  -3.77  -460.409632    2      1      
iter:  13  07:11:27  -6.43  -4.32  -460.409819    2      1      
iter:  14  07:14:30  -6.51  -4.15  -460.409899    2      1      
iter:  15  07:17:34  -6.59  -4.23  -460.409548    2      1      
iter:  16  07:20:38  -6.79  -4.30  -460.409615    2      1      
iter:  17  07:23:41  -6.93  -4.36  -460.409817    2      1      
iter:  18  07:26:45  -6.92  -4.21  -460.409467    2      1      
iter:  19  07:29:49  -6.97  -4.58  -460.409556    2      1      
iter:  20  07:32:53  -7.17  -4.77  -460.409558    2      1      
iter:  21  07:35:57  -7.22  -4.95  -460.409449    2      1      
iter:  22  07:39:00  -7.35  -4.79  -460.409508    2      1      
iter:  23  07:42:04  -7.57  -4.47  -460.409617    2      1      

Converged after 23 iterations.

Dipole moment: (-93.861221, -51.853984, 0.377843) |e|*Ang

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

Kinetic:       +104.689828
Potential:     -259.764485
External:        +0.000000
XC:            -327.689564
Entropy (-ST):   -1.818530
Local:          +23.263869
--------------------------
Free energy:   -461.318882
Extrapolated:  -460.409617

Fermi level: -6.03993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.24028    0.19581
  0   331     -6.04217    0.11235
  0   332     -6.00055    0.08951
  0   333     -5.97014    0.07384

  1   330     -6.16549    0.34590
  1   331     -6.10322    0.29029
  1   332     -6.04731    0.23041
  1   333     -6.02911    0.21020



Forces in eV/Ang:
  0 O    -0.00211   -0.02301    1.17136
  1 Rh    0.00959    0.01047   -0.94693
  2 Rh   -0.00608   -0.00046    1.10618
  3 O    -1.20565    0.00089   -0.63263
  4 O     1.20278    0.00071   -0.63413
  5 O    -0.02012   -0.03511   -0.70154
  6 O     0.00614   -0.01108    0.66414
  7 Rh    0.01324   -0.02911   -0.05253
  8 Rh    0.05737    0.04292    0.18709
  9 O    -0.99944    0.00307    0.00321
 10 O     1.01876    0.00453    0.06842
 11 O     0.02655   -0.04541   -0.29349
 12 O    -0.03650    0.01143    0.12925
 13 Rh    0.08139   -0.30291    0.14690
 14 Rh   -0.04300    0.26307   -0.04092
 15 O    -0.10611   -0.04877   -0.04777
 16 O     0.02073   -0.07605   -0.06024
 17 O    -0.01057    0.12456   -0.14774
 18 O    -0.01113   -0.00529   -0.01267
 19 Rh    0.22605   -0.16840   -0.09772
 20 Rh   -0.15452    0.06972   -0.16121
 21 O     0.10889    0.13044    0.09369
 22 O     0.04708   -0.17564    0.00534
 23 O    -0.05963    0.15709    0.06349
 24 O    -0.00141   -0.00333    1.19740
 25 Rh    0.00933   -0.00908   -0.93791
 26 Rh   -0.00666   -0.00075    1.09003
 27 O    -1.23300    0.01389   -0.63594
 28 O     1.23025    0.01410   -0.63739
 29 O    -0.01594    0.00150   -0.65335
 30 O     0.00719   -0.00120    0.74851
 31 Rh    0.02208    0.02057   -0.03036
 32 Rh    0.04604   -0.00702    0.18555
 33 O    -1.03461    0.02440   -0.02205
 34 O     1.05415    0.01697    0.03602
 35 O     0.00532    0.02073   -0.28586
 36 O     0.05816    0.14511    0.10793
 37 Rh    0.04809   -0.30483    0.20149
 38 Rh    0.01464   -0.04878   -0.16068
 39 O    -0.03921    0.08687    0.07095
 40 O    -0.02671    0.27260   -0.09811
 41 O    -0.04450   -0.07884    0.51696
 42 O     0.01034    0.14542   -0.02748
 43 Rh    0.00699   -0.19945   -0.12862
 44 Rh   -0.15920    0.29322   -2.98116
 45 O     0.25543   -0.41235    0.71278
 46 O    -0.17255   -0.09268    0.77563
 47 O     0.05979   -0.13420    0.32453
 48 O    -0.00166    0.01815    1.17240
 49 Rh    0.00951    0.01395   -0.93468
 50 Rh   -0.00589   -0.00009    1.10582
 51 O    -1.23269   -0.01370   -0.63546
 52 O     1.23010   -0.01374   -0.63705
 53 O    -0.01905   -0.00650   -0.70415
 54 O     0.00647    0.02167    0.66386
 55 Rh    0.01617   -0.01748   -0.01386
 56 Rh    0.06020    0.06973    0.39650
 57 O    -1.04523   -0.00264    0.00881
 58 O     1.06232    0.00017    0.06422
 59 O     0.02844    0.08987   -0.24982
 60 O    -0.00694   -0.25167   -0.26949
 61 Rh   -0.03332    0.41057    0.04517
 62 Rh   -0.01613   -0.22428   -0.15146
 63 O     0.01036    0.05128    0.00539
 64 O    -0.04753   -0.08368    0.00766
 65 O    -0.00926   -0.02851   -0.06604
 66 O    -0.03094   -0.09735   -0.10739
 67 Rh   -0.13564    0.24747   -0.19486
 68 Rh   -0.11571   -0.09259    0.10543
 69 O     0.15989    0.24825    0.48672
 70 O    -0.06304   -0.05004    0.59765
 71 O    -0.01060   -0.04917    0.30291
 72 N     0.74480   -1.56640    0.98127
 73 O    -0.26655    0.47417    0.14893
 74 N    -0.39390    1.02848   -1.13684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.145864    4.600702   24.887055    ( 0.0000,  0.0000,  0.0000)
  73 O      3.321959    5.058631   23.787813    ( 0.0000,  0.0000,  0.0000)
  74 N      3.136820    4.022303   25.884487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:52:51  -2.64   +inf  -460.420349    3      1      
iter:   2  07:55:55  -2.97  -2.74  -462.003419    3      1      
iter:   3  07:58:59  -3.29  -1.94  -460.382345    3      1      
iter:   4  08:02:02  -3.80  -3.09  -460.383076    3      1      
iter:   5  08:05:06  -4.19  -3.45  -460.379283    3      1      
iter:   6  08:08:10  -4.49  -3.54  -460.378126    3      1      
iter:   7  08:11:13  -4.54  -3.61  -460.376881    3      1      
iter:   8  08:14:17  -4.64  -3.69  -460.377584    3      1      
iter:   9  08:17:20  -4.91  -3.50  -460.377454    3      1      
iter:  10  08:20:24  -5.57  -3.96  -460.377525    2      1      
iter:  11  08:23:27  -6.01  -4.14  -460.377388    2      1      
iter:  12  08:26:31  -5.86  -4.08  -460.377855    2      1      
iter:  13  08:29:34  -6.14  -4.07  -460.377227    2      1      
iter:  14  08:32:38  -6.31  -4.41  -460.377591    2      1      
iter:  15  08:35:41  -6.52  -4.32  -460.377253    2      1      
iter:  16  08:38:44  -6.55  -4.41  -460.377170    2      1      
iter:  17  08:41:48  -6.77  -4.02  -460.377074    2      1      
iter:  18  08:44:51  -7.10  -4.42  -460.377322    2      1      
iter:  19  08:47:55  -7.19  -4.72  -460.377169    2      1      
iter:  20  08:50:58  -7.06  -4.67  -460.377353    2      1      
iter:  21  08:54:02  -7.59  -4.89  -460.377234    2      1      

Converged after 21 iterations.

Dipole moment: (-93.863915, -51.853983, 0.380734) |e|*Ang

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

Kinetic:       +104.187891
Potential:     -259.365482
External:        +0.000000
XC:            -327.553036
Entropy (-ST):   -1.819468
Local:          +23.263127
--------------------------
Free energy:   -461.286968
Extrapolated:  -460.377234

Fermi level: -6.03689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23690    0.19573
  0   331     -6.03893    0.11224
  0   332     -5.99757    0.08954
  0   333     -5.96774    0.07415

  1   330     -6.16236    0.34583
  1   331     -6.10012    0.29022
  1   332     -6.04437    0.23053
  1   333     -6.02597    0.21010



Forces in eV/Ang:
  0 O    -0.00210   -0.02313    1.17058
  1 Rh    0.00959    0.01047   -0.94575
  2 Rh   -0.00608   -0.00074    1.10803
  3 O    -1.20601    0.00089   -0.63253
  4 O     1.20314    0.00071   -0.63405
  5 O    -0.02018   -0.03525   -0.70244
  6 O     0.00600   -0.01124    0.66564
  7 Rh    0.01321   -0.02913   -0.05219
  8 Rh    0.05738    0.04226    0.18789
  9 O    -0.99962    0.00308    0.00329
 10 O     1.01897    0.00453    0.06849
 11 O     0.02662   -0.04573   -0.29344
 12 O    -0.03653    0.01063    0.12915
 13 Rh    0.08126   -0.30292    0.14733
 14 Rh   -0.04290    0.26251   -0.03944
 15 O    -0.10616   -0.04878   -0.04724
 16 O     0.02079   -0.07606   -0.05964
 17 O    -0.01065    0.12416   -0.14562
 18 O    -0.01118   -0.00585   -0.01301
 19 Rh    0.22569   -0.16782   -0.09392
 20 Rh   -0.15444    0.07143   -0.16062
 21 O     0.10836    0.13029    0.09514
 22 O     0.04796   -0.17575    0.00711
 23 O    -0.05947    0.15587    0.06321
 24 O    -0.00140   -0.00333    1.19643
 25 Rh    0.00930   -0.00946   -0.93667
 26 Rh   -0.00667   -0.00074    1.09174
 27 O    -1.23335    0.01379   -0.63601
 28 O     1.23060    0.01400   -0.63748
 29 O    -0.01605    0.00152   -0.65423
 30 O     0.00704   -0.00120    0.75027
 31 Rh    0.02208    0.02009   -0.02997
 32 Rh    0.04609   -0.00703    0.18618
 33 O    -1.03480    0.02425   -0.02202
 34 O     1.05434    0.01682    0.03607
 35 O     0.00547    0.02073   -0.28577
 36 O     0.05830    0.14513    0.10816
 37 Rh    0.04894   -0.30425    0.20248
 38 Rh    0.01472   -0.04877   -0.15935
 39 O    -0.03905    0.08680    0.07138
 40 O    -0.02692    0.27239   -0.09776
 41 O    -0.04507   -0.07758    0.51417
 42 O     0.01039    0.14556   -0.02796
 43 Rh    0.00705   -0.19919   -0.12688
 44 Rh   -0.16575    0.28682   -2.98118
 45 O     0.25519   -0.41213    0.71001
 46 O    -0.17173   -0.09216    0.77189
 47 O     0.05787   -0.13373    0.32187
 48 O    -0.00166    0.01826    1.17162
 49 Rh    0.00948    0.01434   -0.93344
 50 Rh   -0.00590    0.00018    1.10768
 51 O    -1.23304   -0.01360   -0.63553
 52 O     1.23045   -0.01364   -0.63713
 53 O    -0.01911   -0.00639   -0.70509
 54 O     0.00633    0.02181    0.66536
 55 Rh    0.01617   -0.01699   -0.01348
 56 Rh    0.06021    0.07045    0.39734
 57 O    -1.04542   -0.00249    0.00885
 58 O     1.06250    0.00032    0.06428
 59 O     0.02850    0.09019   -0.24981
 60 O    -0.00695   -0.25072   -0.26962
 61 Rh   -0.03245    0.40956    0.04621
 62 Rh   -0.01602   -0.22374   -0.14996
 63 O     0.01052    0.05134    0.00587
 64 O    -0.04775   -0.08348    0.00799
 65 O    -0.00935   -0.02837   -0.06432
 66 O    -0.03097   -0.09698   -0.10781
 67 Rh   -0.13521    0.24682   -0.19337
 68 Rh   -0.11573   -0.09330    0.10557
 69 O     0.15979    0.24816    0.48588
 70 O    -0.06259   -0.05025    0.59474
 71 O    -0.01052   -0.04826    0.30352
 72 N     0.82502   -1.72517    0.70606
 73 O    -0.35305    0.45999    0.42140
 74 N    -0.43920    1.20550   -1.18136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138225    4.617381   24.896661    ( 0.0000,  0.0000,  0.0000)
  73 O      3.317301    5.049975   23.782907    ( 0.0000,  0.0000,  0.0000)
  74 N      3.141456    4.027270   25.886728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:04:48  -2.68   +inf  -460.373619    3      1      
iter:   2  09:07:52  -3.12  -2.88  -461.131728    3      1      
iter:   3  09:10:56  -3.46  -2.09  -460.354266    3      1      
iter:   4  09:14:01  -3.92  -3.04  -460.345264    3      1      
iter:   5  09:17:05  -4.28  -3.68  -460.343632    3      1      
iter:   6  09:20:09  -4.57  -3.91  -460.342704    3      1      
iter:   7  09:23:13  -4.73  -3.56  -460.342009    2      1      
iter:   8  09:26:16  -4.96  -3.83  -460.342522    2      1      
iter:   9  09:29:19  -5.13  -4.01  -460.342013    3      1      
iter:  10  09:32:22  -5.37  -4.02  -460.342821    2      1      
iter:  11  09:35:25  -5.49  -3.95  -460.343880    3      1      
iter:  12  09:38:28  -6.09  -3.62  -460.342175    2      1      
iter:  13  09:41:31  -6.25  -4.06  -460.342834    2      1      
iter:  14  09:44:34  -6.71  -4.10  -460.342701    2      1      
iter:  15  09:47:36  -6.58  -4.23  -460.342469    2      1      
iter:  16  09:50:39  -6.57  -4.39  -460.342612    2      1      
iter:  17  09:53:42  -6.84  -4.48  -460.342616    2      1      
iter:  18  09:56:45  -6.87  -4.23  -460.342276    2      1      
iter:  19  09:59:48  -7.31  -4.38  -460.342481    2      1      
iter:  20  10:02:51  -7.26  -4.80  -460.342390    2      1      
iter:  21  10:05:54  -6.98  -4.83  -460.342375    2      1      
iter:  22  10:08:57  -7.32  -4.92  -460.342430    2      1      
iter:  23  10:12:00  -7.67  -4.80  -460.342416    2      1      

Converged after 23 iterations.

Dipole moment: (-93.866409, -51.853953, 0.385094) |e|*Ang

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

Kinetic:       +103.930298
Potential:     -259.150357
External:        +0.000000
XC:            -327.477994
Entropy (-ST):   -1.820151
Local:          +23.265713
--------------------------
Free energy:   -461.252492
Extrapolated:  -460.342416

Fermi level: -6.03343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.23326    0.19569
  0   331     -6.03534    0.11217
  0   332     -5.99406    0.08951
  0   333     -5.96515    0.07458

  1   330     -6.15869    0.34566
  1   331     -6.09666    0.29022
  1   332     -6.04129    0.23094
  1   333     -6.02244    0.21002



Forces in eV/Ang:
  0 O    -0.00211   -0.02306    1.17120
  1 Rh    0.00961    0.01049   -0.94693
  2 Rh   -0.00608   -0.00051    1.10634
  3 O    -1.20575    0.00089   -0.63291
  4 O     1.20288    0.00072   -0.63442
  5 O    -0.02014   -0.03509   -0.70192
  6 O     0.00599   -0.01118    0.66486
  7 Rh    0.01321   -0.02910   -0.05212
  8 Rh    0.05732    0.04248    0.18797
  9 O    -0.99970    0.00308    0.00343
 10 O     1.01908    0.00453    0.06864
 11 O     0.02667   -0.04553   -0.29343
 12 O    -0.03675    0.01040    0.12933
 13 Rh    0.08111   -0.30289    0.14670
 14 Rh   -0.04287    0.26298   -0.03967
 15 O    -0.10616   -0.04878   -0.04731
 16 O     0.02076   -0.07605   -0.05985
 17 O    -0.01036    0.12398   -0.14521
 18 O    -0.01131   -0.00562   -0.01297
 19 Rh    0.22569   -0.16756   -0.09183
 20 Rh   -0.15436    0.07357   -0.15698
 21 O     0.10875    0.13027    0.09629
 22 O     0.04758   -0.17572    0.00803
 23 O    -0.05942    0.15596    0.06314
 24 O    -0.00139   -0.00334    1.19720
 25 Rh    0.00929   -0.00923   -0.93785
 26 Rh   -0.00667   -0.00076    1.09012
 27 O    -1.23309    0.01384   -0.63628
 28 O     1.23035    0.01404   -0.63774
 29 O    -0.01600    0.00152   -0.65372
 30 O     0.00703   -0.00120    0.74927
 31 Rh    0.02207    0.02052   -0.02987
 32 Rh    0.04603   -0.00708    0.18619
 33 O    -1.03487    0.02429   -0.02184
 34 O     1.05441    0.01687    0.03624
 35 O     0.00547    0.02072   -0.28594
 36 O     0.05826    0.14510    0.10854
 37 Rh    0.04980   -0.30239    0.20192
 38 Rh    0.01476   -0.04878   -0.15963
 39 O    -0.03915    0.08695    0.07140
 40 O    -0.02685    0.27236   -0.09794
 41 O    -0.04537   -0.07651    0.51064
 42 O     0.01050    0.14558   -0.02795
 43 Rh    0.00730   -0.19803   -0.12276
 44 Rh   -0.17129    0.28094   -2.98074
 45 O     0.25468   -0.41181    0.71225
 46 O    -0.17082   -0.09152    0.77340
 47 O     0.05639   -0.13388    0.31988
 48 O    -0.00167    0.01820    1.17223
 49 Rh    0.00947    0.01409   -0.93462
 50 Rh   -0.00590   -0.00003    1.10598
 51 O    -1.23278   -0.01365   -0.63580
 52 O     1.23020   -0.01368   -0.63740
 53 O    -0.01908   -0.00656   -0.70455
 54 O     0.00632    0.02177    0.66458
 55 Rh    0.01616   -0.01745   -0.01338
 56 Rh    0.06015    0.07027    0.39744
 57 O    -1.04550   -0.00253    0.00903
 58 O     1.06258    0.00027    0.06445
 59 O     0.02856    0.08999   -0.24979
 60 O    -0.00714   -0.25029   -0.26933
 61 Rh   -0.03158    0.40731    0.04571
 62 Rh   -0.01599   -0.22417   -0.15020
 63 O     0.01043    0.05118    0.00583
 64 O    -0.04770   -0.08346    0.00791
 65 O    -0.00912   -0.02841   -0.06430
 66 O    -0.03113   -0.09713   -0.10775
 67 Rh   -0.13481    0.24549   -0.19069
 68 Rh   -0.11575   -0.09413    0.10779
 69 O     0.16002    0.24768    0.48753
 70 O    -0.06255   -0.05070    0.59520
 71 O    -0.01050   -0.04803    0.30327
 72 N     0.90327   -1.78356    0.29791
 73 O    -0.41541    0.51698    0.71083
 74 N    -0.47694    1.28817   -1.02780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.136825    4.625090   24.902078    ( 0.0000,  0.0000,  0.0000)
  73 O      3.313442    5.048641   23.780633    ( 0.0000,  0.0000,  0.0000)
  74 N      3.138290    4.031668   25.883196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:04  -3.25   +inf  -460.378327    3      1      
iter:   2  10:26:07  -3.13  -2.72  -462.288473    3      1      
iter:   3  10:29:10  -3.44  -1.91  -460.350229    3      1      
iter:   4  10:32:14  -4.06  -3.20  -460.340300    3      1      
iter:   5  10:35:17  -4.46  -3.44  -460.339989    3      1      
iter:   6  10:38:20  -4.58  -3.55  -460.337788    3      1      
iter:   7  10:41:24  -4.91  -3.90  -460.337860    3      1      
iter:   8  10:44:27  -5.38  -3.78  -460.337079    2      1      
iter:   9  10:47:30  -5.74  -3.85  -460.337822    3      1      
iter:  10  10:50:34  -5.57  -3.80  -460.336006    2      1      
iter:  11  10:53:37  -5.44  -3.84  -460.336428    3      1      
iter:  12  10:56:40  -5.54  -4.02  -460.335980    2      1      
iter:  13  10:59:43  -5.89  -4.16  -460.336008    2      1      
iter:  14  11:02:46  -6.17  -4.35  -460.335825    2      1      
iter:  15  11:05:50  -6.33  -4.02  -460.336345    2      1      
iter:  16  11:08:53  -6.58  -4.22  -460.335854    2      1      
iter:  17  11:11:56  -6.58  -4.32  -460.336047    2      1      
iter:  18  11:14:59  -6.76  -4.33  -460.335943    2      1      
iter:  19  11:18:03  -6.79  -4.45  -460.336003    2      1      
iter:  20  11:21:06  -7.06  -4.69  -460.335927    2      1      
iter:  21  11:24:09  -7.09  -4.39  -460.336189    2      1      
iter:  22  11:27:12  -7.41  -4.58  -460.335977    2      1      

Converged after 22 iterations.

Dipole moment: (-93.867552, -51.854498, 0.396933) |e|*Ang

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

Kinetic:       +104.331651
Potential:     -259.453114
External:        +0.000000
XC:            -327.570590
Entropy (-ST):   -1.820671
Local:          +23.266411
--------------------------
Free energy:   -461.246313
Extrapolated:  -460.335977

Fermi level: -6.02299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.22261    0.19564
  0   331     -6.02477    0.11210
  0   332     -5.98364    0.08953
  0   333     -5.95519    0.07483

  1   330     -6.14817    0.34561
  1   331     -6.08617    0.29018
  1   332     -6.03094    0.23105
  1   333     -6.01193    0.20995



Forces in eV/Ang:
  0 O    -0.00210   -0.02317    1.16948
  1 Rh    0.00961    0.01047   -0.94733
  2 Rh   -0.00608   -0.00077    1.10602
  3 O    -1.20602    0.00089   -0.63365
  4 O     1.20315    0.00071   -0.63517
  5 O    -0.02017   -0.03518   -0.70250
  6 O     0.00597   -0.01127    0.66577
  7 Rh    0.01319   -0.02912   -0.05210
  8 Rh    0.05733    0.04187    0.18830
  9 O    -0.99974    0.00308    0.00332
 10 O     1.01913    0.00453    0.06852
 11 O     0.02668   -0.04582   -0.29341
 12 O    -0.03670    0.00967    0.12918
 13 Rh    0.08107   -0.30285    0.14633
 14 Rh   -0.04284    0.26234   -0.03954
 15 O    -0.10639   -0.04878   -0.04741
 16 O     0.02101   -0.07605   -0.05988
 17 O    -0.01046    0.12354   -0.14517
 18 O    -0.01130   -0.00618   -0.01302
 19 Rh    0.22546   -0.16770   -0.08653
 20 Rh   -0.15427    0.07376   -0.15244
 21 O     0.10795    0.13025    0.10032
 22 O     0.04851   -0.17573    0.01231
 23 O    -0.05934    0.15598    0.06931
 24 O    -0.00138   -0.00333    1.19532
 25 Rh    0.00928   -0.00956   -0.93819
 26 Rh   -0.00668   -0.00075    1.08964
 27 O    -1.23333    0.01377   -0.63715
 28 O     1.23060    0.01397   -0.63861
 29 O    -0.01607    0.00153   -0.65424
 30 O     0.00701   -0.00120    0.75041
 31 Rh    0.02208    0.02005   -0.02988
 32 Rh    0.04606   -0.00706    0.18634
 33 O    -1.03490    0.02422   -0.02195
 34 O     1.05444    0.01679    0.03613
 35 O     0.00556    0.02073   -0.28583
 36 O     0.05836    0.14517    0.10857
 37 Rh    0.05003   -0.30273    0.20130
 38 Rh    0.01481   -0.04878   -0.15960
 39 O    -0.03925    0.08680    0.07125
 40 O    -0.02675    0.27218   -0.09821
 41 O    -0.04611   -0.07588    0.50688
 42 O     0.01057    0.14562   -0.02813
 43 Rh    0.00727   -0.19789   -0.11866
 44 Rh   -0.17154    0.27689   -2.99057
 45 O     0.25441   -0.41242    0.71517
 46 O    -0.17050   -0.09217    0.77577
 47 O     0.05536   -0.13390    0.32369
 48 O    -0.00166    0.01831    1.17052
 49 Rh    0.00946    0.01443   -0.93497
 50 Rh   -0.00590    0.00021    1.10567
 51 O    -1.23303   -0.01357   -0.63666
 52 O     1.23045   -0.01361   -0.63827
 53 O    -0.01911   -0.00648   -0.70517
 54 O     0.00630    0.02185    0.66548
 55 Rh    0.01617   -0.01697   -0.01339
 56 Rh    0.06016    0.07089    0.39777
 57 O    -1.04553   -0.00246    0.00893
 58 O     1.06261    0.00034    0.06435
 59 O     0.02856    0.09028   -0.24979
 60 O    -0.00707   -0.24954   -0.26952
 61 Rh   -0.03135    0.40735    0.04509
 62 Rh   -0.01595   -0.22355   -0.15010
 63 O     0.01034    0.05132    0.00567
 64 O    -0.04760   -0.08330    0.00765
 65 O    -0.00922   -0.02803   -0.06432
 66 O    -0.03113   -0.09663   -0.10780
 67 Rh   -0.13481    0.24555   -0.18629
 68 Rh   -0.11573   -0.09438    0.11201
 69 O     0.15929    0.24821    0.49092
 70 O    -0.06200   -0.04992    0.59762
 71 O    -0.01044   -0.04799    0.30950
 72 N     0.96339   -1.54228   -0.51272
 73 O    -0.42808    0.47899    0.94590
 74 N    -0.42006    0.94341   -0.41901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.143334    4.621262   24.900691    ( 0.0000,  0.0000,  0.0000)
  73 O      3.312502    5.055038   23.780715    ( 0.0000,  0.0000,  0.0000)
  74 N      3.128872    4.030533   25.876988    ( 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  12:06:53  -3.07   +inf  -460.365475    3      1      
iter:   2  12:09:56  -3.56  -3.10  -460.659885    3      1      
iter:   3  12:12:59  -3.83  -2.33  -460.363149    2      1      
iter:   4  12:16:03  -4.21  -3.34  -460.359664    3      1      
iter:   5  12:19:06  -4.44  -3.45  -460.360964    3      1      
iter:   6  12:22:09  -4.50  -3.48  -460.357827    3      1      
iter:   7  12:25:12  -4.91  -3.85  -460.357898    3      1      
iter:   8  12:28:15  -5.23  -3.75  -460.356587    3      1      
iter:   9  12:31:19  -5.18  -3.95  -460.356130    3      1      
iter:  10  12:34:22  -5.81  -3.74  -460.356503    2      1      
iter:  11  12:37:25  -5.78  -4.08  -460.355773    3      1      
iter:  12  12:40:28  -5.92  -4.30  -460.355951    3      1      
iter:  13  12:43:31  -6.13  -4.14  -460.355851    2      1      
iter:  14  12:46:34  -6.44  -4.27  -460.355845    2      1      
iter:  15  12:49:37  -6.48  -4.54  -460.355657    2      1      
iter:  16  12:52:41  -6.75  -4.16  -460.355983    2      1      
iter:  17  12:55:44  -7.05  -4.53  -460.355808    2      1      
iter:  18  12:58:46  -7.14  -4.63  -460.355879    2      1      
iter:  19  13:01:50  -7.42  -4.59  -460.355827    2      1      

Converged after 19 iterations.

Dipole moment: (-93.865835, -51.855713, 0.404943) |e|*Ang

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

Kinetic:       +104.878071
Potential:     -259.891762
External:        +0.000000
XC:            -327.698968
Entropy (-ST):   -1.820382
Local:          +23.267023
--------------------------
Free energy:   -461.266018
Extrapolated:  -460.355827

Fermi level: -6.01589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21558    0.19566
  0   331     -6.01768    0.11211
  0   332     -5.97654    0.08953
  0   333     -5.94785    0.07470

  1   330     -6.14114    0.34566
  1   331     -6.07907    0.29018
  1   332     -6.02367    0.23086
  1   333     -6.00487    0.21000



Forces in eV/Ang:
  0 O    -0.00210   -0.02307    1.16991
  1 Rh    0.00960    0.01047   -0.94741
  2 Rh   -0.00608   -0.00056    1.10579
  3 O    -1.20588    0.00089   -0.63400
  4 O     1.20301    0.00071   -0.63551
  5 O    -0.02019   -0.03510   -0.70263
  6 O     0.00595   -0.01119    0.66574
  7 Rh    0.01324   -0.02912   -0.05178
  8 Rh    0.05738    0.04248    0.18833
  9 O    -0.99989    0.00307    0.00340
 10 O     1.01925    0.00453    0.06863
 11 O     0.02673   -0.04554   -0.29323
 12 O    -0.03673    0.01013    0.12943
 13 Rh    0.08114   -0.30282    0.14669
 14 Rh   -0.04288    0.26300   -0.03955
 15 O    -0.10629   -0.04876   -0.04755
 16 O     0.02091   -0.07603   -0.06000
 17 O    -0.01056    0.12376   -0.14567
 18 O    -0.01122   -0.00578   -0.01297
 19 Rh    0.22550   -0.16810   -0.08819
 20 Rh   -0.15430    0.07417   -0.15357
 21 O     0.10797    0.13042    0.10121
 22 O     0.04841   -0.17558    0.01310
 23 O    -0.05957    0.15660    0.06923
 24 O    -0.00139   -0.00333    1.19589
 25 Rh    0.00929   -0.00925   -0.93833
 26 Rh   -0.00667   -0.00075    1.08957
 27 O    -1.23321    0.01384   -0.63737
 28 O     1.23047    0.01405   -0.63883
 29 O    -0.01604    0.00153   -0.65437
 30 O     0.00698   -0.00120    0.75020
 31 Rh    0.02208    0.02053   -0.02957
 32 Rh    0.04607   -0.00705    0.18658
 33 O    -1.03505    0.02430   -0.02181
 34 O     1.05459    0.01687    0.03627
 35 O     0.00552    0.02074   -0.28567
 36 O     0.05835    0.14518    0.10869
 37 Rh    0.04947   -0.30251    0.20157
 38 Rh    0.01482   -0.04879   -0.15955
 39 O    -0.03925    0.08692    0.07109
 40 O    -0.02674    0.27237   -0.09811
 41 O    -0.04510   -0.07584    0.50906
 42 O     0.01057    0.14556   -0.02808
 43 Rh    0.00722   -0.19676   -0.11962
 44 Rh   -0.16662    0.27385   -2.98793
 45 O     0.25397   -0.41214    0.71646
 46 O    -0.17033   -0.09215    0.77688
 47 O     0.05532   -0.13476    0.32274
 48 O    -0.00166    0.01820    1.17094
 49 Rh    0.00947    0.01413   -0.93511
 50 Rh   -0.00590   -0.00000    1.10543
 51 O    -1.23290   -0.01365   -0.63688
 52 O     1.23033   -0.01368   -0.63849
 53 O    -0.01913   -0.00657   -0.70529
 54 O     0.00627    0.02176    0.66545
 55 Rh    0.01618   -0.01745   -0.01306
 56 Rh    0.06021    0.07028    0.39781
 57 O    -1.04568   -0.00254    0.00906
 58 O     1.06276    0.00026    0.06448
 59 O     0.02862    0.09000   -0.24959
 60 O    -0.00712   -0.25001   -0.26936
 61 Rh   -0.03191    0.40707    0.04540
 62 Rh   -0.01598   -0.22419   -0.15014
 63 O     0.01033    0.05121    0.00555
 64 O    -0.04757   -0.08348    0.00762
 65 O    -0.00927   -0.02817   -0.06475
 66 O    -0.03104   -0.09696   -0.10768
 67 Rh   -0.13509    0.24491   -0.18762
 68 Rh   -0.11568   -0.09438    0.10912
 69 O     0.15923    0.24807    0.49006
 70 O    -0.06226   -0.04980    0.59702
 71 O    -0.01064   -0.04797    0.30818
 72 N     0.81042   -1.14824   -0.97634
 73 O    -0.38303    0.44863    0.98385
 74 N    -0.39261    0.67440    0.03557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.157059    4.603235   24.890921    ( 0.0000,  0.0000,  0.0000)
  73 O      3.312987    5.073711   23.783800    ( 0.0000,  0.0000,  0.0000)
  74 N      3.110221    4.028261   25.867037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:08  -2.28   +inf  -460.426686    3      1      
iter:   2  13:30:11  -2.85  -2.89  -461.060743    3      1      
iter:   3  13:33:14  -3.19  -2.17  -460.436000    3      1      
iter:   4  13:36:18  -3.55  -2.92  -460.416598    3      1      
iter:   5  13:39:21  -3.77  -3.33  -460.415981    3      1      
iter:   6  13:42:23  -4.01  -3.37  -460.410724    3      1      
iter:   7  13:45:27  -4.21  -3.68  -460.410265    3      1      
iter:   8  13:48:30  -4.61  -3.55  -460.407334    3      1      
iter:   9  13:51:33  -4.78  -3.87  -460.408412    3      1      
iter:  10  13:54:36  -4.92  -3.80  -460.406738    3      1      
iter:  11  13:57:39  -5.36  -3.69  -460.406920    3      1      
iter:  12  14:00:42  -5.48  -3.99  -460.406594    2      1      
iter:  13  14:03:45  -5.83  -3.69  -460.407264    2      1      
iter:  14  14:06:48  -6.09  -3.86  -460.406580    2      1      
iter:  15  14:09:51  -5.90  -4.09  -460.406995    2      1      
iter:  16  14:12:54  -6.08  -4.15  -460.406605    2      1      
iter:  17  14:15:57  -6.33  -4.14  -460.406899    2      1      
iter:  18  14:19:00  -6.57  -4.21  -460.406676    2      1      
iter:  19  14:22:03  -6.60  -4.03  -460.407211    2      1      
iter:  20  14:25:06  -6.63  -4.10  -460.406863    2      1      
iter:  21  14:28:09  -6.42  -4.56  -460.406998    2      1      
iter:  22  14:31:11  -6.81  -4.56  -460.406904    2      1      
iter:  23  14:34:15  -7.07  -4.61  -460.407080    2      1      
iter:  24  14:37:17  -7.00  -4.60  -460.406876    2      1      
iter:  25  14:40:20  -7.02  -4.46  -460.407252    2      1      
iter:  26  14:43:23  -7.03  -4.24  -460.406991    2      1      
iter:  27  14:46:27  -7.33  -4.81  -460.407067    2      1      
iter:  28  14:49:28  -7.63  -4.79  -460.407036    2      1      

Converged after 28 iterations.

Dipole moment: (-93.862332, -51.858660, 0.414887) |e|*Ang

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

Kinetic:       +105.653250
Potential:     -260.520584
External:        +0.000000
XC:            -327.895530
Entropy (-ST):   -1.819068
Local:          +23.265362
--------------------------
Free energy:   -461.316570
Extrapolated:  -460.407036

Fermi level: -6.00775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.20782    0.19575
  0   331     -6.00982    0.11226
  0   332     -5.96841    0.08953
  0   333     -5.93856    0.07413

  1   330     -6.13326    0.34586
  1   331     -6.07098    0.29022
  1   332     -6.01507    0.23035
  1   333     -5.99682    0.21009



Forces in eV/Ang:
  0 O    -0.00210   -0.02313    1.16937
  1 Rh    0.00957    0.01047   -0.94630
  2 Rh   -0.00608   -0.00075    1.10581
  3 O    -1.20576    0.00089   -0.63303
  4 O     1.20289    0.00071   -0.63454
  5 O    -0.02015   -0.03525   -0.70172
  6 O     0.00607   -0.01120    0.66501
  7 Rh    0.01323   -0.02912   -0.05207
  8 Rh    0.05741    0.04232    0.18781
  9 O    -0.99950    0.00307    0.00362
 10 O     1.01882    0.00453    0.06882
 11 O     0.02657   -0.04574   -0.29328
 12 O    -0.03649    0.01135    0.12984
 13 Rh    0.08137   -0.30283    0.14717
 14 Rh   -0.04298    0.26249   -0.04003
 15 O    -0.10613   -0.04875   -0.04722
 16 O     0.02076   -0.07603   -0.05956
 17 O    -0.01057    0.12383   -0.14632
 18 O    -0.01111   -0.00563   -0.01306
 19 Rh    0.22570   -0.16949   -0.09130
 20 Rh   -0.15460    0.07250   -0.15001
 21 O     0.10858    0.13035    0.09806
 22 O     0.04749   -0.17573    0.00988
 23 O    -0.05951    0.15788    0.07487
 24 O    -0.00140   -0.00333    1.19526
 25 Rh    0.00931   -0.00945   -0.93725
 26 Rh   -0.00666   -0.00075    1.08950
 27 O    -1.23309    0.01380   -0.63650
 28 O     1.23034    0.01400   -0.63796
 29 O    -0.01601    0.00151   -0.65352
 30 O     0.00711   -0.00120    0.74955
 31 Rh    0.02208    0.02008   -0.02990
 32 Rh    0.04609   -0.00701    0.18618
 33 O    -1.03465    0.02427   -0.02172
 34 O     1.05420    0.01683    0.03634
 35 O     0.00540    0.02075   -0.28556
 36 O     0.05827    0.14532    0.10844
 37 Rh    0.04818   -0.30461    0.20191
 38 Rh    0.01472   -0.04884   -0.16005
 39 O    -0.03917    0.08674    0.07139
 40 O    -0.02677    0.27243   -0.09775
 41 O    -0.04418   -0.07691    0.51756
 42 O     0.01045    0.14537   -0.02810
 43 Rh    0.00755   -0.19697   -0.11929
 44 Rh   -0.15889    0.28238   -2.96318
 45 O     0.25459   -0.41225    0.71729
 46 O    -0.17152   -0.09256    0.77869
 47 O     0.05801   -0.13458    0.33112
 48 O    -0.00166    0.01826    1.17040
 49 Rh    0.00949    0.01433   -0.93403
 50 Rh   -0.00589    0.00019    1.10546
 51 O    -1.23278   -0.01360   -0.63602
 52 O     1.23020   -0.01364   -0.63762
 53 O    -0.01908   -0.00640   -0.70436
 54 O     0.00640    0.02179    0.66472
 55 Rh    0.01616   -0.01701   -0.01340
 56 Rh    0.06024    0.07040    0.39726
 57 O    -1.04528   -0.00251    0.00914
 58 O     1.06238    0.00031    0.06454
 59 O     0.02846    0.09020   -0.24961
 60 O    -0.00694   -0.25146   -0.26893
 61 Rh   -0.03325    0.40952    0.04567
 62 Rh   -0.01611   -0.22364   -0.15070
 63 O     0.01036    0.05139    0.00575
 64 O    -0.04755   -0.08355    0.00795
 65 O    -0.00924   -0.02778   -0.06480
 66 O    -0.03093   -0.09695   -0.10766
 67 Rh   -0.13520    0.24632   -0.18415
 68 Rh   -0.11577   -0.09629    0.11625
 69 O     0.15780    0.24816    0.49186
 70 O    -0.06135   -0.04968    0.60164
 71 O    -0.01064   -0.04941    0.31192
 72 N     0.65698   -0.54846   -1.50938
 73 O    -0.27634    0.25014    0.97377
 74 N    -0.30606    0.24191    0.52605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.171707    4.583700   24.878899    ( 0.0000,  0.0000,  0.0000)
  73 O      3.311026    5.088389   23.781826    ( 0.0000,  0.0000,  0.0000)
  74 N      3.093703    4.027218   25.858751    ( 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  14:59:25  -2.30   +inf  -460.465111    3      1      
iter:   2  15:02:29  -2.83  -2.79  -461.720978    3      1      
iter:   3  15:05:33  -3.18  -2.01  -460.451629    3      1      
iter:   4  15:08:37  -3.58  -3.23  -460.444450    3      1      
iter:   5  15:11:42  -3.80  -3.40  -460.443528    3      1      
iter:   6  15:14:45  -4.07  -3.53  -460.441793    3      1      
iter:   7  15:17:49  -4.50  -3.81  -460.441762    3      1      
iter:   8  15:20:54  -4.87  -3.77  -460.443362    2      1      
iter:   9  15:23:59  -5.14  -3.21  -460.442693    3      1      
iter:  10  15:27:04  -5.19  -3.68  -460.440403    2      1      
iter:  11  15:30:09  -5.14  -3.57  -460.440565    3      1      
iter:  12  15:33:14  -5.22  -3.93  -460.440163    2      1      
iter:  13  15:36:40  -5.64  -4.03  -460.440230    2      1      
iter:  14  15:40:09  -5.95  -4.22  -460.440068    2      1      
iter:  15  15:43:39  -6.08  -3.80  -460.441149    2      1      
iter:  16  15:47:09  -6.29  -3.99  -460.440177    2      1      
iter:  17  15:50:37  -6.55  -4.21  -460.440388    2      1      
iter:  18  15:54:05  -6.85  -4.36  -460.440305    2      1      
iter:  19  15:57:34  -6.72  -4.44  -460.440416    2      1      
iter:  20  16:01:02  -6.76  -4.80  -460.440362    2      1      
iter:  21  16:04:30  -6.91  -4.50  -460.440646    2      1      
iter:  22  16:07:59  -7.30  -4.48  -460.440343    2      1      
iter:  23  16:11:27  -7.35  -4.70  -460.440485    2      1      
iter:  24  16:14:55  -7.31  -4.72  -460.440442    2      1      
iter:  25  16:18:26  -7.56  -5.02  -460.440504    2      1      

Converged after 25 iterations.

Dipole moment: (-93.857944, -51.863113, 0.428218) |e|*Ang

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

Kinetic:       +105.887389
Potential:     -260.722943
External:        +0.000000
XC:            -327.958842
Entropy (-ST):   -1.817735
Local:          +23.262760
--------------------------
Free energy:   -461.349371
Extrapolated:  -460.440504

Fermi level: -5.99582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.19623    0.19583
  0   331     -5.99813    0.11239
  0   332     -5.95650    0.08954
  0   333     -5.92529    0.07348

  1   330     -6.12165    0.34610
  1   331     -6.05908    0.29025
  1   332     -6.00250    0.22965
  1   333     -5.98498    0.21019



Forces in eV/Ang:
  0 O    -0.00210   -0.02309    1.16933
  1 Rh    0.00955    0.01047   -0.94515
  2 Rh   -0.00608   -0.00069    1.10676
  3 O    -1.20587    0.00089   -0.63319
  4 O     1.20300    0.00071   -0.63470
  5 O    -0.02016   -0.03531   -0.70179
  6 O     0.00610   -0.01117    0.66544
  7 Rh    0.01325   -0.02910   -0.05180
  8 Rh    0.05745    0.04271    0.18759
  9 O    -0.99947    0.00307    0.00373
 10 O     1.01875    0.00453    0.06893
 11 O     0.02652   -0.04570   -0.29316
 12 O    -0.03632    0.01211    0.13018
 13 Rh    0.08155   -0.30283    0.14752
 14 Rh   -0.04305    0.26258   -0.04082
 15 O    -0.10615   -0.04874   -0.04769
 16 O     0.02079   -0.07603   -0.05992
 17 O    -0.01081    0.12392   -0.14846
 18 O    -0.01097   -0.00550   -0.01264
 19 Rh    0.22590   -0.17045   -0.09638
 20 Rh   -0.15479    0.07105   -0.15476
 21 O     0.10850    0.13073    0.09832
 22 O     0.04737   -0.17548    0.01011
 23 O    -0.05972    0.15846    0.07529
 24 O    -0.00142   -0.00332    1.19517
 25 Rh    0.00933   -0.00933   -0.93615
 26 Rh   -0.00665   -0.00075    1.09050
 27 O    -1.23321    0.01380   -0.63664
 28 O     1.23045    0.01401   -0.63810
 29 O    -0.01599    0.00150   -0.65358
 30 O     0.00716   -0.00120    0.74991
 31 Rh    0.02208    0.02011   -0.02968
 32 Rh    0.04612   -0.00698    0.18622
 33 O    -1.03459    0.02432   -0.02164
 34 O     1.05414    0.01688    0.03642
 35 O     0.00534    0.02075   -0.28539
 36 O     0.05823    0.14532    0.10797
 37 Rh    0.04707   -0.30639    0.20175
 38 Rh    0.01469   -0.04887   -0.16079
 39 O    -0.03931    0.08660    0.07075
 40 O    -0.02658    0.27247   -0.09809
 41 O    -0.04323   -0.07812    0.52423
 42 O     0.01044    0.14524   -0.02770
 43 Rh    0.00766   -0.19636   -0.12435
 44 Rh   -0.14944    0.28481   -2.95995
 45 O     0.25519   -0.41391    0.71668
 46 O    -0.17266   -0.09437    0.77867
 47 O     0.05908   -0.13588    0.33001
 48 O    -0.00166    0.01821    1.17036
 49 Rh    0.00951    0.01421   -0.93293
 50 Rh   -0.00589    0.00014    1.10640
 51 O    -1.23291   -0.01361   -0.63616
 52 O     1.23031   -0.01365   -0.63775
 53 O    -0.01909   -0.00632   -0.70442
 54 O     0.00643    0.02176    0.66515
 55 Rh    0.01615   -0.01705   -0.01319
 56 Rh    0.06029    0.06996    0.39702
 57 O    -1.04522   -0.00257    0.00921
 58 O     1.06232    0.00026    0.06462
 59 O     0.02842    0.09016   -0.24947
 60 O    -0.00683   -0.25240   -0.26879
 61 Rh   -0.03439    0.41165    0.04559
 62 Rh   -0.01617   -0.22371   -0.15149
 63 O     0.01021    0.05153    0.00515
 64 O    -0.04732   -0.08360    0.00745
 65 O    -0.00937   -0.02754   -0.06626
 66 O    -0.03076   -0.09706   -0.10711
 67 Rh   -0.13567    0.24653   -0.18847
 68 Rh   -0.11569   -0.09575    0.11098
 69 O     0.15842    0.25010    0.48785
 70 O    -0.06262   -0.04771    0.59960
 71 O    -0.01069   -0.04907    0.31022
 72 N     0.42515    0.06084   -1.92735
 73 O    -0.17480    0.04910    1.13087
 74 N    -0.22450   -0.07604    0.79547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.188785    4.557803   24.861280    ( 0.0000,  0.0000,  0.0000)
  73 O      3.309816    5.102381   23.791086    ( 0.0000,  0.0000,  0.0000)
  74 N      3.079250    4.029367   25.851298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:42  -2.13   +inf  -460.647768    3      1      
iter:   2  16:55:30  -2.34  -2.42  -468.149934    3      1      
iter:   3  16:59:17  -2.74  -1.64  -460.679818    3      1      
iter:   4  17:03:05  -3.21  -2.44  -460.493730    3      1      
iter:   5  17:06:52  -3.71  -3.14  -460.487256    3      1      
iter:   6  17:10:40  -3.99  -3.27  -460.481815    2      1      
iter:   7  17:14:26  -4.21  -3.53  -460.479728    3      1      
iter:   8  17:18:13  -4.13  -3.35  -460.475050    3      1      
iter:   9  17:22:03  -4.46  -3.37  -460.477601    3      1      
iter:  10  17:25:51  -4.76  -3.41  -460.473877    2      1      
iter:  11  17:29:40  -5.21  -3.74  -460.474965    3      1      
iter:  12  17:33:29  -5.35  -3.58  -460.473711    2      1      
iter:  13  17:37:18  -5.66  -3.76  -460.473856    3      1      
iter:  14  17:41:06  -5.75  -3.90  -460.473981    2      1      
iter:  15  17:44:55  -5.61  -3.70  -460.477066    2      1      
iter:  16  17:48:44  -5.65  -3.50  -460.473749    2      1      
iter:  17  17:52:32  -6.29  -4.05  -460.474059    2      1      
iter:  18  17:56:21  -6.49  -4.17  -460.473919    2      1      
iter:  19  18:00:08  -6.73  -4.33  -460.474091    2      1      
iter:  20  18:03:56  -6.77  -4.63  -460.474097    2      1      
iter:  21  18:07:43  -6.83  -4.44  -460.474370    2      1      
iter:  22  18:11:31  -6.98  -4.43  -460.473992    2      1      
iter:  23  18:15:18  -7.12  -4.45  -460.474239    2      1      
iter:  24  18:19:06  -7.40  -4.73  -460.474186    2      1      

Converged after 24 iterations.

Dipole moment: (-93.852151, -51.863496, 0.420066) |e|*Ang

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

Kinetic:       +106.805810
Potential:     -261.432826
External:        +0.000000
XC:            -328.199466
Entropy (-ST):   -1.816653
Local:          +23.260622
--------------------------
Free energy:   -461.382513
Extrapolated:  -460.474186

Fermi level: -6.00304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.20367    0.19588
  0   331     -6.00554    0.11250
  0   332     -5.96376    0.08957
  0   333     -5.93111    0.07279

  1   330     -6.12911    0.34629
  1   331     -6.06643    0.29039
  1   332     -6.00914    0.22900
  1   333     -5.99241    0.21043



Forces in eV/Ang:
  0 O    -0.00210   -0.02298    1.16923
  1 Rh    0.00953    0.01049   -0.94620
  2 Rh   -0.00608   -0.00041    1.10568
  3 O    -1.20578    0.00089   -0.63363
  4 O     1.20292    0.00071   -0.63514
  5 O    -0.02020   -0.03527   -0.70182
  6 O     0.00603   -0.01105    0.66542
  7 Rh    0.01335   -0.02905   -0.05167
  8 Rh    0.05753    0.04346    0.18715
  9 O    -0.99969    0.00307    0.00366
 10 O     1.01891    0.00454    0.06889
 11 O     0.02669   -0.04543   -0.29302
 12 O    -0.03629    0.01344    0.13106
 13 Rh    0.08171   -0.30284    0.14890
 14 Rh   -0.04311    0.26320   -0.04041
 15 O    -0.10610   -0.04874   -0.04762
 16 O     0.02074   -0.07602   -0.05989
 17 O    -0.01085    0.12439   -0.14918
 18 O    -0.01081   -0.00547   -0.01274
 19 Rh    0.22593   -0.17092   -0.09408
 20 Rh   -0.15510    0.06883   -0.15241
 21 O     0.10814    0.13100    0.10038
 22 O     0.04758   -0.17530    0.01212
 23 O    -0.06008    0.16003    0.07848
 24 O    -0.00143   -0.00333    1.19526
 25 Rh    0.00935   -0.00895   -0.93727
 26 Rh   -0.00665   -0.00077    1.08956
 27 O    -1.23316    0.01388   -0.63694
 28 O     1.23040    0.01409   -0.63840
 29 O    -0.01600    0.00147   -0.65366
 30 O     0.00707   -0.00120    0.74969
 31 Rh    0.02212    0.02057   -0.02960
 32 Rh    0.04619   -0.00698    0.18608
 33 O    -1.03480    0.02439   -0.02170
 34 O     1.05435    0.01695    0.03637
 35 O     0.00539    0.02072   -0.28525
 36 O     0.05817    0.14517    0.10833
 37 Rh    0.04580   -0.30753    0.20279
 38 Rh    0.01466   -0.04894   -0.16029
 39 O    -0.03935    0.08669    0.07079
 40 O    -0.02649    0.27275   -0.09789
 41 O    -0.04222   -0.08147    0.53427
 42 O     0.01031    0.14513   -0.02764
 43 Rh    0.00768   -0.19683   -0.12276
 44 Rh   -0.13803    0.29919   -2.95012
 45 O     0.25551   -0.41391    0.72087
 46 O    -0.17340   -0.09468    0.78320
 47 O     0.06013   -0.13662    0.33694
 48 O    -0.00166    0.01812    1.17024
 49 Rh    0.00952    0.01381   -0.93405
 50 Rh   -0.00589   -0.00012    1.10531
 51 O    -1.23285   -0.01370   -0.63647
 52 O     1.23025   -0.01373   -0.63806
 53 O    -0.01914   -0.00631   -0.70444
 54 O     0.00635    0.02164    0.66515
 55 Rh    0.01619   -0.01754   -0.01310
 56 Rh    0.06039    0.06913    0.39653
 57 O    -1.04540   -0.00265    0.00912
 58 O     1.06251    0.00018    0.06455
 59 O     0.02859    0.08991   -0.24928
 60 O    -0.00682   -0.25407   -0.26804
 61 Rh   -0.03564    0.41413    0.04633
 62 Rh   -0.01624   -0.22426   -0.15109
 63 O     0.01019    0.05147    0.00524
 64 O    -0.04725   -0.08387    0.00765
 65 O    -0.00938   -0.02771   -0.06620
 66 O    -0.03056   -0.09716   -0.10708
 67 Rh   -0.13649    0.24706   -0.18637
 68 Rh   -0.11551   -0.09460    0.11236
 69 O     0.15823    0.25039    0.48894
 70 O    -0.06314   -0.04703    0.60274
 71 O    -0.01083   -0.05029    0.31267
 72 N     0.13371    0.35584   -1.38099
 73 O    -0.01509    0.06604    0.45639
 74 N    -0.09735   -0.31902    0.86704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196226    4.541338   24.848534    ( 0.0000,  0.0000,  0.0000)
  73 O      3.307791    5.110112   23.795713    ( 0.0000,  0.0000,  0.0000)
  74 N      3.075687    4.032497   25.854645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:40:17  -2.55   +inf  -460.511552    3      1      
iter:   2  18:44:03  -3.11  -2.95  -460.847296    3      1      
iter:   3  18:47:52  -3.43  -2.26  -460.515461    3      1      
iter:   4  18:51:40  -3.81  -2.83  -460.490295    3      1      
iter:   5  18:55:29  -4.05  -3.48  -460.486030    3      1      
iter:   6  18:59:18  -4.26  -3.66  -460.485275    3      1      
iter:   7  19:03:07  -4.71  -3.57  -460.484987    3      1      
iter:   8  19:06:54  -5.14  -3.69  -460.485091    3      1      
iter:   9  19:10:43  -4.98  -3.80  -460.485076    3      1      
iter:  10  19:14:32  -5.12  -3.97  -460.485303    2      1      
iter:  11  19:18:18  -5.33  -3.57  -460.486197    3      1      
iter:  12  19:22:05  -5.94  -3.78  -460.484989    2      1      
iter:  13  19:25:54  -6.19  -4.22  -460.485579    2      1      
iter:  14  19:29:43  -6.46  -4.06  -460.485311    2      1      
iter:  15  19:33:31  -6.32  -4.37  -460.485212    2      1      
iter:  16  19:37:17  -6.59  -4.32  -460.485179    2      1      
iter:  17  19:41:04  -7.14  -4.54  -460.485290    2      1      
iter:  18  19:44:53  -7.03  -4.46  -460.484974    2      1      
iter:  19  19:48:40  -7.00  -4.52  -460.485220    2      1      
iter:  20  19:52:28  -6.99  -4.67  -460.485054    2      1      
iter:  21  19:56:17  -7.12  -4.74  -460.485066    2      1      
iter:  22  20:00:05  -7.52  -4.93  -460.485072    2      1      

Converged after 22 iterations.

Dipole moment: (-93.849268, -51.863170, 0.408161) |e|*Ang

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

Kinetic:       +106.504918
Potential:     -261.219823
External:        +0.000000
XC:            -328.124436
Entropy (-ST):   -1.816173
Local:          +23.262355
--------------------------
Free energy:   -461.393159
Extrapolated:  -460.485072

Fermi level: -6.01243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21315    0.19590
  0   331     -6.01499    0.11253
  0   332     -5.97325    0.08962
  0   333     -5.93967    0.07239

  1   330     -6.13874    0.34648
  1   331     -6.07576    0.29033
  1   332     -6.01814    0.22857
  1   333     -6.00181    0.21044



Forces in eV/Ang:
  0 O    -0.00209   -0.02307    1.17082
  1 Rh    0.00950    0.01050   -0.94324
  2 Rh   -0.00608   -0.00068    1.10916
  3 O    -1.20611    0.00089   -0.63289
  4 O     1.20324    0.00071   -0.63440
  5 O    -0.02024   -0.03536   -0.70210
  6 O     0.00592   -0.01110    0.66698
  7 Rh    0.01334   -0.02903   -0.05050
  8 Rh    0.05758    0.04314    0.18806
  9 O    -0.99988    0.00308    0.00442
 10 O     1.01909    0.00454    0.06966
 11 O     0.02665   -0.04564   -0.29245
 12 O    -0.03611    0.01350    0.13159
 13 Rh    0.08179   -0.30284    0.15045
 14 Rh   -0.04311    0.26282   -0.03904
 15 O    -0.10600   -0.04874   -0.04691
 16 O     0.02066   -0.07603   -0.05893
 17 O    -0.01106    0.12462   -0.14867
 18 O    -0.01065   -0.00581   -0.01285
 19 Rh    0.22592   -0.17065   -0.09770
 20 Rh   -0.15531    0.06618   -0.16261
 21 O     0.10814    0.13115    0.09869
 22 O     0.04769   -0.17518    0.01049
 23 O    -0.06029    0.15830    0.07065
 24 O    -0.00143   -0.00334    1.19664
 25 Rh    0.00933   -0.00929   -0.93430
 26 Rh   -0.00665   -0.00078    1.09295
 27 O    -1.23346    0.01382   -0.63635
 28 O     1.23070    0.01403   -0.63781
 29 O    -0.01606    0.00146   -0.65389
 30 O     0.00696   -0.00121    0.75153
 31 Rh    0.02212    0.02006   -0.02840
 32 Rh    0.04625   -0.00699    0.18711
 33 O    -1.03500    0.02439   -0.02102
 34 O     1.05455    0.01694    0.03708
 35 O     0.00545    0.02070   -0.28448
 36 O     0.05820    0.14503    0.10841
 37 Rh    0.04535   -0.30852    0.20464
 38 Rh    0.01463   -0.04895   -0.15871
 39 O    -0.03918    0.08651    0.07106
 40 O    -0.02666    0.27265   -0.09721
 41 O    -0.04229   -0.08397    0.53928
 42 O     0.01016    0.14509   -0.02792
 43 Rh    0.00767   -0.19845   -0.13144
 44 Rh   -0.13395    0.31151   -2.95066
 45 O     0.25663   -0.41411    0.71469
 46 O    -0.17449   -0.09511    0.77701
 47 O     0.05983   -0.13652    0.33043
 48 O    -0.00165    0.01821    1.17183
 49 Rh    0.00950    0.01413   -0.93108
 50 Rh   -0.00589    0.00015    1.10878
 51 O    -1.23315   -0.01364   -0.63589
 52 O     1.23055   -0.01368   -0.63748
 53 O    -0.01918   -0.00619   -0.70472
 54 O     0.00624    0.02169    0.66675
 55 Rh    0.01618   -0.01704   -0.01190
 56 Rh    0.06043    0.06940    0.39741
 57 O    -1.04557   -0.00264    0.00981
 58 O     1.06268    0.00020    0.06527
 59 O     0.02857    0.09013   -0.24868
 60 O    -0.00666   -0.25442   -0.26755
 61 Rh   -0.03605    0.41608    0.04803
 62 Rh   -0.01624   -0.22389   -0.14975
 63 O     0.01038    0.05166    0.00568
 64 O    -0.04741   -0.08378    0.00823
 65 O    -0.00951   -0.02781   -0.06527
 66 O    -0.03034   -0.09698   -0.10716
 67 Rh   -0.13691    0.24806   -0.19380
 68 Rh   -0.11539   -0.09317    0.10355
 69 O     0.15913    0.25091    0.48195
 70 O    -0.06406   -0.04638    0.59626
 71 O    -0.01100   -0.04893    0.30538
 72 N    -0.09438    0.07563   -0.31049
 73 O     0.06363    0.07691    0.08053
 74 N     0.04099   -0.12993    0.14172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196384    4.535697   24.845252    ( 0.0000,  0.0000,  0.0000)
  73 O      3.306993    5.110131   23.797871    ( 0.0000,  0.0000,  0.0000)
  74 N      3.078718    4.033953   25.857063    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.476845   9.496650  32.953689
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:10  -3.53   +inf  -460.588159    2      1      
iter:   2  20:20:58  -2.85  -2.56  -464.909372    3      1      
iter:   3  20:24:48  -3.18  -1.74  -460.501133    3      1      
iter:   4  20:28:39  -3.84  -3.07  -460.487414    3      1      
iter:   5  20:32:29  -4.48  -3.58  -460.487930    3      1      
iter:   6  20:36:18  -4.96  -3.72  -460.486043    3      1      
iter:   7  20:40:04  -5.17  -3.94  -460.485549    2      1      
iter:   8  20:43:51  -5.64  -4.11  -460.485666    2      1      
iter:   9  20:47:37  -6.21  -4.34  -460.485519    2      1      
iter:  10  20:51:25  -6.43  -4.21  -460.485727    2      1      
iter:  11  20:55:11  -6.31  -4.18  -460.485551    2      1      
iter:  12  20:58:58  -6.25  -4.53  -460.485314    2      1      
iter:  13  21:02:45  -6.59  -4.38  -460.485537    2      1      
iter:  14  21:06:31  -7.11  -4.62  -460.485426    2      1      
iter:  15  21:10:17  -7.37  -4.97  -460.485424    2      1      
iter:  16  21:14:04  -7.58  -4.89  -460.485399    2      1      

Converged after 16 iterations.

Dipole moment: (-93.848897, -51.863361, 0.404467) |e|*Ang

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

Kinetic:       +106.413242
Potential:     -261.136830
External:        +0.000000
XC:            -328.117927
Entropy (-ST):   -1.816021
Local:          +23.264126
--------------------------
Free energy:   -461.393409
Extrapolated:  -460.485399

Fermi level: -6.01667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.21749    0.19592
  0   331     -6.01934    0.11259
  0   332     -5.97740    0.08957
  0   333     -5.94384    0.07235

  1   330     -6.14287    0.34638
  1   331     -6.08017    0.29050
  1   332     -6.02258    0.22878
  1   333     -6.00616    0.21056



Forces in eV/Ang:
  0 O    -0.00208   -0.02311    1.16992
  1 Rh    0.00953    0.01047   -0.94608
  2 Rh   -0.00608   -0.00069    1.10654
  3 O    -1.20557    0.00089   -0.63314
  4 O     1.20270    0.00071   -0.63463
  5 O    -0.02022   -0.03540   -0.70219
  6 O     0.00627   -0.01119    0.66615
  7 Rh    0.01337   -0.02906   -0.05294
  8 Rh    0.05752    0.04309    0.18588
  9 O    -0.99961    0.00307    0.00365
 10 O     1.01882    0.00454    0.06886
 11 O     0.02651   -0.04564   -0.29332
 12 O    -0.03620    0.01322    0.13085
 13 Rh    0.08180   -0.30295    0.14932
 14 Rh   -0.04314    0.26263   -0.04023
 15 O    -0.10621   -0.04876   -0.04716
 16 O     0.02087   -0.07606   -0.05948
 17 O    -0.01109    0.12467   -0.15105
 18 O    -0.01081   -0.00598   -0.01222
 19 Rh    0.22591   -0.17073   -0.09873
 20 Rh   -0.15526    0.06546   -0.16078
 21 O     0.10801    0.13120    0.09678
 22 O     0.04776   -0.17509    0.00865
 23 O    -0.06018    0.15960    0.07642
 24 O    -0.00142   -0.00334    1.19575
 25 Rh    0.00936   -0.00926   -0.93714
 26 Rh   -0.00665   -0.00077    1.09034
 27 O    -1.23292    0.01383   -0.63661
 28 O     1.23015    0.01404   -0.63804
 29 O    -0.01603    0.00146   -0.65393
 30 O     0.00733   -0.00120    0.75066
 31 Rh    0.02216    0.02005   -0.03089
 32 Rh    0.04621   -0.00694    0.18495
 33 O    -1.03475    0.02436   -0.02171
 34 O     1.05430    0.01692    0.03636
 35 O     0.00529    0.02071   -0.28532
 36 O     0.05806    0.14502    0.10770
 37 Rh    0.04544   -0.30864    0.20306
 38 Rh    0.01457   -0.04892   -0.15980
 39 O    -0.03940    0.08652    0.07132
 40 O    -0.02640    0.27269   -0.09761
 41 O    -0.04238   -0.08455    0.53398
 42 O     0.01006    0.14523   -0.02712
 43 Rh    0.00757   -0.19854   -0.12972
 44 Rh   -0.13378    0.31524   -2.94797
 45 O     0.25622   -0.41425    0.71905
 46 O    -0.17403   -0.09549    0.78142
 47 O     0.05945   -0.13703    0.33690
 48 O    -0.00164    0.01825    1.17094
 49 Rh    0.00953    0.01413   -0.93390
 50 Rh   -0.00589    0.00015    1.10616
 51 O    -1.23261   -0.01364   -0.63614
 52 O     1.23000   -0.01368   -0.63771
 53 O    -0.01915   -0.00611   -0.70478
 54 O     0.00659    0.02178    0.66589
 55 Rh    0.01622   -0.01700   -0.01439
 56 Rh    0.06038    0.06936    0.39519
 57 O    -1.04533   -0.00261    0.00910
 58 O     1.06244    0.00023    0.06453
 59 O     0.02841    0.09011   -0.24958
 60 O    -0.00673   -0.25420   -0.26822
 61 Rh   -0.03601    0.41642    0.04644
 62 Rh   -0.01628   -0.22375   -0.15084
 63 O     0.01015    0.05168    0.00575
 64 O    -0.04717   -0.08376    0.00803
 65 O    -0.00960   -0.02770   -0.06733
 66 O    -0.03059   -0.09689   -0.10665
 67 Rh   -0.13709    0.24802   -0.19316
 68 Rh   -0.11529   -0.09256    0.10489
 69 O     0.15876    0.25052    0.48520
 70 O    -0.06353   -0.04630    0.59941
 71 O    -0.01104   -0.04972    0.31061
 72 N    -0.11904    0.08087    0.03582
 73 O     0.06553    0.11699   -0.07473
 74 N     0.02382   -0.08777   -0.03412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.238422    1.582775   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Rh     3.238422    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   2 Rh    -0.000000    1.582775   11.295369    ( 0.0000,  0.0000,  0.0000)
   3 O      1.295369    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   4 O      5.181476    0.000000   11.295369    ( 0.0000,  0.0000,  0.0000)
   5 O      3.238422    1.582775   12.590738    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.582775   13.238422    ( 0.0000,  0.0000,  0.0000)
   7 Rh     0.000000    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
   8 Rh     3.238422    1.582775   14.533791    ( 0.0000,  0.0000,  0.0000)
   9 O      4.533791    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  10 O      1.943053    0.000000   14.533791    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.582775   15.829160    ( 0.0000,  0.0000,  0.0000)
  12 O      3.288110    1.604640   16.516417    ( 0.0000,  0.0000,  0.0000)
  13 Rh     3.295393    0.027694   17.767558    ( 0.0000,  0.0000,  0.0000)
  14 Rh     0.061732    1.582159   17.829733    ( 0.0000,  0.0000,  0.0000)
  15 O      1.315227    0.015604   17.812637    ( 0.0000,  0.0000,  0.0000)
  16 O      5.284961    0.019113   17.844794    ( 0.0000,  0.0000,  0.0000)
  17 O      3.288103    1.593963   19.028245    ( 0.0000,  0.0000,  0.0000)
  18 O      0.080894    1.595913   19.817414    ( 0.0000,  0.0000,  0.0000)
  19 Rh     0.074337    0.033555   21.094877    ( 0.0000,  0.0000,  0.0000)
  20 Rh     3.333983    1.606909   20.955777    ( 0.0000,  0.0000,  0.0000)
  21 O      4.541551    0.011498   21.143809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.107283    0.040505   21.174850    ( 0.0000,  0.0000,  0.0000)
  23 O      0.092867    1.607889   22.288788    ( 0.0000,  0.0000,  0.0000)
  24 O      3.238422    4.748325   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Rh     3.238422    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  26 Rh    -0.000000    4.748325   11.295369    ( 0.0000,  0.0000,  0.0000)
  27 O      1.295369    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  28 O      5.181476    3.165550   11.295369    ( 0.0000,  0.0000,  0.0000)
  29 O      3.238422    4.748325   12.590738    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.748325   13.238422    ( 0.0000,  0.0000,  0.0000)
  31 Rh    -0.000000    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  32 Rh     3.238422    4.748325   14.533791    ( 0.0000,  0.0000,  0.0000)
  33 O      4.533791    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  34 O      1.943053    3.165550   14.533791    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.748325   15.829160    ( 0.0000,  0.0000,  0.0000)
  36 O      3.279375    4.746942   16.529909    ( 0.0000,  0.0000,  0.0000)
  37 Rh     3.294667    3.197572   17.796279    ( 0.0000,  0.0000,  0.0000)
  38 Rh     0.056007    4.753484   17.833858    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309144    3.173004   17.795450    ( 0.0000,  0.0000,  0.0000)
  40 O      5.285204    3.157308   17.854540    ( 0.0000,  0.0000,  0.0000)
  41 O      3.308142    4.762413   19.066368    ( 0.0000,  0.0000,  0.0000)
  42 O      0.089658    4.757283   19.810497    ( 0.0000,  0.0000,  0.0000)
  43 Rh     0.087917    3.194287   21.073705    ( 0.0000,  0.0000,  0.0000)
  44 Rh     3.326854    4.760982   21.259626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.561222    3.202438   21.055039    ( 0.0000,  0.0000,  0.0000)
  46 O      2.093929    3.182668   21.046162    ( 0.0000,  0.0000,  0.0000)
  47 O      0.083513    4.783983   22.267740    ( 0.0000,  0.0000,  0.0000)
  48 O      3.238422    7.913875   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Rh     3.238422    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  50 Rh    -0.000000    7.913875   11.295369    ( 0.0000,  0.0000,  0.0000)
  51 O      1.295369    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  52 O      5.181476    6.331100   11.295369    ( 0.0000,  0.0000,  0.0000)
  53 O      3.238422    7.913875   12.590738    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.913875   13.238422    ( 0.0000,  0.0000,  0.0000)
  55 Rh    -0.000000    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  56 Rh     3.238422    7.913875   14.533791    ( 0.0000,  0.0000,  0.0000)
  57 O      4.533791    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  58 O      1.943053    6.331100   14.533791    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.913875   15.829160    ( 0.0000,  0.0000,  0.0000)
  60 O      3.286593    7.931970   16.538864    ( 0.0000,  0.0000,  0.0000)
  61 Rh     3.298734    6.317923   17.803040    ( 0.0000,  0.0000,  0.0000)
  62 Rh     0.060789    7.933088   17.837734    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305855    6.335226   17.815880    ( 0.0000,  0.0000,  0.0000)
  64 O      5.288369    6.344936   17.841228    ( 0.0000,  0.0000,  0.0000)
  65 O      3.293380    7.933774   19.018228    ( 0.0000,  0.0000,  0.0000)
  66 O      0.091025    7.952550   19.820565    ( 0.0000,  0.0000,  0.0000)
  67 Rh     0.095760    6.350495   21.072886    ( 0.0000,  0.0000,  0.0000)
  68 Rh     3.326927    7.933318   20.941355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.558402    6.344428   21.095491    ( 0.0000,  0.0000,  0.0000)
  70 O      2.089985    6.362966   21.067238    ( 0.0000,  0.0000,  0.0000)
  71 O      0.092988    7.936676   22.265032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.191661    4.537771   24.846080    ( 0.0000,  0.0000,  0.0000)
  73 O      3.304441    5.107715   23.797377    ( 0.0000,  0.0000,  0.0000)
  74 N      3.084752    4.036613   25.861096    ( 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  21:38:57  -3.51   +inf  -460.500694    3      1      
iter:   2  21:42:47  -3.58  -2.98  -461.045180    2      1      
iter:   3  21:46:35  -3.84  -2.18  -460.486309    3      1      
iter:   4  21:50:24  -4.42  -3.19  -460.486236    3      1      
iter:   5  21:54:12  -4.86  -3.95  -460.484962    3      1      
iter:   6  21:58:01  -5.22  -3.85  -460.484813    3      1      
iter:   7  22:01:48  -5.55  -4.10  -460.484861    2      1      
iter:   8  22:05:36  -5.95  -4.32  -460.484898    2      1      
iter:   9  22:09:23  -6.28  -4.10  -460.484908    2      1      
iter:  10  22:13:10  -6.14  -4.41  -460.485220    2      1      
iter:  11  22:16:57  -6.83  -4.50  -460.484897    2      1      
