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

User:   hao@node056.cluster
Date:   Wed Jan 12 12:18:26 2022
Arch:   x86_64
Pid:    64685
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

Mo-setup:
  name: Molybdenum
  id: d3ae7a3aa3388db264b1440cb8947821
  Z: 42
  valence: 14
  core: 28
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mo.RPBE.gz
  cutoffs: 1.20(comp), 2.16(filt), 1.42(core), lmax=2
  valence states:
                energy  radius
    4s(2.00)   -64.254   1.238
    5s(1.00)    -3.985   1.238
    4p(6.00)   -38.450   1.296
    5p(0.00)    -1.035   1.296
    4d(5.00)    -3.699   1.296
    *d          23.512   1.296

  Using partial waves for Mo 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: -2744429.982368

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): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 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    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

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: 40*48*188 grid
  Fine grid: 80*96*376 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 80*96*376 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: 155.30 MiB
  Calculator: 1174.19 MiB
    Density: 82.33 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.90 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.33 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 634

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.038174   24.427248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.233080   24.416755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:22:33  +0.94   +inf  -762.357903    3      1      
iter:   2  12:25:37  +0.14  -0.93  -720.520667    38     1      
iter:   3  12:28:39  +0.23  -0.99  -847.733538    36     1      
iter:   4  12:31:30  +0.01  -0.94  -658.621897    36     1      
iter:   5  12:34:32  +0.10  -1.16  -670.345625    35     1      
iter:   6  12:37:33  -0.25  -1.24  -633.377941    32     1      
iter:   7  12:40:34  -0.75  -1.37  -629.953889    36     1      
iter:   8  12:43:33  -1.29  -1.43  -632.085192    3      1      
iter:   9  12:46:34  -1.33  -1.42  -631.137215    3      1      
iter:  10  12:49:36  -1.30  -1.44  -629.602468    4      1      
iter:  11  12:52:37  -1.38  -1.54  -629.274188    37     1      
iter:  12  12:55:39  -1.68  -1.58  -629.657009    3      1      
iter:  13  12:58:40  -1.88  -1.63  -629.240233    3      1      
iter:  14  13:01:41  -1.64  -1.73  -629.906783    3      1      
iter:  15  13:04:43  -1.69  -1.86  -628.538047    4      1      
iter:  16  13:07:36  -1.95  -2.19  -628.365631    4      1      
iter:  17  13:10:31  -2.39  -2.35  -628.370378    3      1      
iter:  18  13:13:32  -2.65  -2.39  -628.324026    3      1      
iter:  19  13:16:33  -2.99  -2.49  -628.380022    3      1      
iter:  20  13:19:33  -3.53  -2.45  -628.300671    3      1      
iter:  21  13:22:33  -3.55  -2.52  -628.293126    3      1      
iter:  22  13:25:34  -3.54  -2.58  -628.310803    2      1      
iter:  23  13:28:34  -3.43  -2.65  -628.313117    3      1      
iter:  24  13:31:35  -3.72  -2.96  -628.315003    3      1      
iter:  25  13:34:37  -4.20  -3.13  -628.318758    3      1      
iter:  26  13:37:37  -4.69  -3.11  -628.317005    3      1      
iter:  27  13:40:39  -4.49  -3.19  -628.311970    2      1      
iter:  28  13:43:39  -4.48  -3.39  -628.317554    3      1      
iter:  29  13:46:26  -4.70  -3.31  -628.311459    2      1      
iter:  30  13:49:26  -4.74  -3.53  -628.311141    3      1      
iter:  31  13:52:27  -5.16  -3.59  -628.312374    2      1      
iter:  32  13:55:28  -5.39  -3.79  -628.312521    2      1      
iter:  33  13:58:29  -5.84  -3.88  -628.311965    2      1      
iter:  34  14:01:29  -6.07  -3.90  -628.312461    2      1      
iter:  35  14:04:30  -6.29  -3.99  -628.312212    2      1      
iter:  36  14:07:31  -6.45  -4.04  -628.312307    2      1      
iter:  37  14:10:33  -6.64  -4.10  -628.312368    2      1      
iter:  38  14:13:35  -6.69  -4.17  -628.312432    2      1      
iter:  39  14:16:38  -6.60  -4.21  -628.312474    2      1      
iter:  40  14:19:40  -6.66  -4.32  -628.312138    2      1      
iter:  41  14:22:41  -6.78  -4.34  -628.312573    2      1      
iter:  42  14:25:34  -7.05  -4.43  -628.312280    2      1      
iter:  43  14:28:31  -7.45  -4.62  -628.312406    2      1      

Converged after 43 iterations.

Dipole moment: (-59.243787, -43.403561, -0.360437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.242687
Potential:     -418.468818
External:        +0.000000
XC:            -434.876528
Entropy (-ST):   -1.332716
Local:          +12.456611
--------------------------
Free energy:   -628.978764
Extrapolated:  -628.312406

Fermi level: -5.20594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11260    0.06272
  0   316     -5.07884    0.04869
  0   317     -5.03244    0.03332
  0   318     -4.99363    0.02375

  1   315     -5.30824    0.32691
  1   316     -5.25857    0.27939
  1   317     -5.23620    0.25559
  1   318     -5.23034    0.24921



Forces in eV/Ang:
  0 O    -0.00000    0.00418    0.78898
  1 Mo    0.00000   -0.02128   -3.08823
  2 Mo    0.00000   -0.00148    2.37122
  3 O     2.47449    0.00093   -0.42533
  4 O    -2.47449    0.00093   -0.42533
  5 O    -0.00000    0.00767    2.34103
  6 O     0.00000   -0.00289   -3.05552
  7 Mo    0.00000   -0.19428    0.14423
  8 Mo   -0.00000    0.01209   -0.66219
  9 O     2.62026    0.01565   -0.21770
 10 O    -2.62026    0.01565   -0.21770
 11 O    -0.00000    0.00750    2.32675
 12 O     0.00000   -0.07415   -0.06141
 13 Mo    0.00000   -0.02847    0.07326
 14 Mo   -0.00000    0.01049    0.01378
 15 O     0.00465   -0.01292    0.02096
 16 O    -0.00465   -0.01292    0.02096
 17 O    -0.00000    0.32122   -0.75087
 18 O     0.00000   -0.02514    0.06449
 19 Mo   -0.00000    0.04438    0.13777
 20 Mo    0.00000   -1.57667   -0.29670
 21 O    -0.20083    0.01792    0.09545
 22 O     0.20083    0.01792    0.09545
 23 O    -0.00000    0.03050   -0.24047
 24 O     0.00000   -0.00405    0.79004
 25 Mo    0.00000   -0.00528   -3.09831
 26 Mo    0.00000   -0.00196    2.36258
 27 O     2.47240   -0.00066   -0.42688
 28 O    -2.47240   -0.00066   -0.42688
 29 O    -0.00000    0.00582    2.33364
 30 O     0.00000   -0.00713   -3.02357
 31 Mo   -0.00000    0.20921    0.14027
 32 Mo    0.00000   -0.02664   -0.51575
 33 O     2.60878   -0.01697   -0.22314
 34 O    -2.60878   -0.01697   -0.22314
 35 O    -0.00000    0.06379    2.32111
 36 O    -0.00000    0.07892   -0.06542
 37 Mo   -0.00000    0.04135    0.26500
 38 Mo    0.00000    0.00211    0.01290
 39 O     0.04290    0.01524    0.01237
 40 O    -0.04290    0.01524    0.01237
 41 O     0.00000   -0.31734   -1.05618
 42 O    -0.00000    0.03102   -0.02984
 43 Mo    0.00000   -0.10013    0.11280
 44 Mo   -0.00000    0.68745    2.24069
 45 O     0.61143   -0.14024   -1.59764
 46 O    -0.61143   -0.14024   -1.59764
 47 O    -0.00000    0.10263   -0.17690
 48 O    -0.00000    0.00261    0.77590
 49 Mo   -0.00000    0.01830   -3.08676
 50 Mo   -0.00000    0.00174    2.36190
 51 O     2.46436    0.00094   -0.42673
 52 O    -2.46436    0.00094   -0.42673
 53 O     0.00000   -0.00393    2.35103
 54 O    -0.00000    0.00819   -3.02851
 55 Mo   -0.00000    0.00294    0.38108
 56 Mo   -0.00000    0.01339   -0.55998
 57 O     2.60989    0.00768   -0.24557
 58 O    -2.60989    0.00768   -0.24557
 59 O     0.00000   -0.06078    2.31481
 60 O     0.00000    0.00211   -0.02844
 61 Mo    0.00000   -0.09643    0.11845
 62 Mo    0.00000   -0.02544    0.02747
 63 O     0.01583   -0.01817    0.00009
 64 O    -0.01583   -0.01817    0.00009
 65 O    -0.00000    0.06006   -0.02194
 66 O    -0.00000    0.01179   -0.05184
 67 Mo    0.00000   -0.06323    0.34030
 68 Mo   -0.00000    0.11822    0.23739
 69 O     0.02782    0.22129   -0.25048
 70 O    -0.02782    0.22129   -0.25048
 71 O     0.00000   -0.12178   -0.18250
 72 N    -0.00000    3.87583    1.31800
 73 N     0.00000   -3.29798    1.55553

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.037422   24.425687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.230018   24.413340    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:26  -4.08   +inf  -628.328420    3      1      
iter:   2  14:40:26  -3.29  -2.92  -628.967703    3      1      
iter:   3  14:43:25  -3.44  -2.20  -628.326494    3      1      
iter:   4  14:46:26  -4.13  -2.88  -628.315961    3      1      
iter:   5  14:49:27  -4.86  -3.27  -628.312550    3      1      
iter:   6  14:52:28  -5.13  -3.97  -628.311871    3      1      
iter:   7  14:55:28  -5.41  -4.13  -628.312265    2      1      
iter:   8  14:58:16  -5.76  -4.42  -628.312605    1      1      
iter:   9  15:01:16  -5.99  -4.16  -628.312125    2      1      
iter:  10  15:04:15  -6.14  -4.60  -628.311952    2      1      
iter:  11  15:07:15  -6.48  -4.80  -628.312242    2      1      
iter:  12  15:10:16  -6.61  -4.48  -628.312044    2      1      
iter:  13  15:13:18  -6.97  -4.83  -628.311937    2      1      
iter:  14  15:16:18  -7.24  -4.95  -628.312003    2      1      
iter:  15  15:19:08  -7.55  -5.18  -628.311979    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243778, -43.404464, -0.357306) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.817466
Potential:     -418.922520
External:        +0.000000
XC:            -434.994120
Entropy (-ST):   -1.332699
Local:          +12.453545
--------------------------
Free energy:   -628.978328
Extrapolated:  -628.311979

Fermi level: -5.20304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10969    0.06271
  0   316     -5.07611    0.04875
  0   317     -5.02931    0.03326
  0   318     -4.99080    0.02376

  1   315     -5.30542    0.32698
  1   316     -5.25519    0.27888
  1   317     -5.23340    0.25569
  1   318     -5.22725    0.24899



Forces in eV/Ang:
  0 O    -0.00000    0.00420    0.78684
  1 Mo    0.00000   -0.02109   -3.08694
  2 Mo    0.00000   -0.00149    2.36933
  3 O     2.47580    0.00094   -0.42568
  4 O    -2.47580    0.00094   -0.42568
  5 O    -0.00000    0.00771    2.34237
  6 O     0.00000   -0.00290   -3.05680
  7 Mo    0.00000   -0.19414    0.14430
  8 Mo   -0.00000    0.01202   -0.66252
  9 O     2.62136    0.01569   -0.21765
 10 O    -2.62136    0.01569   -0.21765
 11 O    -0.00000    0.00747    2.32741
 12 O     0.00000   -0.07422   -0.06127
 13 Mo    0.00000   -0.02951    0.07235
 14 Mo   -0.00000    0.01045    0.01394
 15 O     0.00448   -0.01333    0.02077
 16 O    -0.00448   -0.01333    0.02077
 17 O    -0.00000    0.31922   -0.75479
 18 O     0.00000   -0.02526    0.06269
 19 Mo   -0.00000    0.04046    0.13671
 20 Mo    0.00000   -1.59647   -0.33118
 21 O    -0.19943    0.01751    0.09819
 22 O     0.19943    0.01751    0.09819
 23 O    -0.00000    0.03154   -0.23573
 24 O     0.00000   -0.00401    0.78807
 25 Mo    0.00000   -0.00560   -3.09704
 26 Mo    0.00000   -0.00196    2.36072
 27 O     2.47372   -0.00066   -0.42721
 28 O    -2.47372   -0.00066   -0.42721
 29 O    -0.00000    0.00588    2.33474
 30 O     0.00000   -0.00717   -3.02494
 31 Mo   -0.00000    0.20905    0.14030
 32 Mo    0.00000   -0.02668   -0.51576
 33 O     2.60984   -0.01702   -0.22306
 34 O    -2.60984   -0.01702   -0.22306
 35 O    -0.00000    0.06375    2.32217
 36 O    -0.00000    0.07851   -0.06554
 37 Mo   -0.00000    0.04178    0.26656
 38 Mo    0.00000    0.00152    0.01271
 39 O     0.04277    0.01563    0.01217
 40 O    -0.04277    0.01563    0.01217
 41 O     0.00000   -0.31570   -1.05631
 42 O    -0.00000    0.03104   -0.02954
 43 Mo    0.00000   -0.09846    0.11172
 44 Mo   -0.00000    0.68838    2.23339
 45 O     0.62248   -0.14026   -1.60402
 46 O    -0.62248   -0.14026   -1.60402
 47 O    -0.00000    0.10169   -0.17346
 48 O    -0.00000    0.00256    0.77388
 49 Mo   -0.00000    0.01842   -3.08558
 50 Mo   -0.00000    0.00173    2.36005
 51 O     2.46568    0.00095   -0.42707
 52 O    -2.46568    0.00095   -0.42707
 53 O     0.00000   -0.00404    2.35214
 54 O    -0.00000    0.00826   -3.02988
 55 Mo   -0.00000    0.00296    0.38101
 56 Mo   -0.00000    0.01351   -0.55989
 57 O     2.61079    0.00768   -0.24551
 58 O    -2.61079    0.00768   -0.24551
 59 O     0.00000   -0.06073    2.31575
 60 O     0.00000    0.00279   -0.02898
 61 Mo    0.00000   -0.09725    0.11923
 62 Mo    0.00000   -0.02475    0.02775
 63 O     0.01620   -0.01820   -0.00033
 64 O    -0.01620   -0.01820   -0.00033
 65 O    -0.00000    0.06098   -0.02307
 66 O    -0.00000    0.01200   -0.05181
 67 Mo    0.00000   -0.06246    0.33968
 68 Mo   -0.00000    0.12294    0.23945
 69 O     0.02909    0.22281   -0.24852
 70 O    -0.02909    0.22281   -0.24852
 71 O     0.00000   -0.12126   -0.17944
 72 N    -0.00000    3.72406    1.37126
 73 N     0.00000   -3.11930    1.57082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.036913   24.425816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.229238   24.412547    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:11  -5.37   +inf  -628.314172    2      1      
iter:   2  15:48:11  -4.71  -3.65  -628.324199    3      1      
iter:   3  15:51:12  -4.96  -2.90  -628.310873    3      1      
iter:   4  15:54:12  -5.53  -4.07  -628.311182    2      1      
iter:   5  15:57:13  -5.83  -4.21  -628.311505    2      1      
iter:   6  16:00:15  -6.30  -5.04  -628.311495    2      1      
iter:   7  16:03:17  -6.60  -5.22  -628.311558    2      1      
iter:   8  16:06:18  -7.10  -4.94  -628.311461    2      1      
iter:   9  16:09:19  -7.36  -5.41  -628.311472    2      1      
iter:  10  16:12:20  -7.66  -5.50  -628.311471    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243751, -43.404484, -0.356686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.861069
Potential:     -418.956504
External:        +0.000000
XC:            -435.004896
Entropy (-ST):   -1.332658
Local:          +12.455189
--------------------------
Free energy:   -628.977800
Extrapolated:  -628.311471

Fermi level: -5.20236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10899    0.06270
  0   316     -5.07536    0.04872
  0   317     -5.02857    0.03324
  0   318     -4.99009    0.02376

  1   315     -5.30466    0.32692
  1   316     -5.25438    0.27875
  1   317     -5.23273    0.25571
  1   318     -5.22656    0.24899



Forces in eV/Ang:
  0 O    -0.00000    0.00420    0.78714
  1 Mo    0.00000   -0.02101   -3.08696
  2 Mo    0.00000   -0.00148    2.36943
  3 O     2.47574    0.00094   -0.42582
  4 O    -2.47574    0.00094   -0.42582
  5 O    -0.00000    0.00770    2.34217
  6 O     0.00000   -0.00289   -3.05681
  7 Mo    0.00000   -0.19409    0.14441
  8 Mo   -0.00000    0.01198   -0.66244
  9 O     2.62119    0.01571   -0.21775
 10 O    -2.62119    0.01571   -0.21775
 11 O    -0.00000    0.00749    2.32713
 12 O     0.00000   -0.07424   -0.06154
 13 Mo    0.00000   -0.02985    0.07135
 14 Mo   -0.00000    0.01048    0.01329
 15 O     0.00449   -0.01331    0.02052
 16 O    -0.00449   -0.01331    0.02052
 17 O    -0.00000    0.31888   -0.75627
 18 O     0.00000   -0.02528    0.06281
 19 Mo   -0.00000    0.04001    0.13624
 20 Mo    0.00000   -1.59606   -0.33393
 21 O    -0.19915    0.01806    0.09784
 22 O     0.19915    0.01806    0.09784
 23 O    -0.00000    0.03179   -0.23518
 24 O     0.00000   -0.00400    0.78845
 25 Mo    0.00000   -0.00572   -3.09710
 26 Mo    0.00000   -0.00197    2.36080
 27 O     2.47365   -0.00066   -0.42735
 28 O    -2.47365   -0.00066   -0.42735
 29 O    -0.00000    0.00592    2.33452
 30 O     0.00000   -0.00712   -3.02498
 31 Mo   -0.00000    0.20901    0.14045
 32 Mo    0.00000   -0.02672   -0.51558
 33 O     2.60966   -0.01704   -0.22316
 34 O    -2.60966   -0.01704   -0.22316
 35 O    -0.00000    0.06375    2.32186
 36 O    -0.00000    0.07825   -0.06559
 37 Mo   -0.00000    0.04212    0.26593
 38 Mo    0.00000    0.00141    0.01203
 39 O     0.04293    0.01564    0.01191
 40 O    -0.04293    0.01564    0.01191
 41 O     0.00000   -0.31595   -1.05716
 42 O    -0.00000    0.03062   -0.02948
 43 Mo    0.00000   -0.09837    0.11191
 44 Mo   -0.00000    0.68494    2.23479
 45 O     0.62357   -0.14102   -1.60369
 46 O    -0.62357   -0.14102   -1.60369
 47 O    -0.00000    0.10150   -0.17294
 48 O    -0.00000    0.00255    0.77424
 49 Mo   -0.00000    0.01845   -3.08564
 50 Mo   -0.00000    0.00173    2.36015
 51 O     2.46561    0.00095   -0.42721
 52 O    -2.46561    0.00095   -0.42721
 53 O     0.00000   -0.00406    2.35194
 54 O    -0.00000    0.00822   -3.02992
 55 Mo   -0.00000    0.00294    0.38112
 56 Mo   -0.00000    0.01359   -0.55964
 57 O     2.61057    0.00768   -0.24561
 58 O    -2.61057    0.00768   -0.24561
 59 O     0.00000   -0.06075    2.31547
 60 O     0.00000    0.00308   -0.02921
 61 Mo    0.00000   -0.09779    0.11922
 62 Mo    0.00000   -0.02464    0.02704
 63 O     0.01628   -0.01828   -0.00058
 64 O    -0.01628   -0.01828   -0.00058
 65 O    -0.00000    0.06151   -0.02304
 66 O    -0.00000    0.01235   -0.05191
 67 Mo    0.00000   -0.06275    0.33889
 68 Mo   -0.00000    0.12458    0.23928
 69 O     0.02983    0.22315   -0.24899
 70 O    -0.02983    0.22315   -0.24899
 71 O     0.00000   -0.12088   -0.17948
 72 N    -0.00000    3.70921    1.36116
 73 N     0.00000   -3.09527    1.56164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.035442   24.426500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.227270   24.410614    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:45  -4.56   +inf  -628.310387    3      1      
iter:   2  16:48:48  -4.33  -3.44  -628.364567    3      1      
iter:   3  16:51:50  -4.48  -2.78  -628.309644    3      1      
iter:   4  16:54:51  -5.03  -3.25  -628.309300    3      1      
iter:   5  16:57:51  -5.64  -3.75  -628.310074    3      1      
iter:   6  17:00:51  -5.93  -4.65  -628.309959    2      1      
iter:   7  17:03:51  -6.29  -4.82  -628.310141    2      1      
iter:   8  17:06:44  -6.66  -4.56  -628.309923    2      1      
iter:   9  17:09:31  -6.93  -5.08  -628.309897    2      1      
iter:  10  17:12:18  -7.21  -4.97  -628.309982    2      1      
iter:  11  17:15:24  -7.47  -5.10  -628.309914    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243730, -43.404306, -0.355914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.942510
Potential:     -419.018783
External:        +0.000000
XC:            -435.022429
Entropy (-ST):   -1.332772
Local:          +12.455174
--------------------------
Free energy:   -628.976300
Extrapolated:  -628.309914

Fermi level: -5.20163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10838    0.06276
  0   316     -5.07471    0.04876
  0   317     -5.02769    0.03320
  0   318     -4.98942    0.02377

  1   315     -5.30410    0.32706
  1   316     -5.25313    0.27821
  1   317     -5.23205    0.25576
  1   318     -5.22568    0.24882



Forces in eV/Ang:
  0 O    -0.00000    0.00423    0.78681
  1 Mo    0.00000   -0.02078   -3.08701
  2 Mo    0.00000   -0.00149    2.36906
  3 O     2.47579    0.00095   -0.42588
  4 O    -2.47579    0.00095   -0.42588
  5 O    -0.00000    0.00777    2.34237
  6 O     0.00000   -0.00289   -3.05705
  7 Mo    0.00000   -0.19405    0.14436
  8 Mo   -0.00000    0.01184   -0.66250
  9 O     2.62167    0.01572   -0.21750
 10 O    -2.62167    0.01572   -0.21750
 11 O    -0.00000    0.00747    2.32765
 12 O     0.00000   -0.07413   -0.06050
 13 Mo    0.00000   -0.03090    0.07081
 14 Mo   -0.00000    0.01048    0.01427
 15 O     0.00442   -0.01346    0.02105
 16 O    -0.00442   -0.01346    0.02105
 17 O    -0.00000    0.31610   -0.75553
 18 O     0.00000   -0.02547    0.06314
 19 Mo   -0.00000    0.03999    0.13527
 20 Mo    0.00000   -1.59874   -0.34353
 21 O    -0.19998    0.01929    0.09941
 22 O     0.19998    0.01929    0.09941
 23 O    -0.00000    0.03259   -0.23486
 24 O     0.00000   -0.00396    0.78832
 25 Mo    0.00000   -0.00610   -3.09719
 26 Mo    0.00000   -0.00198    2.36047
 27 O     2.47371   -0.00067   -0.42741
 28 O    -2.47371   -0.00067   -0.42741
 29 O    -0.00000    0.00601    2.33443
 30 O     0.00000   -0.00709   -3.02532
 31 Mo   -0.00000    0.20893    0.14042
 32 Mo    0.00000   -0.02674   -0.51517
 33 O     2.61007   -0.01707   -0.22287
 34 O    -2.61007   -0.01707   -0.22287
 35 O    -0.00000    0.06371    2.32252
 36 O    -0.00000    0.07758   -0.06486
 37 Mo   -0.00000    0.04292    0.26652
 38 Mo    0.00000    0.00136    0.01286
 39 O     0.04289    0.01576    0.01233
 40 O    -0.04289    0.01576    0.01233
 41 O     0.00000   -0.31499   -1.05570
 42 O    -0.00000    0.03099   -0.02923
 43 Mo    0.00000   -0.10032    0.11191
 44 Mo   -0.00000    0.67912    2.23585
 45 O     0.62833   -0.14337   -1.60499
 46 O    -0.62833   -0.14337   -1.60499
 47 O    -0.00000    0.10263   -0.17219
 48 O    -0.00000    0.00250    0.77403
 49 Mo   -0.00000    0.01857   -3.08578
 50 Mo   -0.00000    0.00173    2.35985
 51 O     2.46568    0.00095   -0.42726
 52 O    -2.46568    0.00095   -0.42726
 53 O     0.00000   -0.00421    2.35198
 54 O    -0.00000    0.00824   -3.03023
 55 Mo   -0.00000    0.00296    0.38100
 56 Mo   -0.00000    0.01376   -0.55933
 57 O     2.61081    0.00770   -0.24532
 58 O    -2.61081    0.00770   -0.24532
 59 O     0.00000   -0.06071    2.31604
 60 O     0.00000    0.00365   -0.02866
 61 Mo    0.00000   -0.09904    0.12104
 62 Mo    0.00000   -0.02447    0.02789
 63 O     0.01643   -0.01832   -0.00032
 64 O    -0.01643   -0.01832   -0.00032
 65 O    -0.00000    0.06319   -0.02279
 66 O    -0.00000    0.01230   -0.05161
 67 Mo    0.00000   -0.06303    0.33842
 68 Mo   -0.00000    0.12936    0.23943
 69 O     0.03031    0.22411   -0.24833
 70 O    -0.03031    0.22411   -0.24833
 71 O     0.00000   -0.12158   -0.17905
 72 N    -0.00000    3.66968    1.36131
 73 N     0.00000   -3.03147    1.59518

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.031512   24.428834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.223067   24.407210    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:56  -3.92   +inf  -628.315206    3      1      
iter:   2  17:33:06  -3.87  -3.23  -628.434087    3      1      
iter:   3  17:36:15  -4.21  -2.49  -628.305636    3      1      
iter:   4  17:39:23  -4.76  -3.67  -628.304915    3      1      
iter:   5  17:42:30  -4.89  -3.85  -628.305821    2      1      
iter:   6  17:45:37  -5.21  -4.33  -628.305770    2      1      
iter:   7  17:48:41  -5.67  -4.56  -628.305862    2      1      
iter:   8  17:51:46  -6.21  -4.47  -628.305506    2      1      
iter:   9  17:54:51  -6.43  -4.54  -628.305566    2      1      
iter:  10  17:57:57  -6.56  -4.70  -628.305782    2      1      
iter:  11  18:01:03  -6.77  -4.46  -628.305651    2      1      
iter:  12  18:04:10  -7.21  -5.08  -628.305638    2      1      
iter:  13  18:07:15  -7.34  -5.17  -628.305755    2      1      
iter:  14  18:10:20  -7.84  -4.92  -628.305660    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243650, -43.403627, -0.354385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.996805
Potential:     -419.059776
External:        +0.000000
XC:            -435.031696
Entropy (-ST):   -1.332911
Local:          +12.455461
--------------------------
Free energy:   -628.972115
Extrapolated:  -628.305660

Fermi level: -5.20018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10699    0.06279
  0   316     -5.07317    0.04872
  0   317     -5.02593    0.03311
  0   318     -4.98795    0.02377

  1   315     -5.30253    0.32696
  1   316     -5.25073    0.27723
  1   317     -5.23069    0.25587
  1   318     -5.22408    0.24865



Forces in eV/Ang:
  0 O    -0.00000    0.00428    0.78663
  1 Mo    0.00000   -0.02026   -3.08682
  2 Mo    0.00000   -0.00148    2.36903
  3 O     2.47570    0.00096   -0.42583
  4 O    -2.47570    0.00096   -0.42583
  5 O    -0.00000    0.00785    2.34292
  6 O     0.00000   -0.00284   -3.05671
  7 Mo    0.00000   -0.19401    0.14472
  8 Mo   -0.00000    0.01156   -0.66326
  9 O     2.62178    0.01579   -0.21740
 10 O    -2.62178    0.01579   -0.21740
 11 O    -0.00000    0.00746    2.32711
 12 O     0.00000   -0.07435   -0.06024
 13 Mo    0.00000   -0.03289    0.06796
 14 Mo   -0.00000    0.01039    0.01427
 15 O     0.00412   -0.01363    0.02155
 16 O    -0.00412   -0.01363    0.02155
 17 O    -0.00000    0.31146   -0.75728
 18 O     0.00000   -0.02588    0.06300
 19 Mo   -0.00000    0.03961    0.13285
 20 Mo    0.00000   -1.59845   -0.35963
 21 O    -0.20049    0.02189    0.09975
 22 O     0.20049    0.02189    0.09975
 23 O    -0.00000    0.03396   -0.23412
 24 O     0.00000   -0.00387    0.78863
 25 Mo    0.00000   -0.00691   -3.09704
 26 Mo    0.00000   -0.00201    2.36052
 27 O     2.47364   -0.00067   -0.42733
 28 O    -2.47364   -0.00067   -0.42733
 29 O    -0.00000    0.00625    2.33446
 30 O     0.00000   -0.00704   -3.02516
 31 Mo   -0.00000    0.20889    0.14079
 32 Mo    0.00000   -0.02689   -0.51506
 33 O     2.60996   -0.01713   -0.22270
 34 O    -2.60996   -0.01713   -0.22270
 35 O    -0.00000    0.06368    2.32205
 36 O    -0.00000    0.07632   -0.06510
 37 Mo   -0.00000    0.04433    0.26503
 38 Mo    0.00000    0.00123    0.01235
 39 O     0.04272    0.01584    0.01268
 40 O    -0.04272    0.01584    0.01268
 41 O     0.00000   -0.31485   -1.05478
 42 O    -0.00000    0.03148   -0.02906
 43 Mo    0.00000   -0.10373    0.11163
 44 Mo   -0.00000    0.66393    2.24104
 45 O     0.63702   -0.14848   -1.60671
 46 O    -0.63702   -0.14848   -1.60671
 47 O    -0.00000    0.10451   -0.17099
 48 O    -0.00000    0.00239    0.77419
 49 Mo   -0.00000    0.01881   -3.08580
 50 Mo   -0.00000    0.00173    2.35992
 51 O     2.46562    0.00097   -0.42718
 52 O    -2.46562    0.00097   -0.42718
 53 O     0.00000   -0.00449    2.35222
 54 O    -0.00000    0.00825   -3.03006
 55 Mo   -0.00000    0.00294    0.38134
 56 Mo   -0.00000    0.01417   -0.55920
 57 O     2.61038    0.00770   -0.24517
 58 O    -2.61038    0.00770   -0.24517
 59 O     0.00000   -0.06070    2.31553
 60 O     0.00000    0.00505   -0.02883
 61 Mo    0.00000   -0.10172    0.12412
 62 Mo    0.00000   -0.02396    0.02729
 63 O     0.01677   -0.01844   -0.00023
 64 O    -0.01677   -0.01844   -0.00023
 65 O    -0.00000    0.06673   -0.02377
 66 O    -0.00000    0.01216   -0.05116
 67 Mo    0.00000   -0.06420    0.33589
 68 Mo   -0.00000    0.13894    0.23787
 69 O     0.03229    0.22569   -0.24866
 70 O    -0.03229    0.22569   -0.24866
 71 O     0.00000   -0.12181   -0.17796
 72 N    -0.00000    3.65064    1.30143
 73 N     0.00000   -2.96152    1.65299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.027797   24.431065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.220085   24.406012    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:26:36  -4.17   +inf  -628.306908    3      1      
iter:   2  18:29:41  -4.24  -3.43  -628.345817    3      1      
iter:   3  18:32:47  -4.43  -2.70  -628.306911    3      1      
iter:   4  18:35:52  -5.02  -3.42  -628.303074    3      1      
iter:   5  18:38:58  -5.47  -3.78  -628.301151    3      1      
iter:   6  18:42:02  -5.53  -4.09  -628.301310    2      1      
iter:   7  18:45:07  -6.04  -4.34  -628.301207    2      1      
iter:   8  18:48:12  -6.29  -4.21  -628.301642    2      1      
iter:   9  18:51:17  -6.59  -4.86  -628.301608    2      1      
iter:  10  18:54:22  -6.97  -4.79  -628.301657    2      1      
iter:  11  18:57:27  -6.95  -4.62  -628.301652    2      1      
iter:  12  19:00:32  -7.26  -4.99  -628.301624    2      1      
iter:  13  19:03:38  -7.62  -5.24  -628.301617    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243593, -43.402684, -0.354562) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.873900
Potential:     -418.960744
External:        +0.000000
XC:            -435.004414
Entropy (-ST):   -1.333077
Local:          +12.456181
--------------------------
Free energy:   -628.968155
Extrapolated:  -628.301617

Fermi level: -5.20045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10735    0.06283
  0   316     -5.07338    0.04870
  0   317     -5.02602    0.03306
  0   318     -4.98820    0.02376

  1   315     -5.30277    0.32693
  1   316     -5.25035    0.27655
  1   317     -5.23102    0.25593
  1   318     -5.22424    0.24853



Forces in eV/Ang:
  0 O    -0.00000    0.00430    0.78650
  1 Mo    0.00000   -0.01991   -3.08703
  2 Mo    0.00000   -0.00147    2.36902
  3 O     2.47551    0.00097   -0.42587
  4 O    -2.47551    0.00097   -0.42587
  5 O    -0.00000    0.00788    2.34318
  6 O     0.00000   -0.00283   -3.05659
  7 Mo    0.00000   -0.19398    0.14443
  8 Mo   -0.00000    0.01138   -0.66408
  9 O     2.62207    0.01583   -0.21776
 10 O    -2.62207    0.01583   -0.21776
 11 O    -0.00000    0.00746    2.32718
 12 O     0.00000   -0.07437   -0.05980
 13 Mo    0.00000   -0.03386    0.06563
 14 Mo   -0.00000    0.01041    0.01434
 15 O     0.00404   -0.01378    0.02147
 16 O    -0.00404   -0.01378    0.02147
 17 O    -0.00000    0.30786   -0.75843
 18 O     0.00000   -0.02612    0.06296
 19 Mo   -0.00000    0.03966    0.13201
 20 Mo    0.00000   -1.59025   -0.36375
 21 O    -0.20124    0.02370    0.09988
 22 O     0.20124    0.02370    0.09988
 23 O    -0.00000    0.03440   -0.23460
 24 O     0.00000   -0.00381    0.78877
 25 Mo    0.00000   -0.00745   -3.09728
 26 Mo    0.00000   -0.00204    2.36055
 27 O     2.47346   -0.00068   -0.42735
 28 O    -2.47346   -0.00068   -0.42735
 29 O    -0.00000    0.00638    2.33439
 30 O     0.00000   -0.00702   -3.02520
 31 Mo   -0.00000    0.20883    0.14052
 32 Mo    0.00000   -0.02694   -0.51529
 33 O     2.61008   -0.01718   -0.22300
 34 O    -2.61008   -0.01718   -0.22300
 35 O    -0.00000    0.06363    2.32243
 36 O    -0.00000    0.07537   -0.06467
 37 Mo   -0.00000    0.04508    0.26287
 38 Mo    0.00000    0.00115    0.01199
 39 O     0.04268    0.01600    0.01245
 40 O    -0.04268    0.01600    0.01245
 41 O     0.00000   -0.31476   -1.05199
 42 O    -0.00000    0.03181   -0.02912
 43 Mo    0.00000   -0.10634    0.11254
 44 Mo   -0.00000    0.64785    2.25372
 45 O     0.64106   -0.15061   -1.60593
 46 O    -0.64106   -0.15061   -1.60593
 47 O    -0.00000    0.10620   -0.17080
 48 O    -0.00000    0.00232    0.77425
 49 Mo   -0.00000    0.01896   -3.08616
 50 Mo   -0.00000    0.00174    2.35997
 51 O     2.46545    0.00097   -0.42719
 52 O    -2.46545    0.00097   -0.42719
 53 O     0.00000   -0.00462    2.35223
 54 O    -0.00000    0.00828   -3.03005
 55 Mo   -0.00000    0.00294    0.38105
 56 Mo   -0.00000    0.01439   -0.55961
 57 O     2.61033    0.00772   -0.24547
 58 O    -2.61033    0.00772   -0.24547
 59 O     0.00000   -0.06070    2.31583
 60 O     0.00000    0.00592   -0.02862
 61 Mo    0.00000   -0.10373    0.12578
 62 Mo    0.00000   -0.02370    0.02669
 63 O     0.01696   -0.01861   -0.00056
 64 O    -0.01696   -0.01861   -0.00056
 65 O    -0.00000    0.06854   -0.02391
 66 O    -0.00000    0.01206   -0.05054
 67 Mo    0.00000   -0.06498    0.33500
 68 Mo   -0.00000    0.14436    0.23658
 69 O     0.03357    0.22658   -0.24987
 70 O    -0.03357    0.22658   -0.24987
 71 O     0.00000   -0.12198   -0.17755
 72 N    -0.00000    3.71889    1.24360
 73 N     0.00000   -3.00046    1.66258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.022349   24.432912    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.215805   24.405535    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:48  -3.98   +inf  -628.297540    3      1      
iter:   2  19:17:53  -4.57  -3.63  -628.298929    3      1      
iter:   3  19:20:57  -4.67  -3.15  -628.311292    3      1      
iter:   4  19:24:02  -5.16  -3.11  -628.297349    2      1      
iter:   5  19:27:08  -5.28  -3.67  -628.295026    3      1      
iter:   6  19:30:13  -5.41  -4.10  -628.295234    2      1      
iter:   7  19:33:18  -5.82  -4.33  -628.294981    2      1      
iter:   8  19:36:23  -6.17  -4.10  -628.295520    2      1      
iter:   9  19:39:27  -6.53  -4.75  -628.295526    2      1      
iter:  10  19:42:32  -6.81  -4.73  -628.295377    2      1      
iter:  11  19:45:39  -6.80  -4.50  -628.295540    2      1      
iter:  12  19:48:45  -7.21  -4.83  -628.295510    2      1      
iter:  13  19:51:50  -7.42  -5.03  -628.295524    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243530, -43.401289, -0.355326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.717304
Potential:     -418.835736
External:        +0.000000
XC:            -434.967165
Entropy (-ST):   -1.333275
Local:          +12.456711
--------------------------
Free energy:   -628.962161
Extrapolated:  -628.295524

Fermi level: -5.20129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10831    0.06288
  0   316     -5.07408    0.04864
  0   317     -5.02672    0.03302
  0   318     -4.98900    0.02375

  1   315     -5.30356    0.32689
  1   316     -5.25054    0.27586
  1   317     -5.23191    0.25598
  1   318     -5.22496    0.24840



Forces in eV/Ang:
  0 O    -0.00000    0.00433    0.78648
  1 Mo    0.00000   -0.01953   -3.08728
  2 Mo    0.00000   -0.00147    2.36887
  3 O     2.47512    0.00098   -0.42595
  4 O    -2.47512    0.00098   -0.42595
  5 O    -0.00000    0.00793    2.34312
  6 O     0.00000   -0.00280   -3.05679
  7 Mo    0.00000   -0.19393    0.14395
  8 Mo   -0.00000    0.01117   -0.66481
  9 O     2.62234    0.01585   -0.21806
 10 O    -2.62234    0.01585   -0.21806
 11 O    -0.00000    0.00743    2.32703
 12 O     0.00000   -0.07425   -0.05951
 13 Mo    0.00000   -0.03449    0.06334
 14 Mo   -0.00000    0.01040    0.01425
 15 O     0.00397   -0.01399    0.02132
 16 O    -0.00397   -0.01399    0.02132
 17 O    -0.00000    0.30467   -0.76256
 18 O     0.00000   -0.02636    0.06325
 19 Mo   -0.00000    0.03955    0.13144
 20 Mo    0.00000   -1.58674   -0.37308
 21 O    -0.20178    0.02474    0.09937
 22 O     0.20178    0.02474    0.09937
 23 O    -0.00000    0.03484   -0.23518
 24 O     0.00000   -0.00376    0.78909
 25 Mo    0.00000   -0.00803   -3.09757
 26 Mo    0.00000   -0.00207    2.36044
 27 O     2.47309   -0.00069   -0.42741
 28 O    -2.47309   -0.00069   -0.42741
 29 O    -0.00000    0.00653    2.33402
 30 O     0.00000   -0.00697   -3.02557
 31 Mo   -0.00000    0.20876    0.14003
 32 Mo    0.00000   -0.02699   -0.51547
 33 O     2.61020   -0.01719   -0.22323
 34 O    -2.61020   -0.01719   -0.22323
 35 O    -0.00000    0.06360    2.32249
 36 O    -0.00000    0.07436   -0.06447
 37 Mo   -0.00000    0.04516    0.26013
 38 Mo    0.00000    0.00103    0.01140
 39 O     0.04265    0.01623    0.01220
 40 O    -0.04265    0.01623    0.01220
 41 O     0.00000   -0.31428   -1.04643
 42 O    -0.00000    0.03221   -0.02907
 43 Mo    0.00000   -0.10855    0.11363
 44 Mo   -0.00000    0.62791    2.26903
 45 O     0.64512   -0.15118   -1.60462
 46 O    -0.64512   -0.15118   -1.60462
 47 O    -0.00000    0.10812   -0.17089
 48 O    -0.00000    0.00226    0.77447
 49 Mo   -0.00000    0.01911   -3.08658
 50 Mo   -0.00000    0.00175    2.35990
 51 O     2.46508    0.00098   -0.42724
 52 O    -2.46508    0.00098   -0.42724
 53 O     0.00000   -0.00477    2.35196
 54 O    -0.00000    0.00829   -3.03037
 55 Mo   -0.00000    0.00294    0.38053
 56 Mo   -0.00000    0.01460   -0.55995
 57 O     2.61028    0.00774   -0.24569
 58 O    -2.61028    0.00774   -0.24569
 59 O     0.00000   -0.06070    2.31589
 60 O     0.00000    0.00676   -0.02849
 61 Mo    0.00000   -0.10548    0.12708
 62 Mo    0.00000   -0.02332    0.02573
 63 O     0.01724   -0.01879   -0.00079
 64 O    -0.01724   -0.01879   -0.00079
 65 O    -0.00000    0.07025   -0.02428
 66 O    -0.00000    0.01186   -0.04960
 67 Mo    0.00000   -0.06631    0.33462
 68 Mo   -0.00000    0.15013    0.23595
 69 O     0.03419    0.22647   -0.24992
 70 O    -0.03419    0.22647   -0.24992
 71 O     0.00000   -0.12228   -0.17725
 72 N    -0.00000    3.81146    1.23847
 73 N     0.00000   -3.08066    1.67826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.999906   24.439813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.197635   24.403364    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:24  -2.77   +inf  -628.292219    3      1      
iter:   2  20:05:31  -3.38  -3.04  -628.401032    4      1      
iter:   3  20:08:35  -3.57  -2.50  -628.395361    3      1      
iter:   4  20:11:40  -4.10  -2.59  -628.281559    3      1      
iter:   5  20:14:46  -4.17  -3.17  -628.269372    3      1      
iter:   6  20:17:53  -4.28  -3.41  -628.269141    2      1      
iter:   7  20:20:58  -4.69  -3.77  -628.268892    2      1      
iter:   8  20:24:04  -5.07  -3.58  -628.270328    3      1      
iter:   9  20:27:10  -5.41  -4.06  -628.269998    3      1      
iter:  10  20:30:14  -5.78  -4.05  -628.270357    3      1      
iter:  11  20:33:18  -5.69  -3.94  -628.270119    3      1      
iter:  12  20:36:23  -6.01  -4.28  -628.270050    2      1      
iter:  13  20:39:28  -6.24  -4.39  -628.269775    2      1      
iter:  14  20:42:34  -6.66  -4.84  -628.270127    2      1      
iter:  15  20:45:39  -6.72  -4.39  -628.269791    2      1      
iter:  16  20:48:45  -7.02  -5.04  -628.269738    2      1      
iter:  17  20:51:51  -7.40  -4.96  -628.269843    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243331, -43.395675, -0.358207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.131071
Potential:     -418.362894
External:        +0.000000
XC:            -434.829518
Entropy (-ST):   -1.334427
Local:          +12.458711
--------------------------
Free energy:   -628.937056
Extrapolated:  -628.269843

Fermi level: -5.20397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11118    0.06297
  0   316     -5.07675    0.04864
  0   317     -5.02850    0.03277
  0   318     -4.99164    0.02374

  1   315     -5.30619    0.32685
  1   316     -5.25070    0.27322
  1   317     -5.23472    0.25612
  1   318     -5.22692    0.24761



Forces in eV/Ang:
  0 O    -0.00000    0.00442    0.78589
  1 Mo    0.00000   -0.01787   -3.08691
  2 Mo    0.00000   -0.00143    2.36861
  3 O     2.47531    0.00101   -0.42604
  4 O    -2.47531    0.00101   -0.42604
  5 O    -0.00000    0.00815    2.34407
  6 O     0.00000   -0.00263   -3.05608
  7 Mo    0.00000   -0.19379    0.14476
  8 Mo   -0.00000    0.01023   -0.66638
  9 O     2.62336    0.01602   -0.21809
 10 O    -2.62336    0.01602   -0.21809
 11 O    -0.00000    0.00730    2.32600
 12 O     0.00000   -0.07346   -0.05771
 13 Mo    0.00000   -0.03698    0.05516
 14 Mo   -0.00000    0.01047    0.01516
 15 O     0.00321   -0.01510    0.02168
 16 O    -0.00321   -0.01510    0.02168
 17 O    -0.00000    0.28860   -0.77943
 18 O     0.00000   -0.02719    0.06377
 19 Mo   -0.00000    0.03891    0.12959
 20 Mo    0.00000   -1.57269   -0.40876
 21 O    -0.20567    0.02864    0.09951
 22 O     0.20567    0.02864    0.09951
 23 O    -0.00000    0.03547   -0.23745
 24 O     0.00000   -0.00351    0.78992
 25 Mo    0.00000   -0.01038   -3.09724
 26 Mo    0.00000   -0.00217    2.36032
 27 O     2.47335   -0.00072   -0.42740
 28 O    -2.47335   -0.00072   -0.42740
 29 O    -0.00000    0.00717    2.33359
 30 O     0.00000   -0.00692   -3.02547
 31 Mo   -0.00000    0.20855    0.14080
 32 Mo    0.00000   -0.02722   -0.51473
 33 O     2.61063   -0.01729   -0.22302
 34 O    -2.61063   -0.01729   -0.22302
 35 O    -0.00000    0.06344    2.32224
 36 O    -0.00000    0.07003   -0.06333
 37 Mo   -0.00000    0.04586    0.24908
 38 Mo    0.00000    0.00073    0.01094
 39 O     0.04176    0.01720    0.01226
 40 O    -0.04176    0.01720    0.01226
 41 O     0.00000   -0.30974   -1.02130
 42 O    -0.00000    0.03416   -0.02953
 43 Mo    0.00000   -0.11764    0.11530
 44 Mo   -0.00000    0.54790    2.31526
 45 O     0.66808   -0.15404   -1.60229
 46 O    -0.66808   -0.15404   -1.60229
 47 O    -0.00000    0.11675   -0.17132
 48 O    -0.00000    0.00198    0.77495
 49 Mo   -0.00000    0.01959   -3.08689
 50 Mo   -0.00000    0.00176    2.35989
 51 O     2.46534    0.00100   -0.42720
 52 O    -2.46534    0.00100   -0.42720
 53 O     0.00000   -0.00543    2.35194
 54 O    -0.00000    0.00840   -3.03007
 55 Mo   -0.00000    0.00294    0.38113
 56 Mo   -0.00000    0.01558   -0.55945
 57 O     2.60995    0.00775   -0.24542
 58 O    -2.60995    0.00775   -0.24542
 59 O     0.00000   -0.06066    2.31566
 60 O    -0.00000    0.00994   -0.02779
 61 Mo    0.00000   -0.11246    0.13312
 62 Mo    0.00000   -0.02196    0.02323
 63 O     0.01812   -0.01931   -0.00097
 64 O    -0.01812   -0.01931   -0.00097
 65 O    -0.00000    0.07750   -0.02678
 66 O    -0.00000    0.01075   -0.04634
 67 Mo    0.00000   -0.07093    0.33186
 68 Mo   -0.00000    0.17625    0.23480
 69 O     0.03616    0.22565   -0.24799
 70 O    -0.03616    0.22565   -0.24799
 71 O     0.00000   -0.12364   -0.17593
 72 N    -0.00000    4.09959    1.24845
 73 N     0.00000   -3.39304    1.73116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.990201   24.441716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.189072   24.402678    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:29  -3.51   +inf  -628.259768    3      1      
iter:   2  21:05:33  -3.90  -3.26  -628.395130    2      1      
iter:   3  21:08:38  -4.29  -2.57  -628.262714    3      1      
iter:   4  21:11:43  -4.69  -3.55  -628.260867    3      1      
iter:   5  21:14:48  -4.71  -3.73  -628.258482    3      1      
iter:   6  21:17:54  -5.00  -3.66  -628.259352    2      1      
iter:   7  21:21:00  -5.44  -4.10  -628.259203    2      1      
iter:   8  21:24:03  -6.07  -4.22  -628.259698    2      1      
iter:   9  21:27:08  -6.22  -4.55  -628.260048    2      1      
iter:  10  21:30:12  -6.22  -4.19  -628.259052    2      1      
iter:  11  21:33:17  -6.47  -4.10  -628.259659    2      1      
iter:  12  21:36:23  -6.94  -4.76  -628.259700    2      1      
iter:  13  21:39:28  -7.32  -4.73  -628.259577    2      1      
iter:  14  21:42:24  -7.58  -5.24  -628.259533    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243232, -43.393925, -0.358675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.017815
Potential:     -418.271396
External:        +0.000000
XC:            -434.796988
Entropy (-ST):   -1.335036
Local:          +12.458555
--------------------------
Free energy:   -628.927051
Extrapolated:  -628.259533

Fermi level: -5.20414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11139    0.06298
  0   316     -5.07727    0.04877
  0   317     -5.02822    0.03264
  0   318     -4.99190    0.02376

  1   315     -5.30664    0.32709
  1   316     -5.25003    0.27233
  1   317     -5.23496    0.25620
  1   318     -5.22641    0.24686



Forces in eV/Ang:
  0 O    -0.00000    0.00446    0.78537
  1 Mo    0.00000   -0.01717   -3.08696
  2 Mo    0.00000   -0.00142    2.36931
  3 O     2.47578    0.00104   -0.42591
  4 O    -2.47578    0.00104   -0.42591
  5 O    -0.00000    0.00822    2.34492
  6 O     0.00000   -0.00258   -3.05579
  7 Mo    0.00000   -0.19368    0.14458
  8 Mo   -0.00000    0.00983   -0.66736
  9 O     2.62408    0.01607   -0.21828
 10 O    -2.62408    0.01607   -0.21828
 11 O    -0.00000    0.00725    2.32589
 12 O     0.00000   -0.07253   -0.05593
 13 Mo    0.00000   -0.03735    0.05296
 14 Mo   -0.00000    0.01051    0.01591
 15 O     0.00287   -0.01549    0.02187
 16 O    -0.00287   -0.01549    0.02187
 17 O    -0.00000    0.28047   -0.78780
 18 O     0.00000   -0.02780    0.06382
 19 Mo   -0.00000    0.03896    0.12843
 20 Mo    0.00000   -1.56411   -0.43553
 21 O    -0.20618    0.03039    0.09900
 22 O     0.20618    0.03039    0.09900
 23 O    -0.00000    0.03647   -0.23760
 24 O     0.00000   -0.00342    0.78993
 25 Mo    0.00000   -0.01133   -3.09727
 26 Mo    0.00000   -0.00221    2.36108
 27 O     2.47385   -0.00075   -0.42723
 28 O    -2.47385   -0.00075   -0.42723
 29 O    -0.00000    0.00748    2.33396
 30 O     0.00000   -0.00689   -3.02540
 31 Mo   -0.00000    0.20841    0.14067
 32 Mo    0.00000   -0.02724   -0.51490
 33 O     2.61116   -0.01732   -0.22305
 34 O    -2.61116   -0.01732   -0.22305
 35 O    -0.00000    0.06333    2.32232
 36 O    -0.00000    0.06793   -0.06206
 37 Mo   -0.00000    0.04544    0.24493
 38 Mo    0.00000    0.00054    0.01130
 39 O     0.04136    0.01761    0.01214
 40 O    -0.04136    0.01761    0.01214
 41 O     0.00000   -0.30642   -1.00763
 42 O    -0.00000    0.03492   -0.03027
 43 Mo    0.00000   -0.12139    0.11694
 44 Mo   -0.00000    0.51063    2.33056
 45 O     0.67671   -0.15434   -1.59883
 46 O    -0.67671   -0.15434   -1.59883
 47 O    -0.00000    0.11969   -0.17002
 48 O    -0.00000    0.00188    0.77486
 49 Mo   -0.00000    0.01977   -3.08715
 50 Mo   -0.00000    0.00177    2.36074
 51 O     2.46585    0.00101   -0.42701
 52 O    -2.46585    0.00101   -0.42701
 53 O     0.00000   -0.00573    2.35246
 54 O    -0.00000    0.00842   -3.02993
 55 Mo   -0.00000    0.00297    0.38080
 56 Mo   -0.00000    0.01590   -0.55949
 57 O     2.61012    0.00778   -0.24553
 58 O    -2.61012    0.00778   -0.24553
 59 O     0.00000   -0.06063    2.31578
 60 O    -0.00000    0.01097   -0.02729
 61 Mo    0.00000   -0.11519    0.13480
 62 Mo    0.00000   -0.02129    0.02269
 63 O     0.01825   -0.01959   -0.00123
 64 O    -0.01825   -0.01959   -0.00123
 65 O    -0.00000    0.08089   -0.02664
 66 O    -0.00000    0.01059   -0.04526
 67 Mo    0.00000   -0.07295    0.33203
 68 Mo   -0.00000    0.18459    0.23232
 69 O     0.03621    0.22466   -0.24644
 70 O    -0.03621    0.22466   -0.24644
 71 O     0.00000   -0.12486   -0.17478
 72 N    -0.00000    4.20672    1.24155
 73 N     0.00000   -3.45010    1.71091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.979703   24.439330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.177205   24.401404    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:28  -3.37   +inf  -628.253943    3      1      
iter:   2  21:52:31  -4.12  -3.43  -628.251642    3      1      
iter:   3  21:55:35  -4.44  -3.23  -628.261792    3      1      
iter:   4  21:58:42  -4.58  -3.19  -628.253893    3      1      
iter:   5  22:01:48  -4.83  -3.11  -628.251235    3      1      
iter:   6  22:04:54  -5.16  -4.00  -628.250645    2      1      
iter:   7  22:07:59  -5.52  -4.28  -628.251217    2      1      
iter:   8  22:11:03  -5.81  -4.00  -628.250398    2      1      
iter:   9  22:14:07  -6.14  -4.42  -628.250266    3      1      
iter:  10  22:17:11  -6.48  -4.35  -628.250589    2      1      
iter:  11  22:20:16  -6.53  -4.42  -628.250202    2      1      
iter:  12  22:23:21  -6.66  -4.32  -628.250356    2      1      
iter:  13  22:26:26  -6.92  -4.62  -628.250298    2      1      
iter:  14  22:29:31  -7.18  -4.69  -628.250500    2      1      
iter:  15  22:32:37  -7.45  -4.97  -628.250429    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243163, -43.393598, -0.354877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.364917
Potential:     -418.542263
External:        +0.000000
XC:            -434.861057
Entropy (-ST):   -1.335353
Local:          +12.455652
--------------------------
Free energy:   -628.918105
Extrapolated:  -628.250429

Fermi level: -5.20061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10792    0.06302
  0   316     -5.07367    0.04875
  0   317     -5.02424    0.03252
  0   318     -4.98836    0.02376

  1   315     -5.30301    0.32701
  1   316     -5.24582    0.27162
  1   317     -5.23161    0.25640
  1   318     -5.22195    0.24585



Forces in eV/Ang:
  0 O    -0.00000    0.00447    0.78488
  1 Mo    0.00000   -0.01656   -3.08687
  2 Mo    0.00000   -0.00141    2.36905
  3 O     2.47552    0.00105   -0.42591
  4 O    -2.47552    0.00105   -0.42591
  5 O    -0.00000    0.00829    2.34509
  6 O     0.00000   -0.00252   -3.05571
  7 Mo    0.00000   -0.19351    0.14505
  8 Mo   -0.00000    0.00952   -0.66787
  9 O     2.62415    0.01614   -0.21805
 10 O    -2.62415    0.01614   -0.21805
 11 O    -0.00000    0.00720    2.32557
 12 O     0.00000   -0.07176   -0.05481
 13 Mo    0.00000   -0.03705    0.05178
 14 Mo   -0.00000    0.01047    0.01609
 15 O     0.00222   -0.01618    0.02168
 16 O    -0.00222   -0.01618    0.02168
 17 O    -0.00000    0.27494   -0.80652
 18 O     0.00000   -0.02819    0.06427
 19 Mo   -0.00000    0.03793    0.12654
 20 Mo    0.00000   -1.59384   -0.51033
 21 O    -0.20510    0.02910    0.09863
 22 O     0.20510    0.02910    0.09863
 23 O    -0.00000    0.03674   -0.23488
 24 O     0.00000   -0.00333    0.78997
 25 Mo    0.00000   -0.01210   -3.09716
 26 Mo    0.00000   -0.00224    2.36081
 27 O     2.47360   -0.00076   -0.42719
 28 O    -2.47360   -0.00076   -0.42719
 29 O    -0.00000    0.00768    2.33382
 30 O     0.00000   -0.00686   -3.02557
 31 Mo   -0.00000    0.20827    0.14106
 32 Mo    0.00000   -0.02727   -0.51479
 33 O     2.61111   -0.01731   -0.22274
 34 O    -2.61111   -0.01731   -0.22274
 35 O    -0.00000    0.06330    2.32214
 36 O    -0.00000    0.06651   -0.06114
 37 Mo   -0.00000    0.04317    0.24210
 38 Mo    0.00000    0.00043    0.01065
 39 O     0.04056    0.01836    0.01200
 40 O    -0.04056    0.01836    0.01200
 41 O     0.00000   -0.30090   -0.99060
 42 O    -0.00000    0.03568   -0.03047
 43 Mo    0.00000   -0.12362    0.11499
 44 Mo   -0.00000    0.47849    2.33127
 45 O     0.68933   -0.14844   -1.60115
 46 O    -0.68933   -0.14844   -1.60115
 47 O    -0.00000    0.12021   -0.16809
 48 O    -0.00000    0.00181    0.77482
 49 Mo   -0.00000    0.01988   -3.08729
 50 Mo   -0.00000    0.00177    2.36054
 51 O     2.46558    0.00102   -0.42697
 52 O    -2.46558    0.00102   -0.42697
 53 O     0.00000   -0.00593    2.35233
 54 O    -0.00000    0.00839   -3.03007
 55 Mo   -0.00000    0.00299    0.38112
 56 Mo   -0.00000    0.01613   -0.55896
 57 O     2.60978    0.00775   -0.24519
 58 O    -2.60978    0.00775   -0.24519
 59 O     0.00000   -0.06066    2.31567
 60 O    -0.00000    0.01206   -0.02705
 61 Mo    0.00000   -0.11659    0.13561
 62 Mo    0.00000   -0.02077    0.02199
 63 O     0.01843   -0.01983   -0.00113
 64 O    -0.01843   -0.01983   -0.00113
 65 O    -0.00000    0.08225   -0.02789
 66 O    -0.00000    0.01001   -0.04431
 67 Mo    0.00000   -0.07333    0.32884
 68 Mo   -0.00000    0.19497    0.23200
 69 O     0.03653    0.22272   -0.24405
 70 O    -0.03653    0.22272   -0.24405
 71 O     0.00000   -0.12446   -0.17273
 72 N    -0.00000    4.13394    1.34211
 73 N     0.00000   -3.32934    1.71885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.980572   24.437823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.177023   24.400040    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:39  -4.70   +inf  -628.252484    3      1      
iter:   2  23:00:42  -4.13  -3.30  -628.346490    3      1      
iter:   3  23:03:47  -4.20  -2.64  -628.255116    3      1      
iter:   4  23:06:51  -4.74  -3.03  -628.250256    3      1      
iter:   5  23:09:56  -5.39  -3.47  -628.250406    3      1      
iter:   6  23:13:02  -5.75  -4.40  -628.250311    2      1      
iter:   7  23:16:07  -6.06  -4.68  -628.250561    2      1      
iter:   8  23:19:11  -6.41  -4.47  -628.250350    2      1      
iter:   9  23:22:17  -6.54  -4.88  -628.250303    2      1      
iter:  10  23:25:21  -6.79  -5.14  -628.250274    2      1      
iter:  11  23:28:16  -7.07  -5.09  -628.250373    2      1      
iter:  12  23:31:07  -7.42  -4.85  -628.250307    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243178, -43.394035, -0.353742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.556904
Potential:     -418.690643
External:        +0.000000
XC:            -434.903186
Entropy (-ST):   -1.335199
Local:          +12.454218
--------------------------
Free energy:   -628.917906
Extrapolated:  -628.250307

Fermi level: -5.19955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10691    0.06303
  0   316     -5.07254    0.04872
  0   317     -5.02317    0.03252
  0   318     -4.98729    0.02376

  1   315     -5.30192    0.32697
  1   316     -5.24477    0.27163
  1   317     -5.23057    0.25641
  1   318     -5.22089    0.24584



Forces in eV/Ang:
  0 O    -0.00000    0.00448    0.78484
  1 Mo    0.00000   -0.01661   -3.08656
  2 Mo    0.00000   -0.00143    2.36874
  3 O     2.47554    0.00106   -0.42598
  4 O    -2.47554    0.00106   -0.42598
  5 O    -0.00000    0.00830    2.34482
  6 O     0.00000   -0.00255   -3.05611
  7 Mo    0.00000   -0.19354    0.14471
  8 Mo   -0.00000    0.00957   -0.66811
  9 O     2.62416    0.01611   -0.21814
 10 O    -2.62416    0.01611   -0.21814
 11 O    -0.00000    0.00719    2.32566
 12 O     0.00000   -0.07179   -0.05469
 13 Mo    0.00000   -0.03736    0.05240
 14 Mo   -0.00000    0.01049    0.01632
 15 O     0.00243   -0.01618    0.02185
 16 O    -0.00243   -0.01618    0.02185
 17 O    -0.00000    0.27594   -0.80843
 18 O     0.00000   -0.02810    0.06484
 19 Mo   -0.00000    0.03816    0.12568
 20 Mo    0.00000   -1.60716   -0.52045
 21 O    -0.20508    0.02890    0.09923
 22 O     0.20508    0.02890    0.09923
 23 O    -0.00000    0.03660   -0.23464
 24 O     0.00000   -0.00335    0.78989
 25 Mo    0.00000   -0.01205   -3.09690
 26 Mo    0.00000   -0.00224    2.36050
 27 O     2.47362   -0.00076   -0.42728
 28 O    -2.47362   -0.00076   -0.42728
 29 O    -0.00000    0.00761    2.33357
 30 O     0.00000   -0.00683   -3.02596
 31 Mo   -0.00000    0.20827    0.14073
 32 Mo    0.00000   -0.02726   -0.51498
 33 O     2.61117   -0.01731   -0.22283
 34 O    -2.61117   -0.01731   -0.22283
 35 O    -0.00000    0.06332    2.32233
 36 O    -0.00000    0.06673   -0.06101
 37 Mo   -0.00000    0.04313    0.24354
 38 Mo    0.00000    0.00035    0.01065
 39 O     0.04082    0.01837    0.01216
 40 O    -0.04082    0.01837    0.01216
 41 O     0.00000   -0.30038   -0.99150
 42 O    -0.00000    0.03554   -0.03009
 43 Mo    0.00000   -0.12387    0.11306
 44 Mo   -0.00000    0.48333    2.32493
 45 O     0.69476   -0.14742   -1.60733
 46 O    -0.69476   -0.14742   -1.60733
 47 O    -0.00000    0.11968   -0.16804
 48 O    -0.00000    0.00182    0.77474
 49 Mo   -0.00000    0.01989   -3.08697
 50 Mo   -0.00000    0.00177    2.36026
 51 O     2.46560    0.00102   -0.42704
 52 O    -2.46560    0.00102   -0.42704
 53 O     0.00000   -0.00589    2.35212
 54 O    -0.00000    0.00837   -3.03043
 55 Mo   -0.00000    0.00303    0.38077
 56 Mo   -0.00000    0.01608   -0.55915
 57 O     2.60981    0.00778   -0.24529
 58 O    -2.60981    0.00778   -0.24529
 59 O     0.00000   -0.06068    2.31574
 60 O    -0.00000    0.01212   -0.02711
 61 Mo    0.00000   -0.11636    0.13548
 62 Mo    0.00000   -0.02077    0.02234
 63 O     0.01865   -0.01977   -0.00095
 64 O    -0.01865   -0.01977   -0.00095
 65 O    -0.00000    0.08185   -0.02790
 66 O    -0.00000    0.01014   -0.04445
 67 Mo    0.00000   -0.07291    0.32802
 68 Mo   -0.00000    0.19651    0.23299
 69 O     0.03725    0.22421   -0.24463
 70 O    -0.03725    0.22421   -0.24463
 71 O     0.00000   -0.12410   -0.17269
 72 N    -0.00000    4.07677    1.36422
 73 N     0.00000   -3.25868    1.72536

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.987099   24.434248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.181440   24.396920    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:37:58  -3.73   +inf  -628.269027    3      1      
iter:   2  23:41:04  -3.34  -2.93  -628.845353    3      1      
iter:   3  23:44:08  -3.57  -2.22  -628.267778    3      1      
iter:   4  23:47:12  -4.21  -2.87  -628.255554    3      1      
iter:   5  23:50:17  -4.91  -3.28  -628.252895    3      1      
iter:   6  23:53:23  -5.11  -4.02  -628.252107    3      1      
iter:   7  23:56:27  -5.29  -4.15  -628.252824    2      1      
iter:   8  23:59:33  -5.64  -4.10  -628.252724    2      1      
iter:   9  00:02:38  -5.91  -4.18  -628.252484    2      1      
iter:  10  00:05:43  -6.22  -4.43  -628.252194    2      1      
iter:  11  00:08:47  -6.46  -4.78  -628.252586    2      1      
iter:  12  00:11:52  -6.51  -4.30  -628.252190    2      1      
iter:  13  00:14:57  -6.83  -5.04  -628.252199    2      1      
iter:  14  00:18:03  -7.21  -5.03  -628.252218    2      1      
iter:  15  00:20:59  -7.53  -5.13  -628.252191    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243250, -43.395505, -0.352570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.941496
Potential:     -418.989954
External:        +0.000000
XC:            -434.989439
Entropy (-ST):   -1.334805
Local:          +12.453108
--------------------------
Free energy:   -628.919593
Extrapolated:  -628.252191

Fermi level: -5.19847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10571    0.06298
  0   316     -5.07161    0.04877
  0   317     -5.02232    0.03258
  0   318     -4.98627    0.02377

  1   315     -5.30089    0.32701
  1   316     -5.24406    0.27201
  1   317     -5.22948    0.25640
  1   318     -5.22026    0.24633



Forces in eV/Ang:
  0 O    -0.00000    0.00447    0.78456
  1 Mo    0.00000   -0.01699   -3.08644
  2 Mo    0.00000   -0.00144    2.36869
  3 O     2.47580    0.00106   -0.42581
  4 O    -2.47580    0.00106   -0.42581
  5 O    -0.00000    0.00829    2.34475
  6 O     0.00000   -0.00259   -3.05583
  7 Mo    0.00000   -0.19360    0.14481
  8 Mo   -0.00000    0.00985   -0.66762
  9 O     2.62386    0.01602   -0.21800
 10 O    -2.62386    0.01602   -0.21800
 11 O    -0.00000    0.00722    2.32572
 12 O     0.00000   -0.07216   -0.05537
 13 Mo    0.00000   -0.03835    0.05462
 14 Mo   -0.00000    0.01041    0.01613
 15 O     0.00242   -0.01611    0.02161
 16 O    -0.00242   -0.01611    0.02161
 17 O    -0.00000    0.28133   -0.80874
 18 O     0.00000   -0.02807    0.06458
 19 Mo   -0.00000    0.03797    0.12551
 20 Mo    0.00000   -1.63157   -0.52407
 21 O    -0.20390    0.02717    0.10040
 22 O     0.20390    0.02717    0.10040
 23 O    -0.00000    0.03717   -0.23342
 24 O     0.00000   -0.00340    0.78934
 25 Mo    0.00000   -0.01162   -3.09682
 26 Mo    0.00000   -0.00221    2.36045
 27 O     2.47386   -0.00075   -0.42713
 28 O    -2.47386   -0.00075   -0.42713
 29 O    -0.00000    0.00745    2.33372
 30 O     0.00000   -0.00689   -3.02554
 31 Mo   -0.00000    0.20835    0.14078
 32 Mo    0.00000   -0.02731   -0.51479
 33 O     2.61101   -0.01725   -0.22277
 34 O    -2.61101   -0.01725   -0.22277
 35 O    -0.00000    0.06336    2.32232
 36 O    -0.00000    0.06794   -0.06226
 37 Mo   -0.00000    0.04316    0.24986
 38 Mo    0.00000    0.00044    0.01113
 39 O     0.04094    0.01829    0.01202
 40 O    -0.04094    0.01829    0.01202
 41 O     0.00000   -0.30124   -1.00453
 42 O    -0.00000    0.03565   -0.03022
 43 Mo    0.00000   -0.12291    0.11138
 44 Mo   -0.00000    0.50622    2.31401
 45 O     0.69777   -0.14760   -1.61734
 46 O    -0.69777   -0.14760   -1.61734
 47 O    -0.00000    0.11790   -0.16767
 48 O    -0.00000    0.00188    0.77422
 49 Mo   -0.00000    0.01988   -3.08676
 50 Mo   -0.00000    0.00176    2.36015
 51 O     2.46584    0.00101   -0.42689
 52 O    -2.46584    0.00101   -0.42689
 53 O     0.00000   -0.00578    2.35218
 54 O    -0.00000    0.00840   -3.03007
 55 Mo   -0.00000    0.00302    0.38088
 56 Mo   -0.00000    0.01595   -0.55906
 57 O     2.60973    0.00777   -0.24522
 58 O    -2.60973    0.00777   -0.24522
 59 O     0.00000   -0.06069    2.31556
 60 O    -0.00000    0.01181   -0.02802
 61 Mo    0.00000   -0.11430    0.13518
 62 Mo    0.00000   -0.02106    0.02368
 63 O     0.01854   -0.01957   -0.00115
 64 O    -0.01854   -0.01957   -0.00115
 65 O    -0.00000    0.08026   -0.02774
 66 O    -0.00000    0.01008   -0.04585
 67 Mo    0.00000   -0.07115    0.32869
 68 Mo   -0.00000    0.19434    0.23476
 69 O     0.03781    0.22682   -0.24666
 70 O    -0.03781    0.22682   -0.24666
 71 O     0.00000   -0.12393   -0.17275
 72 N    -0.00000    3.88713    1.42795
 73 N     0.00000   -3.08273    1.74176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.984870   24.436021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.180556   24.397941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:49  -4.47   +inf  -628.270661    3      1      
iter:   2  00:30:54  -3.58  -3.05  -628.580897    3      1      
iter:   3  00:33:58  -3.78  -2.30  -628.265126    3      1      
iter:   4  00:37:02  -4.44  -3.12  -628.255507    3      1      
iter:   5  00:40:06  -5.20  -3.40  -628.250410    3      1      
iter:   6  00:43:11  -5.56  -4.44  -628.250367    2      1      
iter:   7  00:46:15  -5.89  -4.59  -628.250090    2      1      
iter:   8  00:49:20  -6.04  -4.28  -628.250336    2      1      
iter:   9  00:52:25  -6.32  -4.88  -628.250265    2      1      
iter:  10  00:55:31  -6.64  -4.73  -628.250466    2      1      
iter:  11  00:58:25  -6.92  -4.67  -628.250385    2      1      
iter:  12  01:01:16  -7.07  -5.03  -628.250294    2      1      
iter:  13  01:04:07  -7.26  -5.06  -628.250422    2      1      
iter:  14  01:06:59  -7.57  -4.91  -628.250313    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243217, -43.394638, -0.353944) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.676191
Potential:     -418.778735
External:        +0.000000
XC:            -434.937610
Entropy (-ST):   -1.334960
Local:          +12.457321
--------------------------
Free energy:   -628.917793
Extrapolated:  -628.250313

Fermi level: -5.19969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10698    0.06300
  0   316     -5.07279    0.04876
  0   317     -5.02350    0.03257
  0   318     -4.98746    0.02377

  1   315     -5.30215    0.32705
  1   316     -5.24513    0.27186
  1   317     -5.23068    0.25639
  1   318     -5.22144    0.24629



Forces in eV/Ang:
  0 O    -0.00000    0.00448    0.78481
  1 Mo    0.00000   -0.01684   -3.08661
  2 Mo    0.00000   -0.00143    2.36893
  3 O     2.47575    0.00105   -0.42586
  4 O    -2.47575    0.00105   -0.42586
  5 O    -0.00000    0.00828    2.34509
  6 O     0.00000   -0.00256   -3.05594
  7 Mo    0.00000   -0.19357    0.14513
  8 Mo   -0.00000    0.00974   -0.66757
  9 O     2.62399    0.01607   -0.21799
 10 O    -2.62399    0.01607   -0.21799
 11 O    -0.00000    0.00722    2.32577
 12 O     0.00000   -0.07197   -0.05510
 13 Mo    0.00000   -0.03822    0.05413
 14 Mo   -0.00000    0.01054    0.01667
 15 O     0.00247   -0.01610    0.02215
 16 O    -0.00247   -0.01610    0.02215
 17 O    -0.00000    0.27937   -0.80941
 18 O     0.00000   -0.02803    0.06520
 19 Mo   -0.00000    0.03838    0.12577
 20 Mo    0.00000   -1.60934   -0.50928
 21 O    -0.20443    0.02834    0.09890
 22 O     0.20443    0.02834    0.09890
 23 O    -0.00000    0.03722   -0.23488
 24 O     0.00000   -0.00337    0.78971
 25 Mo    0.00000   -0.01180   -3.09700
 26 Mo    0.00000   -0.00223    2.36067
 27 O     2.47381   -0.00075   -0.42716
 28 O    -2.47381   -0.00075   -0.42716
 29 O    -0.00000    0.00753    2.33396
 30 O     0.00000   -0.00686   -3.02572
 31 Mo   -0.00000    0.20831    0.14115
 32 Mo    0.00000   -0.02731   -0.51464
 33 O     2.61108   -0.01729   -0.22273
 34 O    -2.61108   -0.01729   -0.22273
 35 O    -0.00000    0.06334    2.32252
 36 O    -0.00000    0.06733   -0.06158
 37 Mo   -0.00000    0.04344    0.24814
 38 Mo    0.00000    0.00049    0.01145
 39 O     0.04114    0.01829    0.01249
 40 O    -0.04114    0.01829    0.01249
 41 O     0.00000   -0.30172   -1.00097
 42 O    -0.00000    0.03533   -0.03044
 43 Mo    0.00000   -0.12367    0.11359
 44 Mo   -0.00000    0.49334    2.32644
 45 O     0.69396   -0.14855   -1.61056
 46 O    -0.69396   -0.14855   -1.61056
 47 O    -0.00000    0.11866   -0.16811
 48 O    -0.00000    0.00184    0.77457
 49 Mo   -0.00000    0.01989   -3.08697
 50 Mo   -0.00000    0.00176    2.36039
 51 O     2.46580    0.00102   -0.42693
 52 O    -2.46580    0.00102   -0.42693
 53 O     0.00000   -0.00583    2.35248
 54 O    -0.00000    0.00838   -3.03024
 55 Mo   -0.00000    0.00301    0.38127
 56 Mo   -0.00000    0.01603   -0.55884
 57 O     2.60981    0.00777   -0.24519
 58 O    -2.60981    0.00777   -0.24519
 59 O     0.00000   -0.06070    2.31594
 60 O    -0.00000    0.01195   -0.02753
 61 Mo    0.00000   -0.11527    0.13604
 62 Mo    0.00000   -0.02112    0.02346
 63 O     0.01852   -0.01970   -0.00073
 64 O    -0.01852   -0.01970   -0.00073
 65 O    -0.00000    0.08117   -0.02672
 66 O    -0.00000    0.01034   -0.04541
 67 Mo    0.00000   -0.07219    0.32896
 68 Mo   -0.00000    0.19419    0.23273
 69 O     0.03741    0.22588   -0.24677
 70 O    -0.03741    0.22588   -0.24677
 71 O     0.00000   -0.12392   -0.17334
 72 N    -0.00000    4.00622    1.37617
 73 N     0.00000   -3.18770    1.71853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.985575   24.435985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.181657   24.397619    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:52  -5.23   +inf  -628.256640    3      1      
iter:   2  01:17:00  -4.11  -3.31  -628.340177    3      1      
iter:   3  01:20:07  -4.24  -2.56  -628.251590    3      1      
iter:   4  01:23:17  -4.94  -3.66  -628.250255    3      1      
iter:   5  01:26:29  -5.66  -3.88  -628.249156    2      1      
iter:   6  01:29:37  -6.03  -4.83  -628.249096    2      1      
iter:   7  01:32:46  -6.40  -5.17  -628.249028    2      1      
iter:   8  01:35:53  -6.66  -5.00  -628.249079    2      1      
iter:   9  01:38:39  -6.92  -5.41  -628.249081    2      1      
iter:  10  01:41:48  -7.24  -5.40  -628.249074    2      1      
iter:  11  01:44:57  -7.51  -5.52  -628.249068    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243211, -43.394312, -0.354763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.657927
Potential:     -418.765393
External:        +0.000000
XC:            -434.930216
Entropy (-ST):   -1.334851
Local:          +12.456040
--------------------------
Free energy:   -628.916494
Extrapolated:  -628.249068

Fermi level: -5.20056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.10787    0.06301
  0   316     -5.07355    0.04872
  0   317     -5.02447    0.03260
  0   318     -4.98831    0.02376

  1   315     -5.30298    0.32702
  1   316     -5.24602    0.27189
  1   317     -5.23155    0.25638
  1   318     -5.22253    0.24654



Forces in eV/Ang:
  0 O    -0.00000    0.00448    0.78506
  1 Mo    0.00000   -0.01688   -3.08692
  2 Mo    0.00000   -0.00143    2.36855
  3 O     2.47546    0.00105   -0.42600
  4 O    -2.47546    0.00105   -0.42600
  5 O    -0.00000    0.00827    2.34465
  6 O     0.00000   -0.00256   -3.05626
  7 Mo    0.00000   -0.19357    0.14498
  8 Mo   -0.00000    0.00979   -0.66765
  9 O     2.62396    0.01606   -0.21814
 10 O    -2.62396    0.01606   -0.21814
 11 O    -0.00000    0.00723    2.32556
 12 O     0.00000   -0.07214   -0.05572
 13 Mo    0.00000   -0.03847    0.05402
 14 Mo   -0.00000    0.01048    0.01628
 15 O     0.00252   -0.01605    0.02194
 16 O    -0.00252   -0.01605    0.02194
 17 O    -0.00000    0.28052   -0.80893
 18 O     0.00000   -0.02812    0.06493
 19 Mo   -0.00000    0.03814    0.12594
 20 Mo    0.00000   -1.61125   -0.50377
 21 O    -0.20459    0.02813    0.09887
 22 O     0.20459    0.02813    0.09887
 23 O    -0.00000    0.03713   -0.23511
 24 O     0.00000   -0.00338    0.78993
 25 Mo    0.00000   -0.01175   -3.09731
 26 Mo    0.00000   -0.00223    2.36030
 27 O     2.47353   -0.00075   -0.42731
 28 O    -2.47353   -0.00075   -0.42731
 29 O    -0.00000    0.00750    2.33356
 30 O     0.00000   -0.00685   -3.02602
 31 Mo   -0.00000    0.20831    0.14097
 32 Mo    0.00000   -0.02734   -0.51474
 33 O     2.61105   -0.01728   -0.22290
 34 O    -2.61105   -0.01728   -0.22290
 35 O    -0.00000    0.06335    2.32223
 36 O    -0.00000    0.06756   -0.06215
 37 Mo   -0.00000    0.04364    0.24858
 38 Mo    0.00000    0.00052    0.01122
 39 O     0.04118    0.01820    0.01230
 40 O    -0.04118    0.01820    0.01230
 41 O     0.00000   -0.30274   -1.00406
 42 O    -0.00000    0.03550   -0.03051
 43 Mo    0.00000   -0.12320    0.11310
 44 Mo   -0.00000    0.49762    2.32642
 45 O     0.69543   -0.14906   -1.61384
 46 O    -0.69543   -0.14906   -1.61384
 47 O    -0.00000    0.11900   -0.16881
 48 O    -0.00000    0.00185    0.77479
 49 Mo   -0.00000    0.01988   -3.08727
 50 Mo   -0.00000    0.00176    2.35999
 51 O     2.46551    0.00102   -0.42708
 52 O    -2.46551    0.00102   -0.42708
 53 O     0.00000   -0.00580    2.35207
 54 O    -0.00000    0.00836   -3.03054
 55 Mo   -0.00000    0.00300    0.38114
 56 Mo   -0.00000    0.01603   -0.55900
 57 O     2.60980    0.00777   -0.24533
 58 O    -2.60980    0.00777   -0.24533
 59 O     0.00000   -0.06070    2.31564
 60 O    -0.00000    0.01191   -0.02783
 61 Mo    0.00000   -0.11496    0.13599
 62 Mo    0.00000   -0.02110    0.02315
 63 O     0.01858   -0.01965   -0.00085
 64 O    -0.01858   -0.01965   -0.00085
 65 O    -0.00000    0.08088   -0.02714
 66 O    -0.00000    0.01028   -0.04554
 67 Mo    0.00000   -0.07239    0.32917
 68 Mo   -0.00000    0.19384    0.23350
 69 O     0.03793    0.22644   -0.24752
 70 O    -0.03793    0.22644   -0.24752
 71 O     0.00000   -0.12399   -0.17382
 72 N    -0.00000    4.02272    1.37711
 73 N     0.00000   -3.21240    1.71734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.985844   24.436112    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.183105   24.396080    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:37  -4.79   +inf  -628.247846    3      1      
iter:   2  02:00:43  -4.35  -3.42  -628.276947    3      1      
iter:   3  02:03:49  -4.36  -2.75  -628.259299    3      1      
iter:   4  02:06:53  -4.93  -3.10  -628.246430    3      1      
iter:   5  02:09:57  -5.43  -3.51  -628.242971    3      1      
iter:   6  02:13:03  -5.91  -4.57  -628.242994    2      1      
iter:   7  02:16:07  -6.29  -4.77  -628.242883    2      1      
iter:   8  02:19:13  -6.54  -4.56  -628.243040    2      1      
iter:   9  02:22:19  -6.66  -5.02  -628.243004    2      1      
iter:  10  02:25:25  -7.00  -4.94  -628.243031    2      1      
iter:  11  02:28:19  -7.18  -4.87  -628.243018    2      1      
iter:  12  02:31:09  -7.34  -5.37  -628.242988    2      1      
iter:  13  02:34:00  -7.71  -5.25  -628.243092    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243218, -43.393207, -0.356907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.534029
Potential:     -418.661907
External:        +0.000000
XC:            -434.903973
Entropy (-ST):   -1.334649
Local:          +12.456083
--------------------------
Free energy:   -628.910417
Extrapolated:  -628.243092

Fermi level: -5.20286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11020    0.06303
  0   316     -5.07564    0.04864
  0   317     -5.02692    0.03264
  0   318     -4.99054    0.02375

  1   315     -5.30515    0.32690
  1   316     -5.24825    0.27181
  1   317     -5.23384    0.25637
  1   318     -5.22537    0.24713



Forces in eV/Ang:
  0 O    -0.00000    0.00450    0.78535
  1 Mo    0.00000   -0.01684   -3.08729
  2 Mo    0.00000   -0.00143    2.36826
  3 O     2.47500    0.00105   -0.42604
  4 O    -2.47500    0.00105   -0.42604
  5 O    -0.00000    0.00827    2.34437
  6 O     0.00000   -0.00255   -3.05640
  7 Mo    0.00000   -0.19358    0.14458
  8 Mo   -0.00000    0.00984   -0.66784
  9 O     2.62391    0.01603   -0.21835
 10 O    -2.62391    0.01603   -0.21835
 11 O    -0.00000    0.00721    2.32574
 12 O     0.00000   -0.07241   -0.05635
 13 Mo    0.00000   -0.03950    0.05348
 14 Mo   -0.00000    0.01047    0.01604
 15 O     0.00259   -0.01608    0.02184
 16 O    -0.00259   -0.01608    0.02184
 17 O    -0.00000    0.28151   -0.81130
 18 O     0.00000   -0.02829    0.06501
 19 Mo   -0.00000    0.03814    0.12662
 20 Mo    0.00000   -1.60733   -0.49094
 21 O    -0.20486    0.02830    0.09765
 22 O     0.20486    0.02830    0.09765
 23 O    -0.00000    0.03740   -0.23606
 24 O     0.00000   -0.00338    0.79025
 25 Mo    0.00000   -0.01184   -3.09772
 26 Mo    0.00000   -0.00224    2.36003
 27 O     2.47307   -0.00075   -0.42735
 28 O    -2.47307   -0.00075   -0.42735
 29 O    -0.00000    0.00752    2.33323
 30 O     0.00000   -0.00683   -3.02620
 31 Mo   -0.00000    0.20832    0.14055
 32 Mo    0.00000   -0.02740   -0.51480
 33 O     2.61096   -0.01728   -0.22312
 34 O    -2.61096   -0.01728   -0.22312
 35 O    -0.00000    0.06336    2.32251
 36 O    -0.00000    0.06759   -0.06269
 37 Mo   -0.00000    0.04421    0.24982
 38 Mo    0.00000    0.00053    0.01106
 39 O     0.04143    0.01817    0.01218
 40 O    -0.04143    0.01817    0.01218
 41 O     0.00000   -0.30495   -1.00998
 42 O    -0.00000    0.03571   -0.03057
 43 Mo    0.00000   -0.12377    0.11402
 44 Mo   -0.00000    0.49964    2.33570
 45 O     0.70062   -0.15129   -1.61952
 46 O    -0.70062   -0.15129   -1.61952
 47 O    -0.00000    0.12014   -0.16956
 48 O    -0.00000    0.00184    0.77509
 49 Mo   -0.00000    0.01992   -3.08767
 50 Mo   -0.00000    0.00176    2.35970
 51 O     2.46507    0.00103   -0.42712
 52 O    -2.46507    0.00103   -0.42712
 53 O     0.00000   -0.00581    2.35172
 54 O    -0.00000    0.00837   -3.03071
 55 Mo   -0.00000    0.00300    0.38074
 56 Mo   -0.00000    0.01607   -0.55922
 57 O     2.60969    0.00777   -0.24554
 58 O    -2.60969    0.00777   -0.24554
 59 O     0.00000   -0.06070    2.31588
 60 O    -0.00000    0.01212   -0.02811
 61 Mo    0.00000   -0.11482    0.13662
 62 Mo    0.00000   -0.02109    0.02272
 63 O     0.01875   -0.01962   -0.00099
 64 O    -0.01875   -0.01962   -0.00099
 65 O    -0.00000    0.08145   -0.02719
 66 O    -0.00000    0.01031   -0.04542
 67 Mo    0.00000   -0.07309    0.33077
 68 Mo   -0.00000    0.19435    0.23494
 69 O     0.03905    0.22820   -0.24984
 70 O    -0.03905    0.22820   -0.24984
 71 O     0.00000   -0.12419   -0.17443
 72 N    -0.00000    4.09038    1.36338
 73 N     0.00000   -3.27696    1.72119

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.992146   24.434582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.202433   24.378059    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:40:49  -2.67   +inf  -628.355870    4      1      
iter:   2  02:43:53  -2.65  -2.56  -630.142256    3      1      
iter:   3  02:46:59  -2.64  -1.92  -629.238472    3      1      
iter:   4  02:50:04  -3.30  -2.10  -628.288322    3      1      
iter:   5  02:53:09  -3.48  -2.60  -628.172115    3      1      
iter:   6  02:56:15  -4.06  -3.46  -628.169662    3      1      
iter:   7  02:59:19  -4.33  -3.56  -628.168623    3      1      
iter:   8  03:02:25  -4.49  -3.71  -628.169058    3      1      
iter:   9  03:05:31  -4.65  -3.62  -628.166561    3      1      
iter:  10  03:08:36  -4.94  -3.61  -628.168585    2      1      
iter:  11  03:11:41  -5.00  -3.75  -628.167200    2      1      
iter:  12  03:14:45  -5.10  -4.07  -628.166577    2      1      
iter:  13  03:17:50  -5.42  -3.93  -628.167418    2      1      
iter:  14  03:20:54  -5.73  -4.23  -628.166953    2      1      
iter:  15  03:23:58  -6.39  -4.29  -628.166970    2      1      
iter:  16  03:27:03  -6.69  -4.46  -628.167069    2      1      
iter:  17  03:30:08  -6.68  -4.63  -628.167083    2      1      
iter:  18  03:33:12  -6.88  -4.71  -628.167231    2      1      
iter:  19  03:36:16  -7.16  -4.67  -628.167065    2      1      
iter:  20  03:39:11  -7.28  -4.78  -628.167168    2      1      
iter:  21  03:42:02  -7.41  -4.96  -628.167129    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243243, -43.381179, -0.385242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.352402
Potential:     -417.662115
External:        +0.000000
XC:            -434.650177
Entropy (-ST):   -1.333556
Local:          +12.459539
--------------------------
Free energy:   -628.833907
Extrapolated:  -628.167129

Fermi level: -5.22953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.13613    0.06269
  0   316     -5.10259    0.04875
  0   317     -5.05506    0.03305
  0   318     -5.01702    0.02371

  1   315     -5.33185    0.32692
  1   316     -5.27513    0.27203
  1   317     -5.25997    0.25578
  1   318     -5.25788    0.25351



Forces in eV/Ang:
  0 O    -0.00000    0.00464    0.78721
  1 Mo    0.00000   -0.01673   -3.08670
  2 Mo    0.00000   -0.00141    2.36927
  3 O     2.47542    0.00104   -0.42566
  4 O    -2.47542    0.00104   -0.42566
  5 O    -0.00000    0.00823    2.34296
  6 O     0.00000   -0.00239   -3.05576
  7 Mo    0.00000   -0.19377    0.14491
  8 Mo   -0.00000    0.01049   -0.66424
  9 O     2.62374    0.01572   -0.21787
 10 O    -2.62374    0.01572   -0.21787
 11 O    -0.00000    0.00703    2.32473
 12 O     0.00000   -0.07449   -0.06277
 13 Mo    0.00000   -0.05118    0.05077
 14 Mo   -0.00000    0.01023    0.01488
 15 O     0.00232   -0.01671    0.02130
 16 O    -0.00232   -0.01671    0.02130
 17 O    -0.00000    0.29606   -0.83739
 18 O     0.00000   -0.03048    0.06551
 19 Mo   -0.00000    0.03863    0.13685
 20 Mo    0.00000   -1.58178   -0.31855
 21 O    -0.20943    0.02595    0.09569
 22 O     0.20943    0.02595    0.09569
 23 O    -0.00000    0.03805   -0.25327
 24 O     0.00000   -0.00331    0.79221
 25 Mo    0.00000   -0.01242   -3.09766
 26 Mo    0.00000   -0.00223    2.36107
 27 O     2.47354   -0.00075   -0.42697
 28 O    -2.47354   -0.00075   -0.42697
 29 O    -0.00000    0.00760    2.33149
 30 O     0.00000   -0.00694   -3.02560
 31 Mo   -0.00000    0.20834    0.14065
 32 Mo    0.00000   -0.02843   -0.51032
 33 O     2.61069   -0.01715   -0.22273
 34 O    -2.61069   -0.01715   -0.22273
 35 O    -0.00000    0.06332    2.32290
 36 O    -0.00000    0.06862   -0.06990
 37 Mo   -0.00000    0.05009    0.26858
 38 Mo    0.00000    0.00071    0.01362
 39 O     0.04338    0.01821    0.01141
 40 O    -0.04338    0.01821    0.01141
 41 O     0.00000   -0.32736   -1.09295
 42 O    -0.00000    0.03762   -0.03529
 43 Mo    0.00000   -0.12851    0.11880
 44 Mo   -0.00000    0.52990    2.46404
 45 O     0.75623   -0.16601   -1.68449
 46 O    -0.75623   -0.16601   -1.68449
 47 O    -0.00000    0.13417   -0.18350
 48 O    -0.00000    0.00176    0.77692
 49 Mo   -0.00000    0.02026   -3.08743
 50 Mo   -0.00000    0.00165    2.36044
 51 O     2.46557    0.00108   -0.42671
 52 O    -2.46557    0.00108   -0.42671
 53 O     0.00000   -0.00588    2.35021
 54 O    -0.00000    0.00856   -3.02991
 55 Mo   -0.00000    0.00292    0.38090
 56 Mo   -0.00000    0.01681   -0.55675
 57 O     2.60936    0.00781   -0.24516
 58 O    -2.60936    0.00781   -0.24516
 59 O     0.00000   -0.06053    2.31612
 60 O    -0.00000    0.01347   -0.03149
 61 Mo    0.00000   -0.11151    0.14464
 62 Mo    0.00000   -0.02061    0.02148
 63 O     0.01953   -0.01925   -0.00255
 64 O    -0.01953   -0.01925   -0.00255
 65 O    -0.00000    0.08346   -0.02920
 66 O    -0.00000    0.01174   -0.04817
 67 Mo    0.00000   -0.08137    0.35476
 68 Mo   -0.00000    0.19729    0.25753
 69 O     0.04467    0.24535   -0.26517
 70 O    -0.04467    0.24535   -0.26517
 71 O     0.00000   -0.12671   -0.18322
 72 N    -0.00000    4.73520    1.22440
 73 N     0.00000   -3.93255    1.79092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.986479   24.435289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.186585   24.392246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:48:55  -2.92   +inf  -628.397900    4      1      
iter:   2  03:52:03  -2.49  -2.51  -631.667664    4      1      
iter:   3  03:55:09  -2.70  -1.83  -628.518281    3      1      
iter:   4  03:58:14  -3.28  -2.33  -628.306078    3      1      
iter:   5  04:01:18  -3.72  -2.71  -628.237953    3      1      
iter:   6  04:04:22  -4.11  -3.25  -628.230402    3      1      
iter:   7  04:07:27  -4.12  -3.30  -628.227096    3      1      
iter:   8  04:10:33  -4.40  -3.71  -628.230628    3      1      
iter:   9  04:13:38  -4.89  -3.47  -628.226274    3      1      
iter:  10  04:16:42  -4.98  -3.79  -628.226986    2      1      
iter:  11  04:19:46  -4.97  -3.96  -628.226083    3      1      
iter:  12  04:22:50  -5.21  -3.93  -628.227075    2      1      
iter:  13  04:25:55  -5.35  -3.98  -628.225788    2      1      
iter:  14  04:29:00  -5.71  -4.11  -628.226870    2      1      
iter:  15  04:32:04  -6.05  -4.08  -628.226376    2      1      
iter:  16  04:35:08  -6.21  -4.50  -628.226227    2      1      
iter:  17  04:38:14  -6.58  -4.61  -628.226345    2      1      
iter:  18  04:41:18  -6.98  -4.73  -628.226302    2      1      
iter:  19  04:44:24  -7.22  -4.76  -628.226423    2      1      
iter:  20  04:47:18  -7.28  -4.74  -628.226569    2      1      
iter:  21  04:50:09  -7.49  -4.54  -628.226303    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243165, -43.390263, -0.363782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.340248
Potential:     -418.502406
External:        +0.000000
XC:            -434.856908
Entropy (-ST):   -1.334662
Local:          +12.460094
--------------------------
Free energy:   -628.893633
Extrapolated:  -628.226303

Fermi level: -5.20903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11620    0.06295
  0   316     -5.08226    0.04881
  0   317     -5.03342    0.03273
  0   318     -4.99675    0.02376

  1   315     -5.31168    0.32721
  1   316     -5.25440    0.27179
  1   317     -5.23986    0.25621
  1   318     -5.23262    0.24831



Forces in eV/Ang:
  0 O    -0.00000    0.00453    0.78522
  1 Mo    0.00000   -0.01681   -3.08738
  2 Mo    0.00000   -0.00143    2.36862
  3 O     2.47553    0.00105   -0.42585
  4 O    -2.47553    0.00105   -0.42585
  5 O    -0.00000    0.00827    2.34439
  6 O     0.00000   -0.00252   -3.05627
  7 Mo    0.00000   -0.19358    0.14496
  8 Mo   -0.00000    0.00997   -0.66628
  9 O     2.62428    0.01595   -0.21770
 10 O    -2.62428    0.01595   -0.21770
 11 O    -0.00000    0.00716    2.32586
 12 O     0.00000   -0.07259   -0.05673
 13 Mo    0.00000   -0.04205    0.05397
 14 Mo   -0.00000    0.01047    0.01676
 15 O     0.00252   -0.01619    0.02251
 16 O    -0.00252   -0.01619    0.02251
 17 O    -0.00000    0.28364   -0.81501
 18 O     0.00000   -0.02881    0.06576
 19 Mo   -0.00000    0.03901    0.12996
 20 Mo    0.00000   -1.60510   -0.45684
 21 O    -0.20693    0.02749    0.09894
 22 O     0.20693    0.02749    0.09894
 23 O    -0.00000    0.03774   -0.23984
 24 O     0.00000   -0.00335    0.79017
 25 Mo    0.00000   -0.01201   -3.09790
 26 Mo    0.00000   -0.00222    2.36041
 27 O     2.47362   -0.00076   -0.42717
 28 O    -2.47362   -0.00076   -0.42717
 29 O    -0.00000    0.00756    2.33310
 30 O     0.00000   -0.00693   -3.02603
 31 Mo   -0.00000    0.20825    0.14086
 32 Mo    0.00000   -0.02761   -0.51295
 33 O     2.61134   -0.01724   -0.22251
 34 O    -2.61134   -0.01724   -0.22251
 35 O    -0.00000    0.06339    2.32312
 36 O    -0.00000    0.06791   -0.06364
 37 Mo   -0.00000    0.04515    0.25477
 38 Mo    0.00000    0.00051    0.01277
 39 O     0.04169    0.01818    0.01280
 40 O    -0.04169    0.01818    0.01280
 41 O     0.00000   -0.30763   -1.02259
 42 O    -0.00000    0.03686   -0.03164
 43 Mo    0.00000   -0.12550    0.11514
 44 Mo   -0.00000    0.50161    2.37005
 45 O     0.71195   -0.15236   -1.63208
 46 O    -0.71195   -0.15236   -1.63208
 47 O    -0.00000    0.12298   -0.17230
 48 O    -0.00000    0.00181    0.77495
 49 Mo   -0.00000    0.02004   -3.08786
 50 Mo   -0.00000    0.00173    2.36003
 51 O     2.46562    0.00103   -0.42693
 52 O    -2.46562    0.00103   -0.42693
 53 O     0.00000   -0.00586    2.35172
 54 O    -0.00000    0.00848   -3.03048
 55 Mo   -0.00000    0.00300    0.38105
 56 Mo   -0.00000    0.01626   -0.55777
 57 O     2.61004    0.00780   -0.24489
 58 O    -2.61004    0.00780   -0.24489
 59 O     0.00000   -0.06070    2.31644
 60 O    -0.00000    0.01214   -0.02838
 61 Mo    0.00000   -0.11388    0.13887
 62 Mo    0.00000   -0.02089    0.02331
 63 O     0.01876   -0.01958   -0.00065
 64 O    -0.01876   -0.01958   -0.00065
 65 O    -0.00000    0.08159   -0.02672
 66 O    -0.00000    0.01003   -0.04576
 67 Mo    0.00000   -0.07533    0.33719
 68 Mo   -0.00000    0.19483    0.23917
 69 O     0.03850    0.23062   -0.25058
 70 O    -0.03850    0.23062   -0.25058
 71 O     0.00000   -0.12495   -0.17579
 72 N    -0.00000    4.25481    1.35470
 73 N     0.00000   -3.47062    1.75426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.985195   24.434575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.185804   24.391284    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:03  -4.61   +inf  -628.256665    3      1      
iter:   2  05:00:12  -3.28  -2.88  -628.929608    3      1      
iter:   3  05:03:21  -3.50  -2.14  -628.230890    3      1      
iter:   4  05:06:31  -4.09  -3.18  -628.222720    3      1      
iter:   5  05:09:40  -4.72  -3.81  -628.221548    2      1      
iter:   6  05:12:49  -5.16  -4.23  -628.221110    2      1      
iter:   7  05:16:00  -5.51  -4.68  -628.220815    2      1      
iter:   8  05:19:10  -5.79  -4.61  -628.221067    2      1      
iter:   9  05:22:20  -6.19  -4.81  -628.220893    2      1      
iter:  10  05:25:29  -6.40  -4.84  -628.220998    2      1      
iter:  11  05:28:38  -6.68  -5.07  -628.220990    2      1      
iter:  12  05:31:47  -6.94  -5.14  -628.220941    2      1      
iter:  13  05:34:57  -7.24  -5.28  -628.220946    2      1      
iter:  14  05:38:07  -7.53  -5.47  -628.220926    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243224, -43.389703, -0.364440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.275754
Potential:     -418.437866
External:        +0.000000
XC:            -434.847928
Entropy (-ST):   -1.334598
Local:          +12.456413
--------------------------
Free energy:   -628.888225
Extrapolated:  -628.220926

Fermi level: -5.20971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.11678    0.06291
  0   316     -5.08282    0.04877
  0   317     -5.03412    0.03273
  0   318     -4.99739    0.02375

  1   315     -5.31216    0.32705
  1   316     -5.25499    0.27170
  1   317     -5.24052    0.25619
  1   318     -5.23361    0.24866



Forces in eV/Ang:
  0 O    -0.00000    0.00454    0.78529
  1 Mo    0.00000   -0.01674   -3.08670
  2 Mo    0.00000   -0.00142    2.36890
  3 O     2.47562    0.00105   -0.42580
  4 O    -2.47562    0.00105   -0.42580
  5 O    -0.00000    0.00829    2.34465
  6 O     0.00000   -0.00249   -3.05601
  7 Mo    0.00000   -0.19363    0.14518
  8 Mo   -0.00000    0.00997   -0.66677
  9 O     2.62397    0.01593   -0.21812
 10 O    -2.62397    0.01593   -0.21812
 11 O    -0.00000    0.00717    2.32534
 12 O     0.00000   -0.07276   -0.05760
 13 Mo    0.00000   -0.04206    0.05392
 14 Mo   -0.00000    0.01051    0.01662
 15 O     0.00239   -0.01636    0.02205
 16 O    -0.00239   -0.01636    0.02205
 17 O    -0.00000    0.28502   -0.82343
 18 O     0.00000   -0.02892    0.06593
 19 Mo   -0.00000    0.03851    0.12853
 20 Mo    0.00000   -1.60960   -0.46298
 21 O    -0.20609    0.02698    0.09655
 22 O     0.20609    0.02698    0.09655
 23 O    -0.00000    0.03782   -0.24066
 24 O     0.00000   -0.00335    0.79031
 25 Mo    0.00000   -0.01213   -3.09727
 26 Mo    0.00000   -0.00224    2.36065
 27 O     2.47372   -0.00075   -0.42710
 28 O    -2.47372   -0.00075   -0.42710
 29 O    -0.00000    0.00758    2.33337
 30 O     0.00000   -0.00688   -3.02584
 31 Mo   -0.00000    0.20830    0.14110
 32 Mo    0.00000   -0.02767   -0.51338
 33 O     2.61099   -0.01724   -0.22290
 34 O    -2.61099   -0.01724   -0.22290
 35 O    -0.00000    0.06336    2.32251
 36 O    -0.00000    0.06779   -0.06440
 37 Mo   -0.00000    0.04481    0.25490
 38 Mo    0.00000    0.00074    0.01244
 39 O     0.04176    0.01831    0.01231
 40 O    -0.04176    0.01831    0.01231
 41 O     0.00000   -0.30935   -1.02700
 42 O    -0.00000    0.03646   -0.03234
 43 Mo    0.00000   -0.12581    0.11491
 44 Mo   -0.00000    0.49982    2.37137
 45 O     0.71750   -0.15287   -1.63747
 46 O    -0.71750   -0.15287   -1.63747
 47 O    -0.00000    0.12374   -0.17277
 48 O    -0.00000    0.00180    0.77508
 49 Mo   -0.00000    0.02006   -3.08722
 50 Mo   -0.00000    0.00173    2.36026
 51 O     2.46573    0.00104   -0.42686
 52 O    -2.46573    0.00104   -0.42686
 53 O     0.00000   -0.00589    2.35199
 54 O    -0.00000    0.00843   -3.03026
 55 Mo   -0.00000    0.00301    0.38135
 56 Mo   -0.00000    0.01627   -0.55830
 57 O     2.60969    0.00781   -0.24531
 58 O    -2.60969    0.00781   -0.24531
 59 O     0.00000   -0.06069    2.31586
 60 O    -0.00000    0.01248   -0.02897
 61 Mo    0.00000   -0.11410    0.13905
 62 Mo    0.00000   -0.02110    0.02301
 63 O     0.01882   -0.01957   -0.00118
 64 O    -0.01882   -0.01957   -0.00118
 65 O    -0.00000    0.08211   -0.02733
 66 O    -0.00000    0.01051   -0.04612
 67 Mo    0.00000   -0.07525    0.33707
 68 Mo   -0.00000    0.19661    0.23908
 69 O     0.03957    0.23188   -0.25297
 70 O    -0.03957    0.23188   -0.25297
 71 O     0.00000   -0.12487   -0.17648
 72 N    -0.00000    4.26675    1.35682
 73 N     0.00000   -3.45804    1.74708

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.979013   24.427343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.186669   24.378998    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:02  -3.22   +inf  -628.226802    3      1      
iter:   2  05:48:12  -3.02  -2.78  -629.181310    3      1      
iter:   3  05:51:20  -3.11  -2.06  -628.361048    3      1      
iter:   4  05:54:29  -3.78  -2.48  -628.202349    3      1      
iter:   5  05:57:37  -4.09  -2.84  -628.160583    3      1      
iter:   6  06:00:47  -4.76  -3.60  -628.159950    3      1      
iter:   7  06:03:55  -4.90  -3.83  -628.159126    3      1      
iter:   8  06:07:04  -4.93  -3.79  -628.159671    2      1      
iter:   9  06:10:13  -5.02  -4.01  -628.157982    2      1      
iter:  10  06:13:22  -5.22  -3.66  -628.160164    2      1      
iter:  11  06:16:31  -5.55  -3.92  -628.159153    2      1      
iter:  12  06:19:41  -5.75  -4.44  -628.158609    2      1      
iter:  13  06:22:51  -6.04  -4.23  -628.159007    2      1      
iter:  14  06:25:42  -6.67  -4.75  -628.159018    2      1      
iter:  15  06:28:32  -7.06  -4.79  -628.158935    2      1      
iter:  16  06:31:23  -6.99  -4.63  -628.159075    2      1      
iter:  17  06:34:13  -7.29  -5.02  -628.159040    2      1      
iter:  18  06:36:54  -7.50  -5.03  -628.159085    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243205, -43.381428, -0.379636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.957844
Potential:     -418.132625
External:        +0.000000
XC:            -434.771630
Entropy (-ST):   -1.333978
Local:          +12.454315
--------------------------
Free energy:   -628.826074
Extrapolated:  -628.159085

Fermi level: -5.22442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.13121    0.06278
  0   316     -5.09741    0.04872
  0   317     -5.04970    0.03298
  0   318     -5.01191    0.02371

  1   315     -5.32683    0.32701
  1   316     -5.26931    0.27128
  1   317     -5.25506    0.25601
  1   318     -5.25158    0.25222



Forces in eV/Ang:
  0 O    -0.00000    0.00466    0.78643
  1 Mo    0.00000   -0.01629   -3.08733
  2 Mo    0.00000   -0.00142    2.36826
  3 O     2.47513    0.00106   -0.42591
  4 O    -2.47513    0.00106   -0.42591
  5 O    -0.00000    0.00835    2.34307
  6 O     0.00000   -0.00234   -3.05658
  7 Mo    0.00000   -0.19363    0.14488
  8 Mo   -0.00000    0.01030   -0.66549
  9 O     2.62413    0.01576   -0.21817
 10 O    -2.62413    0.01576   -0.21817
 11 O    -0.00000    0.00698    2.32478
 12 O     0.00000   -0.07317   -0.06094
 13 Mo    0.00000   -0.04797    0.05450
 14 Mo   -0.00000    0.01024    0.01662
 15 O     0.00190   -0.01755    0.02119
 16 O    -0.00190   -0.01755    0.02119
 17 O    -0.00000    0.29557   -0.86960
 18 O     0.00000   -0.03039    0.06754
 19 Mo   -0.00000    0.03810    0.13293
 20 Mo    0.00000   -1.64139   -0.43136
 21 O    -0.20754    0.02146    0.09138
 22 O     0.20754    0.02146    0.09138
 23 O    -0.00000    0.03846   -0.24981
 24 O     0.00000   -0.00326    0.79195
 25 Mo    0.00000   -0.01305   -3.09827
 26 Mo    0.00000   -0.00226    2.35999
 27 O     2.47326   -0.00076   -0.42718
 28 O    -2.47326   -0.00076   -0.42718
 29 O    -0.00000    0.00776    2.33141
 30 O     0.00000   -0.00697   -3.02665
 31 Mo   -0.00000    0.20822    0.14049
 32 Mo    0.00000   -0.02837   -0.51107
 33 O     2.61106   -0.01714   -0.22298
 34 O    -2.61106   -0.01714   -0.22298
 35 O    -0.00000    0.06328    2.32314
 36 O    -0.00000    0.06809   -0.06846
 37 Mo   -0.00000    0.04426    0.26675
 38 Mo    0.00000    0.00094    0.01365
 39 O     0.04295    0.01929    0.01149
 40 O    -0.04295    0.01929    0.01149
 41 O     0.00000   -0.31872   -1.06221
 42 O    -0.00000    0.03856   -0.03536
 43 Mo    0.00000   -0.12974    0.11637
 44 Mo   -0.00000    0.48748    2.45362
 45 O     0.76502   -0.15331   -1.68568
 46 O    -0.76502   -0.15331   -1.68568
 47 O    -0.00000    0.13271   -0.18088
 48 O    -0.00000    0.00170    0.77653
 49 Mo   -0.00000    0.02041   -3.08828
 50 Mo   -0.00000    0.00167    2.35947
 51 O     2.46531    0.00108   -0.42693
 52 O    -2.46531    0.00108   -0.42693
 53 O     0.00000   -0.00609    2.35018
 54 O    -0.00000    0.00853   -3.03094
 55 Mo   -0.00000    0.00304    0.38074
 56 Mo   -0.00000    0.01676   -0.55722
 57 O     2.60966    0.00783   -0.24532
 58 O    -2.60966    0.00783   -0.24532
 59 O     0.00000   -0.06058    2.31647
 60 O    -0.00000    0.01381   -0.03120
 61 Mo    0.00000   -0.11190    0.14385
 62 Mo    0.00000   -0.02053    0.02213
 63 O     0.01988   -0.01956   -0.00190
 64 O    -0.01988   -0.01956   -0.00190
 65 O    -0.00000    0.08407   -0.02866
 66 O    -0.00000    0.01059   -0.04721
 67 Mo    0.00000   -0.08087    0.35035
 68 Mo   -0.00000    0.20732    0.25200
 69 O     0.04232    0.24072   -0.26122
 70 O    -0.04232    0.24072   -0.26122
 71 O     0.00000   -0.12645   -0.18159
 72 N    -0.00000    4.61469    1.32185
 73 N     0.00000   -3.78673    1.80928

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.960666   24.401579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.190750   24.339207    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:43:41  -2.22   +inf  -628.250740    4      1      
iter:   2  06:46:45  -2.40  -2.47  -631.219381    35     1      
iter:   3  06:49:47  -2.40  -1.81  -629.752414    3      1      
iter:   4  06:52:49  -3.06  -1.99  -628.134186    3      1      
iter:   5  06:55:52  -3.19  -2.50  -627.956728    3      1      
iter:   6  06:58:54  -3.65  -3.10  -627.945081    3      1      
iter:   7  07:01:56  -4.04  -3.28  -627.942961    3      1      
iter:   8  07:04:58  -4.13  -3.29  -627.942829    3      1      
iter:   9  07:08:00  -4.05  -3.38  -627.938011    2      1      
iter:  10  07:11:01  -4.28  -3.43  -627.938721    2      1      
iter:  11  07:14:03  -4.46  -3.74  -627.938343    3      1      
iter:  12  07:17:04  -4.76  -3.86  -627.937647    2      1      
iter:  13  07:20:06  -4.98  -3.78  -627.939560    2      1      
iter:  14  07:23:08  -5.38  -3.83  -627.937978    2      1      
iter:  15  07:26:11  -5.78  -4.18  -627.938192    2      1      
iter:  16  07:29:04  -6.30  -4.20  -627.938147    2      1      
iter:  17  07:32:08  -6.19  -4.21  -627.938282    2      1      
iter:  18  07:34:55  -6.30  -4.30  -627.938272    2      1      
iter:  19  07:37:42  -6.53  -4.40  -627.938085    2      1      
iter:  20  07:40:30  -6.96  -4.64  -627.938415    2      1      
iter:  21  07:43:17  -6.92  -4.42  -627.937917    2      1      
iter:  22  07:46:04  -7.15  -4.51  -627.938184    2      1      
iter:  23  07:48:51  -7.29  -4.78  -627.938079    2      1      
iter:  24  07:51:39  -7.19  -4.93  -627.938093    2      1      
iter:  25  07:54:26  -7.40  -5.02  -627.938165    2      1      
iter:  26  07:57:04  -7.77  -4.89  -627.938098    2      1      

Converged after 26 iterations.

Dipole moment: (-59.243256, -43.355922, -0.427100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.328230
Potential:     -417.459893
External:        +0.000000
XC:            -434.595379
Entropy (-ST):   -1.331771
Local:          +12.454830
--------------------------
Free energy:   -628.603983
Extrapolated:  -627.938098

Fermi level: -5.26982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.17540    0.06223
  0   316     -5.14316    0.04885
  0   317     -5.09727    0.03359
  0   318     -5.05696    0.02363

  1   315     -5.37229    0.32706
  1   316     -5.31725    0.27395
  1   317     -5.30517    0.26109
  1   318     -5.29996    0.25545



Forces in eV/Ang:
  0 O    -0.00000    0.00506    0.78721
  1 Mo    0.00000   -0.01491   -3.08768
  2 Mo    0.00000   -0.00143    2.36784
  3 O     2.47537    0.00108   -0.42533
  4 O    -2.47537    0.00108   -0.42533
  5 O    -0.00000    0.00854    2.34103
  6 O     0.00000   -0.00184   -3.05621
  7 Mo    0.00000   -0.19362    0.14501
  8 Mo   -0.00000    0.01144   -0.66191
  9 O     2.62417    0.01480   -0.21823
 10 O    -2.62417    0.01480   -0.21823
 11 O    -0.00000    0.00644    2.32281
 12 O     0.00000   -0.07351   -0.07063
 13 Mo    0.00000   -0.06735    0.06241
 14 Mo   -0.00000    0.01005    0.01873
 15 O     0.00119   -0.02054    0.02073
 16 O    -0.00119   -0.02054    0.02073
 17 O    -0.00000    0.33430   -1.02211
 18 O     0.00000   -0.03620    0.07516
 19 Mo   -0.00000    0.03682    0.14350
 20 Mo    0.00000   -1.76285   -0.34046
 21 O    -0.21016    0.00166    0.06679
 22 O     0.21016    0.00166    0.06679
 23 O    -0.00000    0.04153   -0.27674
 24 O     0.00000   -0.00308    0.79417
 25 Mo    0.00000   -0.01578   -3.09977
 26 Mo    0.00000   -0.00237    2.35952
 27 O     2.47363   -0.00078   -0.42648
 28 O    -2.47363   -0.00078   -0.42648
 29 O    -0.00000    0.00828    2.32872
 30 O     0.00000   -0.00723   -3.02698
 31 Mo   -0.00000    0.20787    0.13982
 32 Mo    0.00000   -0.03033   -0.50434
 33 O     2.61090   -0.01657   -0.22321
 34 O    -2.61090   -0.01657   -0.22321
 35 O    -0.00000    0.06325    2.32432
 36 O    -0.00000    0.06906   -0.08166
 37 Mo   -0.00000    0.04002    0.30875
 38 Mo   -0.00000    0.00246    0.02152
 39 O     0.04703    0.02171    0.01079
 40 O    -0.04703    0.02171    0.01079
 41 O     0.00000   -0.34667   -1.17521
 42 O    -0.00000    0.04660   -0.04764
 43 Mo    0.00000   -0.14213    0.11414
 44 Mo   -0.00000    0.45575    2.70492
 45 O     0.93732   -0.15410   -1.85416
 46 O    -0.93732   -0.15410   -1.85416
 47 O    -0.00000    0.16043   -0.20301
 48 O    -0.00000    0.00150    0.77826
 49 Mo   -0.00000    0.02139   -3.08975
 50 Mo   -0.00000    0.00152    2.35861
 51 O     2.46580    0.00124   -0.42621
 52 O    -2.46580    0.00124   -0.42621
 53 O     0.00000   -0.00672    2.34777
 54 O    -0.00000    0.00877   -3.03069
 55 Mo   -0.00000    0.00327    0.38031
 56 Mo   -0.00000    0.01794   -0.55411
 57 O     2.60884    0.00808   -0.24526
 58 O    -2.60884    0.00808   -0.24526
 59 O     0.00000   -0.06065    2.31750
 60 O    -0.00000    0.01809   -0.03906
 61 Mo    0.00000   -0.10291    0.16143
 62 Mo    0.00000   -0.02009    0.02151
 63 O     0.02263   -0.01952   -0.00282
 64 O    -0.02263   -0.01952   -0.00282
 65 O    -0.00000    0.08960   -0.02855
 66 O    -0.00000    0.01055   -0.04927
 67 Mo    0.00000   -0.09793    0.38965
 68 Mo   -0.00000    0.23921    0.28587
 69 O     0.05223    0.27126   -0.29403
 70 O    -0.05223    0.27126   -0.29403
 71 O     0.00000   -0.13120   -0.19702
 72 N    -0.00000    5.49003    1.50145
 73 N     0.00000   -4.53438    2.07127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.975771   24.419909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.189074   24.370004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:51  -2.54   +inf  -628.297370    4      1      
iter:   2  08:06:54  -2.45  -2.52  -631.375644    4      1      
iter:   3  08:09:56  -2.67  -1.85  -628.570793    3      1      
iter:   4  08:12:59  -3.23  -2.23  -628.240583    3      1      
iter:   5  08:16:00  -3.44  -2.60  -628.127863    4      1      
iter:   6  08:19:03  -3.91  -3.13  -628.115781    3      1      
iter:   7  08:22:05  -3.84  -3.25  -628.109838    3      1      
iter:   8  08:24:58  -4.01  -3.56  -628.115359    3      1      
iter:   9  08:28:01  -4.50  -3.32  -628.108553    3      1      
iter:  10  08:31:03  -4.49  -3.32  -628.113314    2      1      
iter:  11  08:34:07  -4.55  -3.40  -628.109451    3      1      
iter:  12  08:37:09  -4.77  -3.73  -628.107751    3      1      
iter:  13  08:40:11  -4.87  -3.73  -628.108098    3      1      
iter:  14  08:43:13  -5.35  -4.21  -628.108690    2      1      
iter:  15  08:46:16  -5.66  -4.12  -628.107624    2      1      
iter:  16  08:49:18  -6.10  -4.02  -628.107960    2      1      
iter:  17  08:51:56  -6.13  -4.24  -628.108281    2      1      
iter:  18  08:54:43  -6.35  -4.40  -628.108427    2      1      
iter:  19  08:57:31  -6.46  -4.52  -628.108579    2      1      
iter:  20  09:00:19  -6.78  -4.41  -628.108156    2      1      
iter:  21  09:03:07  -7.18  -4.63  -628.108394    2      1      
iter:  22  09:05:55  -7.48  -4.80  -628.108236    1      1      

Converged after 22 iterations.

Dipole moment: (-59.243190, -43.375109, -0.392750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.822469
Potential:     -417.996619
External:        +0.000000
XC:            -434.728475
Entropy (-ST):   -1.333568
Local:          +12.461173
--------------------------
Free energy:   -628.775020
Extrapolated:  -628.108236

Fermi level: -5.23639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.14271    0.06257
  0   316     -5.10976    0.04887
  0   317     -5.06243    0.03319
  0   318     -5.02386    0.02370

  1   315     -5.33901    0.32719
  1   316     -5.28154    0.27156
  1   317     -5.26680    0.25575
  1   318     -5.26613    0.25503



Forces in eV/Ang:
  0 O    -0.00000    0.00475    0.78700
  1 Mo    0.00000   -0.01619   -3.08614
  2 Mo    0.00000   -0.00143    2.36970
  3 O     2.47583    0.00107   -0.42528
  4 O    -2.47583    0.00107   -0.42528
  5 O    -0.00000    0.00841    2.34273
  6 O     0.00000   -0.00227   -3.05600
  7 Mo    0.00000   -0.19351    0.14514
  8 Mo   -0.00000    0.01069   -0.66369
  9 O     2.62405    0.01544   -0.21787
 10 O    -2.62405    0.01544   -0.21787
 11 O    -0.00000    0.00692    2.32452
 12 O     0.00000   -0.07354   -0.06325
 13 Mo    0.00000   -0.05257    0.05786
 14 Mo   -0.00000    0.01035    0.01775
 15 O     0.00188   -0.01805    0.02153
 16 O    -0.00188   -0.01805    0.02153
 17 O    -0.00000    0.30753   -0.90136
 18 O     0.00000   -0.03175    0.06956
 19 Mo   -0.00000    0.03788    0.13570
 20 Mo    0.00000   -1.67831   -0.40122
 21 O    -0.20797    0.01666    0.08516
 22 O     0.20797    0.01666    0.08516
 23 O    -0.00000    0.04033   -0.25484
 24 O     0.00000   -0.00326    0.79271
 25 Mo    0.00000   -0.01349   -3.09735
 26 Mo    0.00000   -0.00226    2.36142
 27 O     2.47398   -0.00077   -0.42654
 28 O    -2.47398   -0.00077   -0.42654
 29 O    -0.00000    0.00780    2.33114
 30 O     0.00000   -0.00703   -3.02616
 31 Mo   -0.00000    0.20801    0.14062
 32 Mo    0.00000   -0.02882   -0.50869
 33 O     2.61102   -0.01694   -0.22281
 34 O    -2.61102   -0.01694   -0.22281
 35 O    -0.00000    0.06330    2.32346
 36 O    -0.00000    0.06911   -0.07182
 37 Mo   -0.00000    0.04273    0.27895
 38 Mo    0.00000    0.00109    0.01651
 39 O     0.04397    0.01975    0.01186
 40 O    -0.04397    0.01975    0.01186
 41 O     0.00000   -0.32636   -1.08712
 42 O    -0.00000    0.03997   -0.03810
 43 Mo    0.00000   -0.13157    0.11634
 44 Mo   -0.00000    0.48583    2.51460
 45 O     0.80251   -0.15284   -1.72599
 46 O    -0.80251   -0.15284   -1.72599
 47 O    -0.00000    0.13788   -0.18574
 48 O    -0.00000    0.00169    0.77714
 49 Mo   -0.00000    0.02068   -3.08728
 50 Mo   -0.00000    0.00163    2.36082
 51 O     2.46606    0.00111   -0.42628
 52 O    -2.46606    0.00111   -0.42628
 53 O     0.00000   -0.00619    2.34999
 54 O    -0.00000    0.00860   -3.03036
 55 Mo   -0.00000    0.00308    0.38082
 56 Mo   -0.00000    0.01693   -0.55590
 57 O     2.60952    0.00793   -0.24502
 58 O    -2.60952    0.00793   -0.24502
 59 O     0.00000   -0.06066    2.31665
 60 O    -0.00000    0.01432   -0.03288
 61 Mo    0.00000   -0.10844    0.14708
 62 Mo    0.00000   -0.02041    0.02292
 63 O     0.02017   -0.01961   -0.00190
 64 O    -0.02017   -0.01961   -0.00190
 65 O    -0.00000    0.08473   -0.02712
 66 O    -0.00000    0.01084   -0.04791
 67 Mo    0.00000   -0.08485    0.36030
 68 Mo   -0.00000    0.21271    0.25820
 69 O     0.04355    0.24679   -0.26890
 70 O    -0.04355    0.24679   -0.26890
 71 O     0.00000   -0.12784   -0.18547
 72 N    -0.00000    4.86968    1.37124
 73 N     0.00000   -4.00122    1.87001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.976340   24.418120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.190299   24.369411    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:44  -4.68   +inf  -628.130307    3      1      
iter:   2  09:15:47  -3.41  -2.96  -628.628444    3      1      
iter:   3  09:18:39  -3.64  -2.20  -628.106558    3      1      
iter:   4  09:21:42  -4.34  -3.50  -628.104859    3      1      
iter:   5  09:24:44  -4.95  -3.71  -628.103545    2      1      
iter:   6  09:27:46  -5.37  -4.07  -628.102784    2      1      
iter:   7  09:30:48  -5.67  -4.75  -628.102632    2      1      
iter:   8  09:33:50  -5.96  -4.75  -628.102637    2      1      
iter:   9  09:36:52  -6.26  -4.85  -628.102662    2      1      
iter:  10  09:39:54  -6.49  -4.95  -628.102822    2      1      
iter:  11  09:42:56  -6.96  -4.79  -628.102547    2      1      
iter:  12  09:45:44  -7.00  -4.67  -628.102738    2      1      
iter:  13  09:48:23  -7.29  -5.11  -628.102706    2      1      
iter:  14  09:51:10  -7.55  -5.36  -628.102681    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243274, -43.374436, -0.394168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.774902
Potential:     -417.943046
External:        +0.000000
XC:            -434.723204
Entropy (-ST):   -1.333333
Local:          +12.455333
--------------------------
Free energy:   -628.769347
Extrapolated:  -628.102681

Fermi level: -5.23819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.14447    0.06255
  0   316     -5.11141    0.04881
  0   317     -5.06448    0.03326
  0   318     -5.02558    0.02369

  1   315     -5.34067    0.32707
  1   316     -5.28366    0.27189
  1   317     -5.26857    0.25572
  1   318     -5.26829    0.25541



Forces in eV/Ang:
  0 O    -0.00000    0.00476    0.78650
  1 Mo    0.00000   -0.01633   -3.08716
  2 Mo    0.00000   -0.00144    2.36845
  3 O     2.47546    0.00106   -0.42556
  4 O    -2.47546    0.00106   -0.42556
  5 O    -0.00000    0.00841    2.34275
  6 O     0.00000   -0.00225   -3.05629
  7 Mo    0.00000   -0.19369    0.14519
  8 Mo   -0.00000    0.01087   -0.66380
  9 O     2.62381    0.01537   -0.21808
 10 O    -2.62381    0.01537   -0.21808
 11 O    -0.00000    0.00689    2.32412
 12 O     0.00000   -0.07376   -0.06430
 13 Mo    0.00000   -0.05211    0.05934
 14 Mo   -0.00000    0.01030    0.01745
 15 O     0.00190   -0.01814    0.02130
 16 O    -0.00190   -0.01814    0.02130
 17 O    -0.00000    0.31230   -0.91146
 18 O     0.00000   -0.03178    0.07033
 19 Mo   -0.00000    0.03808    0.13628
 20 Mo    0.00000   -1.69011   -0.40151
 21 O    -0.20749    0.01452    0.08320
 22 O     0.20749    0.01452    0.08320
 23 O    -0.00000    0.03962   -0.25710
 24 O     0.00000   -0.00329    0.79215
 25 Mo    0.00000   -0.01336   -3.09844
 26 Mo    0.00000   -0.00226    2.36014
 27 O     2.47361   -0.00076   -0.42682
 28 O    -2.47361   -0.00076   -0.42682
 29 O    -0.00000    0.00774    2.33130
 30 O     0.00000   -0.00704   -3.02643
 31 Mo   -0.00000    0.20816    0.14064
 32 Mo    0.00000   -0.02889   -0.50895
 33 O     2.61079   -0.01693   -0.22304
 34 O    -2.61079   -0.01693   -0.22304
 35 O    -0.00000    0.06334    2.32327
 36 O    -0.00000    0.06980   -0.07289
 37 Mo   -0.00000    0.04205    0.28081
 38 Mo    0.00000    0.00149    0.01619
 39 O     0.04416    0.01980    0.01163
 40 O    -0.04416    0.01980    0.01163
 41 O     0.00000   -0.32878   -1.09534
 42 O    -0.00000    0.04045   -0.03901
 43 Mo    0.00000   -0.13156    0.11649
 44 Mo   -0.00000    0.49298    2.51912
 45 O     0.80503   -0.15133   -1.73302
 46 O    -0.80503   -0.15133   -1.73302
 47 O    -0.00000    0.13845   -0.18707
 48 O    -0.00000    0.00172    0.77658
 49 Mo   -0.00000    0.02069   -3.08827
 50 Mo   -0.00000    0.00164    2.35949
 51 O     2.46571    0.00112   -0.42656
 52 O    -2.46571    0.00112   -0.42656
 53 O     0.00000   -0.00614    2.35015
 54 O    -0.00000    0.00859   -3.03057
 55 Mo   -0.00000    0.00311    0.38104
 56 Mo   -0.00000    0.01681   -0.55642
 57 O     2.60939    0.00797   -0.24525
 58 O    -2.60939    0.00797   -0.24525
 59 O     0.00000   -0.06067    2.31642
 60 O    -0.00000    0.01411   -0.03345
 61 Mo    0.00000   -0.10757    0.14733
 62 Mo    0.00000   -0.02080    0.02281
 63 O     0.02021   -0.01953   -0.00187
 64 O    -0.02021   -0.01953   -0.00187
 65 O    -0.00000    0.08385   -0.02791
 66 O    -0.00000    0.01056   -0.04849
 67 Mo    0.00000   -0.08455    0.36261
 68 Mo   -0.00000    0.21170    0.26011
 69 O     0.04367    0.24809   -0.27070
 70 O    -0.04367    0.24809   -0.27070
 71 O     0.00000   -0.12763   -0.18626
 72 N    -0.00000    4.88775    1.38460
 73 N     0.00000   -4.01425    1.84984

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.987840   24.379809    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.219985   24.345587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:57:57  -2.25   +inf  -628.047674    3      1      
iter:   2  10:01:01  -2.76  -2.76  -628.683887    4      1      
iter:   3  10:04:03  -2.77  -2.13  -628.945140    3      1      
iter:   4  10:07:06  -3.33  -2.11  -628.012869    3      1      
iter:   5  10:10:08  -3.43  -2.72  -627.939277    3      1      
iter:   6  10:13:10  -3.95  -3.40  -627.936620    3      1      
iter:   7  10:16:01  -4.16  -3.33  -627.935533    3      1      
iter:   8  10:19:02  -4.41  -3.35  -627.936999    3      1      
iter:   9  10:22:03  -4.32  -3.48  -627.931804    3      1      
iter:  10  10:25:04  -4.47  -3.40  -627.934020    2      1      
iter:  11  10:28:04  -4.64  -3.78  -627.932813    3      1      
iter:  12  10:31:05  -5.02  -3.99  -627.931889    2      1      
iter:  13  10:34:05  -5.32  -3.78  -627.932966    3      1      
iter:  14  10:37:06  -5.84  -4.20  -627.933123    2      1      
iter:  15  10:40:06  -6.03  -4.24  -627.932238    2      1      
iter:  16  10:42:43  -6.06  -4.02  -627.932724    2      1      
iter:  17  10:45:31  -6.35  -4.46  -627.932746    2      1      
iter:  18  10:48:19  -6.52  -4.58  -627.932671    2      1      
iter:  19  10:51:07  -6.59  -4.56  -627.933023    2      1      
iter:  20  10:53:55  -7.21  -4.63  -627.932894    2      1      
iter:  21  10:56:42  -7.56  -4.91  -627.932854    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243680, -43.357947, -0.439989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.679690
Potential:     -417.726196
External:        +0.000000
XC:            -434.677249
Entropy (-ST):   -1.329222
Local:          +12.455513
--------------------------
Free energy:   -628.597465
Extrapolated:  -627.932854

Fermi level: -5.28191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.18590    0.06152
  0   316     -5.15535    0.04889
  0   317     -5.11288    0.03461
  0   318     -5.06889    0.02360

  1   315     -5.38445    0.32713
  1   316     -5.33858    0.28356
  1   317     -5.31558    0.25928
  1   318     -5.31122    0.25456



Forces in eV/Ang:
  0 O    -0.00000    0.00497    0.79033
  1 Mo    0.00000   -0.01858   -3.08782
  2 Mo    0.00000   -0.00151    2.36837
  3 O     2.47547    0.00101   -0.42510
  4 O    -2.47547    0.00101   -0.42510
  5 O    -0.00000    0.00833    2.33724
  6 O     0.00000   -0.00202   -3.05719
  7 Mo    0.00000   -0.19402    0.14478
  8 Mo   -0.00000    0.01388   -0.65514
  9 O     2.62197    0.01403   -0.21776
 10 O    -2.62197    0.01403   -0.21776
 11 O    -0.00000    0.00652    2.32372
 12 O     0.00000   -0.07622   -0.07903
 13 Mo    0.00000   -0.06187    0.08533
 14 Mo   -0.00000    0.00941    0.01653
 15 O     0.00216   -0.01977    0.01818
 16 O    -0.00216   -0.01977    0.01818
 17 O    -0.00000    0.39256   -1.05035
 18 O     0.00000   -0.03465    0.07661
 19 Mo   -0.00000    0.03633    0.15647
 20 Mo    0.00000   -1.88256   -0.24862
 21 O    -0.20405   -0.02002    0.06041
 22 O     0.20405   -0.02002    0.06041
 23 O    -0.00000    0.03703   -0.28409
 24 O     0.00000   -0.00366    0.79472
 25 Mo    0.00000   -0.01134   -3.10021
 26 Mo    0.00000   -0.00207    2.35962
 27 O     2.47358   -0.00073   -0.42644
 28 O    -2.47358   -0.00073   -0.42644
 29 O    -0.00000    0.00689    2.32795
 30 O     0.00000   -0.00748   -3.02676
 31 Mo   -0.00000    0.20826    0.13925
 32 Mo    0.00000   -0.03065   -0.50214
 33 O     2.60980   -0.01614   -0.22349
 34 O    -2.60980   -0.01614   -0.22349
 35 O    -0.00000    0.06357    2.32459
 36 O    -0.00000    0.08059   -0.08938
 37 Mo   -0.00000    0.03350    0.33833
 38 Mo   -0.00000    0.00361    0.02329
 39 O     0.04974    0.02137    0.00951
 40 O    -0.04974    0.02137    0.00951
 41 O     0.00000   -0.37399   -1.24060
 42 O    -0.00000    0.04465   -0.05033
 43 Mo    0.00000   -0.12241    0.11300
 44 Mo   -0.00000    0.60574    2.71112
 45 O     0.90280   -0.13280   -1.88212
 46 O    -0.90280   -0.13280   -1.88212
 47 O    -0.00000    0.15197   -0.21702
 48 O    -0.00000    0.00206    0.77908
 49 Mo   -0.00000    0.02093   -3.08876
 50 Mo   -0.00000    0.00143    2.35832
 51 O     2.46579    0.00120   -0.42622
 52 O    -2.46579    0.00120   -0.42622
 53 O     0.00000   -0.00542    2.34655
 54 O    -0.00000    0.00871   -3.03079
 55 Mo   -0.00000    0.00321    0.38009
 56 Mo   -0.00000    0.01615   -0.55457
 57 O     2.60978    0.00823   -0.24541
 58 O    -2.60978    0.00823   -0.24541
 59 O     0.00000   -0.06060    2.31762
 60 O     0.00000    0.01060   -0.04104
 61 Mo    0.00000   -0.08311    0.14914
 62 Mo    0.00000   -0.02231    0.02540
 63 O     0.02180   -0.01889   -0.00302
 64 O    -0.02180   -0.01889   -0.00302
 65 O    -0.00000    0.07354   -0.02888
 66 O    -0.00000    0.01157   -0.05697
 67 Mo    0.00000   -0.09349    0.41073
 68 Mo   -0.00000    0.19498    0.30470
 69 O     0.04333    0.27149   -0.29683
 70 O    -0.04333    0.27149   -0.29683
 71 O     0.00000   -0.12922   -0.20733
 72 N    -0.00000    5.52819    1.62684
 73 N     0.00000   -4.60286    1.95277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.982952   24.405132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.200703   24.365004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:28  -2.60   +inf  -628.148023    4      1      
iter:   2  11:06:32  -2.83  -2.75  -629.122823    3      1      
iter:   3  11:09:26  -2.92  -2.10  -628.567452    3      1      
iter:   4  11:12:27  -3.37  -2.21  -628.175149    3      1      
iter:   5  11:15:30  -3.54  -2.61  -628.078074    4      1      
iter:   6  11:18:34  -4.01  -3.23  -628.070858    3      1      
iter:   7  11:21:36  -4.06  -3.47  -628.067919    3      1      
iter:   8  11:24:38  -4.32  -3.72  -628.068010    3      1      
iter:   9  11:27:41  -4.51  -3.75  -628.069718    2      1      
iter:  10  11:30:42  -4.70  -3.51  -628.070691    3      1      
iter:  11  11:33:44  -4.60  -3.07  -628.066478    3      1      
iter:  12  11:36:40  -4.90  -4.06  -628.066540    2      1      
iter:  13  11:39:39  -5.17  -4.09  -628.066425    3      1      
iter:  14  11:42:41  -5.59  -4.13  -628.066226    2      1      
iter:  15  11:45:43  -5.88  -4.22  -628.066775    2      1      
iter:  16  11:48:45  -6.25  -4.30  -628.066392    2      1      
iter:  17  11:51:33  -6.28  -4.43  -628.066423    2      1      
iter:  18  11:54:22  -6.43  -4.58  -628.066450    2      1      
iter:  19  11:57:09  -6.80  -4.66  -628.066323    2      1      
iter:  20  11:59:57  -6.92  -4.51  -628.066583    2      1      
iter:  21  12:02:40  -7.33  -4.83  -628.066527    2      1      
iter:  22  12:05:22  -7.74  -4.87  -628.066483    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243443, -43.371060, -0.406010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.885471
Potential:     -418.002939
External:        +0.000000
XC:            -434.743802
Entropy (-ST):   -1.332203
Local:          +12.460889
--------------------------
Free energy:   -628.732585
Extrapolated:  -628.066483

Fermi level: -5.24924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.15482    0.06223
  0   316     -5.12262    0.04887
  0   317     -5.07715    0.03372
  0   318     -5.03655    0.02367

  1   315     -5.35180    0.32714
  1   316     -5.29761    0.27494
  1   317     -5.28092    0.25713
  1   318     -5.27925    0.25532



Forces in eV/Ang:
  0 O    -0.00000    0.00481    0.78796
  1 Mo    0.00000   -0.01742   -3.08677
  2 Mo    0.00000   -0.00148    2.36943
  3 O     2.47577    0.00104   -0.42512
  4 O    -2.47577    0.00104   -0.42512
  5 O    -0.00000    0.00840    2.34070
  6 O     0.00000   -0.00227   -3.05637
  7 Mo    0.00000   -0.19370    0.14531
  8 Mo   -0.00000    0.01193   -0.66019
  9 O     2.62305    0.01495   -0.21759
 10 O    -2.62305    0.01495   -0.21759
 11 O    -0.00000    0.00688    2.32440
 12 O     0.00000   -0.07482   -0.06874
 13 Mo    0.00000   -0.05370    0.06877
 14 Mo   -0.00000    0.01003    0.01759
 15 O     0.00207   -0.01839    0.02052
 16 O    -0.00207   -0.01839    0.02052
 17 O    -0.00000    0.34004   -0.94313
 18 O     0.00000   -0.03202    0.07185
 19 Mo   -0.00000    0.03722    0.14117
 20 Mo    0.00000   -1.75977   -0.36501
 21 O    -0.20559    0.00426    0.07548
 22 O     0.20559    0.00426    0.07548
 23 O    -0.00000    0.03990   -0.26154
 24 O     0.00000   -0.00346    0.79299
 25 Mo    0.00000   -0.01226   -3.09833
 26 Mo    0.00000   -0.00217    2.36095
 27 O     2.47388   -0.00075   -0.42643
 28 O    -2.47388   -0.00075   -0.42643
 29 O    -0.00000    0.00732    2.33016
 30 O     0.00000   -0.00717   -3.02623
 31 Mo   -0.00000    0.20817    0.14053
 32 Mo    0.00000   -0.02930   -0.50635
 33 O     2.61044   -0.01667   -0.22287
 34 O    -2.61044   -0.01667   -0.22287
 35 O    -0.00000    0.06338    2.32370
 36 O    -0.00000    0.07421   -0.07780
 37 Mo   -0.00000    0.03835    0.29912
 38 Mo    0.00000    0.00191    0.01868
 39 O     0.04586    0.02016    0.01151
 40 O    -0.04586    0.02016    0.01151
 41 O     0.00000   -0.34169   -1.13036
 42 O    -0.00000    0.04066   -0.04104
 43 Mo    0.00000   -0.12533    0.11620
 44 Mo   -0.00000    0.53951    2.55932
 45 O     0.82216   -0.14302   -1.77246
 46 O    -0.82216   -0.14302   -1.77246
 47 O    -0.00000    0.13870   -0.19338
 48 O    -0.00000    0.00187    0.77738
 49 Mo   -0.00000    0.02074   -3.08771
 50 Mo   -0.00000    0.00158    2.36011
 51 O     2.46601    0.00112   -0.42618
 52 O    -2.46601    0.00112   -0.42618
 53 O     0.00000   -0.00580    2.34891
 54 O    -0.00000    0.00861   -3.03044
 55 Mo   -0.00000    0.00310    0.38092
 56 Mo   -0.00000    0.01630   -0.55543
 57 O     2.60967    0.00806   -0.24494
 58 O    -2.60967    0.00806   -0.24494
 59 O     0.00000   -0.06064    2.31671
 60 O    -0.00000    0.01231   -0.03534
 61 Mo    0.00000   -0.09866    0.14550
 62 Mo    0.00000   -0.02132    0.02494
 63 O     0.02044   -0.01932   -0.00172
 64 O    -0.02044   -0.01932   -0.00172
 65 O    -0.00000    0.07888   -0.02651
 66 O    -0.00000    0.01097   -0.05149
 67 Mo    0.00000   -0.08633    0.37496
 68 Mo   -0.00000    0.20196    0.26923
 69 O     0.04181    0.25195   -0.27681
 70 O    -0.04181    0.25195   -0.27681
 71 O     0.00000   -0.12819   -0.19207
 72 N    -0.00000    4.99855    1.58842
 73 N     0.00000   -4.09725    1.82665

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.979929   24.414983    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.194601   24.368924    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:09  -3.53   +inf  -628.109117    3      1      
iter:   2  12:15:11  -3.82  -3.19  -628.218619    3      1      
iter:   3  12:18:13  -4.26  -2.50  -628.098741    3      1      
iter:   4  12:21:14  -4.36  -3.20  -628.097709    3      1      
iter:   5  12:24:15  -4.59  -3.55  -628.098688    3      1      
iter:   6  12:27:16  -5.14  -3.83  -628.097996    3      1      
iter:   7  12:30:14  -5.47  -4.28  -628.098502    2      1      
iter:   8  12:33:06  -5.63  -4.03  -628.097458    2      1      
iter:   9  12:36:06  -5.72  -4.11  -628.097876    2      1      
iter:  10  12:39:06  -5.88  -4.48  -628.098088    2      1      
iter:  11  12:42:06  -6.13  -4.47  -628.097921    2      1      
iter:  12  12:45:07  -6.59  -4.84  -628.098011    2      1      
iter:  13  12:48:07  -7.06  -4.70  -628.097829    2      1      
iter:  14  12:51:08  -7.54  -4.86  -628.097849    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243304, -43.374133, -0.396816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.772094
Potential:     -417.937535
External:        +0.000000
XC:            -434.728138
Entropy (-ST):   -1.333018
Local:          +12.462238
--------------------------
Free energy:   -628.764359
Extrapolated:  -628.097849

Fermi level: -5.24057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.14663    0.06245
  0   316     -5.11392    0.04886
  0   317     -5.06736    0.03340
  0   318     -5.02796    0.02369

  1   315     -5.34315    0.32715
  1   316     -5.28687    0.27277
  1   317     -5.27112    0.25590
  1   318     -5.27083    0.25559



Forces in eV/Ang:
  0 O    -0.00000    0.00476    0.78657
  1 Mo    0.00000   -0.01673   -3.08735
  2 Mo    0.00000   -0.00145    2.36832
  3 O     2.47562    0.00105   -0.42564
  4 O    -2.47562    0.00105   -0.42564
  5 O    -0.00000    0.00837    2.34246
  6 O     0.00000   -0.00229   -3.05638
  7 Mo    0.00000   -0.19369    0.14532
  8 Mo   -0.00000    0.01121   -0.66246
  9 O     2.62370    0.01530   -0.21775
 10 O    -2.62370    0.01530   -0.21775
 11 O    -0.00000    0.00688    2.32444
 12 O     0.00000   -0.07420   -0.06518
 13 Mo    0.00000   -0.05228    0.06246
 14 Mo   -0.00000    0.01004    0.01769
 15 O     0.00198   -0.01801    0.02132
 16 O    -0.00198   -0.01801    0.02132
 17 O    -0.00000    0.31960   -0.91763
 18 O     0.00000   -0.03189    0.07006
 19 Mo   -0.00000    0.03789    0.13851
 20 Mo    0.00000   -1.69869   -0.36672
 21 O    -0.20795    0.01316    0.08388
 22 O     0.20795    0.01316    0.08388
 23 O    -0.00000    0.03952   -0.25869
 24 O     0.00000   -0.00336    0.79195
 25 Mo    0.00000   -0.01291   -3.09870
 26 Mo    0.00000   -0.00222    2.35994
 27 O     2.47375   -0.00076   -0.42692
 28 O    -2.47375   -0.00076   -0.42692
 29 O    -0.00000    0.00762    2.33136
 30 O     0.00000   -0.00708   -3.02636
 31 Mo   -0.00000    0.20818    0.14072
 32 Mo    0.00000   -0.02897   -0.50805
 33 O     2.61080   -0.01689   -0.22280
 34 O    -2.61080   -0.01689   -0.22280
 35 O    -0.00000    0.06333    2.32348
 36 O    -0.00000    0.07114   -0.07382
 37 Mo   -0.00000    0.04119    0.28657
 38 Mo    0.00000    0.00153    0.01722
 39 O     0.04485    0.01979    0.01171
 40 O    -0.04485    0.01979    0.01171
 41 O     0.00000   -0.33238   -1.10694
 42 O    -0.00000    0.04046   -0.03941
 43 Mo    0.00000   -0.12918    0.11726
 44 Mo   -0.00000    0.50739    2.53756
 45 O     0.80183   -0.15021   -1.73844
 46 O    -0.80183   -0.15021   -1.73844
 47 O    -0.00000    0.13825   -0.18900
 48 O    -0.00000    0.00178    0.77639
 49 Mo   -0.00000    0.02068   -3.08835
 50 Mo   -0.00000    0.00162    2.35923
 51 O     2.46587    0.00112   -0.42667
 52 O    -2.46587    0.00112   -0.42667
 53 O     0.00000   -0.00601    2.35015
 54 O    -0.00000    0.00860   -3.03055
 55 Mo   -0.00000    0.00307    0.38110
 56 Mo   -0.00000    0.01662   -0.55597
 57 O     2.60964    0.00798   -0.24498
 58 O    -2.60964    0.00798   -0.24498
 59 O     0.00000   -0.06059    2.31663
 60 O    -0.00000    0.01351   -0.03362
 61 Mo    0.00000   -0.10512    0.14676
 62 Mo    0.00000   -0.02076    0.02407
 63 O     0.02019   -0.01952   -0.00160
 64 O    -0.02019   -0.01952   -0.00160
 65 O    -0.00000    0.08252   -0.02725
 66 O    -0.00000    0.01086   -0.04960
 67 Mo    0.00000   -0.08484    0.36625
 68 Mo   -0.00000    0.20801    0.26496
 69 O     0.04227    0.24798   -0.27009
 70 O    -0.04227    0.24798   -0.27009
 71 O     0.00000   -0.12826   -0.18760
 72 N    -0.00000    4.90821    1.39368
 73 N     0.00000   -4.01751    1.79970

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.980214   24.409692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.197832   24.364710    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:00:51  -3.93   +inf  -628.094862    3      1      
iter:   2  13:03:53  -3.49  -3.01  -628.446347    3      1      
iter:   3  13:06:56  -3.63  -2.27  -628.100501    3      1      
iter:   4  13:09:59  -4.26  -2.94  -628.081647    3      1      
iter:   5  13:13:00  -4.83  -3.20  -628.071171    3      1      
iter:   6  13:16:02  -5.43  -4.17  -628.071182    2      1      
iter:   7  13:19:03  -5.68  -4.31  -628.070777    2      1      
iter:   8  13:22:04  -5.69  -4.22  -628.071181    2      1      
iter:   9  13:24:55  -5.91  -4.34  -628.070521    2      1      
iter:  10  13:27:56  -6.08  -4.20  -628.071325    2      1      
iter:  11  13:30:56  -6.26  -4.27  -628.070940    2      1      
iter:  12  13:33:44  -6.46  -4.87  -628.070818    2      1      
iter:  13  13:36:31  -6.97  -4.73  -628.071080    2      1      
iter:  14  13:39:19  -7.12  -4.56  -628.070900    2      1      
iter:  15  13:42:06  -7.49  -5.14  -628.070949    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243389, -43.371049, -0.403810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.747093
Potential:     -417.892405
External:        +0.000000
XC:            -434.713678
Entropy (-ST):   -1.332435
Local:          +12.454259
--------------------------
Free energy:   -628.737167
Extrapolated:  -628.070949

Fermi level: -5.24756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.15340    0.06235
  0   316     -5.12074    0.04879
  0   317     -5.07498    0.03358
  0   318     -5.03480    0.02365

  1   315     -5.34997    0.32701
  1   316     -5.29490    0.27386
  1   317     -5.27917    0.25705
  1   318     -5.27768    0.25543



Forces in eV/Ang:
  0 O    -0.00000    0.00481    0.78729
  1 Mo    0.00000   -0.01692   -3.08742
  2 Mo    0.00000   -0.00146    2.36837
  3 O     2.47535    0.00106   -0.42541
  4 O    -2.47535    0.00106   -0.42541
  5 O    -0.00000    0.00841    2.34146
  6 O     0.00000   -0.00223   -3.05646
  7 Mo    0.00000   -0.19382    0.14498
  8 Mo   -0.00000    0.01158   -0.66181
  9 O     2.62333    0.01502   -0.21796
 10 O    -2.62333    0.01502   -0.21796
 11 O    -0.00000    0.00683    2.32431
 12 O     0.00000   -0.07462   -0.06741
 13 Mo    0.00000   -0.05375    0.06540
 14 Mo   -0.00000    0.01011    0.01762
 15 O     0.00208   -0.01839    0.02076
 16 O    -0.00208   -0.01839    0.02076
 17 O    -0.00000    0.33148   -0.93900
 18 O     0.00000   -0.03224    0.07189
 19 Mo   -0.00000    0.03806    0.13928
 20 Mo    0.00000   -1.73511   -0.37008
 21 O    -0.20645    0.00736    0.07760
 22 O     0.20645    0.00736    0.07760
 23 O    -0.00000    0.03941   -0.26305
 24 O     0.00000   -0.00342    0.79260
 25 Mo    0.00000   -0.01283   -3.09897
 26 Mo    0.00000   -0.00222    2.36000
 27 O     2.47349   -0.00076   -0.42670
 28 O    -2.47349   -0.00076   -0.42670
 29 O    -0.00000    0.00750    2.33060
 30 O     0.00000   -0.00712   -3.02643
 31 Mo   -0.00000    0.20823    0.14024
 32 Mo    0.00000   -0.02921   -0.50743
 33 O     2.61053   -0.01673   -0.22313
 34 O    -2.61053   -0.01673   -0.22313
 35 O    -0.00000    0.06339    2.32380
 36 O    -0.00000    0.07261   -0.07652
 37 Mo   -0.00000    0.03991    0.29381
 38 Mo    0.00000    0.00179    0.01781
 39 O     0.04540    0.02005    0.01136
 40 O    -0.04540    0.02005    0.01136
 41 O     0.00000   -0.33917   -1.12651
 42 O    -0.00000    0.04108   -0.04087
 43 Mo    0.00000   -0.12926    0.11572
 44 Mo   -0.00000    0.52340    2.55420
 45 O     0.82209   -0.14756   -1.76461
 46 O    -0.82209   -0.14756   -1.76461
 47 O    -0.00000    0.14054   -0.19364
 48 O    -0.00000    0.00182    0.77699
 49 Mo   -0.00000    0.02078   -3.08843
 50 Mo   -0.00000    0.00161    2.35921
 51 O     2.46563    0.00113   -0.42643
 52 O    -2.46563    0.00113   -0.42643
 53 O     0.00000   -0.00595    2.34942
 54 O    -0.00000    0.00861   -3.03056
 55 Mo   -0.00000    0.00313    0.38071
 56 Mo   -0.00000    0.01653   -0.55612
 57 O     2.60943    0.00805   -0.24527
 58 O    -2.60943    0.00805   -0.24527
 59 O     0.00000   -0.06064    2.31684
 60 O    -0.00000    0.01327   -0.03486
 61 Mo    0.00000   -0.10210    0.14770
 62 Mo    0.00000   -0.02109    0.02393
 63 O     0.02055   -0.01937   -0.00182
 64 O    -0.02055   -0.01937   -0.00182
 65 O    -0.00000    0.08123   -0.02774
 66 O    -0.00000    0.01080   -0.05038
 67 Mo    0.00000   -0.08618    0.37188
 68 Mo   -0.00000    0.20678    0.26818
 69 O     0.04350    0.25302   -0.27684
 70 O    -0.04350    0.25302   -0.27684
 71 O     0.00000   -0.12800   -0.19130
 72 N    -0.00000    5.02775    1.52016
 73 N     0.00000   -4.11603    1.82222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.979392   24.407643    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.199647   24.360959    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:53  -4.24   +inf  -628.053131    3      1      
iter:   2  13:51:44  -4.52  -3.56  -628.053633    3      1      
iter:   3  13:54:45  -4.37  -3.14  -628.091269    3      1      
iter:   4  13:57:45  -4.77  -2.85  -628.053717    2      1      
iter:   5  14:00:46  -4.92  -3.43  -628.049327    3      1      
iter:   6  14:03:45  -5.37  -4.28  -628.049386    2      1      
iter:   7  14:06:44  -5.72  -4.47  -628.049106    2      1      
iter:   8  14:09:44  -5.88  -4.21  -628.049510    2      1      
iter:   9  14:12:44  -5.99  -4.62  -628.049423    2      1      
iter:  10  14:15:31  -6.30  -4.73  -628.049345    2      1      
iter:  11  14:18:09  -6.52  -4.54  -628.049433    2      1      
iter:  12  14:20:54  -6.81  -5.03  -628.049405    2      1      
iter:  13  14:23:41  -7.18  -5.18  -628.049479    2      1      
iter:  14  14:26:27  -7.53  -5.01  -628.049395    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243405, -43.368440, -0.409533) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.608234
Potential:     -417.765488
External:        +0.000000
XC:            -434.681037
Entropy (-ST):   -1.332246
Local:          +12.455020
--------------------------
Free energy:   -628.715518
Extrapolated:  -628.049395

Fermi level: -5.25290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.15856    0.06227
  0   316     -5.12625    0.04886
  0   317     -5.08058    0.03366
  0   318     -5.04015    0.02366

  1   315     -5.35542    0.32710
  1   316     -5.30065    0.27429
  1   317     -5.28529    0.25790
  1   318     -5.28293    0.25535



Forces in eV/Ang:
  0 O    -0.00000    0.00484    0.78742
  1 Mo    0.00000   -0.01686   -3.08718
  2 Mo    0.00000   -0.00147    2.36867
  3 O     2.47572    0.00104   -0.42520
  4 O    -2.47572    0.00104   -0.42520
  5 O    -0.00000    0.00844    2.34148
  6 O     0.00000   -0.00220   -3.05615
  7 Mo    0.00000   -0.19376    0.14526
  8 Mo   -0.00000    0.01174   -0.66102
  9 O     2.62338    0.01497   -0.21784
 10 O    -2.62338    0.01497   -0.21784
 11 O    -0.00000    0.00679    2.32415
 12 O     0.00000   -0.07466   -0.06871
 13 Mo    0.00000   -0.05600    0.06634
 14 Mo   -0.00000    0.01010    0.01768
 15 O     0.00198   -0.01869    0.02052
 16 O    -0.00198   -0.01869    0.02052
 17 O    -0.00000    0.33592   -0.95074
 18 O     0.00000   -0.03275    0.07259
 19 Mo   -0.00000    0.03815    0.14126
 20 Mo    0.00000   -1.74150   -0.35144
 21 O    -0.20711    0.00568    0.07498
 22 O     0.20711    0.00568    0.07498
 23 O    -0.00000    0.03987   -0.26544
 24 O     0.00000   -0.00337    0.79284
 25 Mo    0.00000   -0.01301   -3.09883
 26 Mo    0.00000   -0.00221    2.36027
 27 O     2.47387   -0.00075   -0.42648
 28 O    -2.47387   -0.00075   -0.42648
 29 O    -0.00000    0.00752    2.33046
 30 O     0.00000   -0.00718   -3.02621
 31 Mo   -0.00000    0.20814    0.14047
 32 Mo    0.00000   -0.02944   -0.50640
 33 O     2.61053   -0.01672   -0.22303
 34 O    -2.61053   -0.01672   -0.22303
 35 O    -0.00000    0.06336    2.32406
 36 O    -0.00000    0.07281   -0.07797
 37 Mo   -0.00000    0.04017    0.29858
 38 Mo    0.00000    0.00199    0.01886
 39 O     0.04590    0.02029    0.01108
 40 O    -0.04590    0.02029    0.01108
 41 O     0.00000   -0.34320   -1.13905
 42 O    -0.00000    0.04177   -0.04238
 43 Mo    0.00000   -0.13062    0.11681
 44 Mo   -0.00000    0.52497    2.57840
 45 O     0.83809   -0.14888   -1.78125
 46 O    -0.83809   -0.14888   -1.78125
 47 O    -0.00000    0.14322   -0.19521
 48 O    -0.00000    0.00178    0.77719
 49 Mo   -0.00000    0.02086   -3.08833
 50 Mo   -0.00000    0.00159    2.35942
 51 O     2.46602    0.00114   -0.42622
 52 O    -2.46602    0.00114   -0.42622
 53 O     0.00000   -0.00600    2.34927
 54 O    -0.00000    0.00867   -3.03030
 55 Mo   -0.00000    0.00314    0.38094
 56 Mo   -0.00000    0.01666   -0.55557
 57 O     2.60948    0.00807   -0.24511
 58 O    -2.60948    0.00807   -0.24511
 59 O     0.00000   -0.06063    2.31710
 60 O    -0.00000    0.01352   -0.03572
 61 Mo    0.00000   -0.10112    0.14940
 62 Mo    0.00000   -0.02113    0.02400
 63 O     0.02054   -0.01935   -0.00220
 64 O    -0.02054   -0.01935   -0.00220
 65 O    -0.00000    0.08170   -0.02706
 66 O    -0.00000    0.01091   -0.05081
 67 Mo    0.00000   -0.08765    0.37701
 68 Mo   -0.00000    0.20866    0.27116
 69 O     0.04452    0.25658   -0.28080
 70 O    -0.04452    0.25658   -0.28080
 71 O     0.00000   -0.12867   -0.19276
 72 N    -0.00000    5.13024    1.52779
 73 N     0.00000   -4.22476    1.82290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.969750   24.387754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.215410   24.324196    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:33:13  -2.21   +inf  -628.400955    4      1      
iter:   2  14:36:15  -2.12  -2.31  -636.305892    35     1      
iter:   3  14:39:16  -2.20  -1.62  -629.703725    3      1      
iter:   4  14:42:17  -2.93  -1.99  -628.133336    4      1      
iter:   5  14:45:08  -3.10  -2.38  -627.839535    3      1      
iter:   6  14:48:09  -3.67  -3.06  -627.831885    3      1      
iter:   7  14:51:09  -3.80  -3.23  -627.825839    3      1      
iter:   8  14:54:08  -4.00  -3.36  -627.826569    3      1      
iter:   9  14:57:08  -4.05  -3.35  -627.820961    3      1      
iter:  10  15:00:08  -4.29  -3.42  -627.831997    2      1      
iter:  11  15:03:08  -4.38  -3.19  -627.819751    2      1      
iter:  12  15:06:08  -4.51  -3.49  -627.821079    3      1      
iter:  13  15:09:07  -4.67  -3.78  -627.819845    2      1      
iter:  14  15:11:47  -5.00  -3.77  -627.820476    2      1      
iter:  15  15:14:35  -5.45  -4.11  -627.820438    2      1      
iter:  16  15:17:22  -5.82  -4.18  -627.819952    3      1      
iter:  17  15:20:09  -6.00  -3.98  -627.820704    2      1      
iter:  18  15:22:56  -6.34  -4.27  -627.820294    2      1      
iter:  19  15:25:44  -6.51  -4.37  -627.820517    2      1      
iter:  20  15:28:32  -6.70  -4.48  -627.820497    2      1      
iter:  21  15:31:19  -6.83  -4.67  -627.820503    2      1      
iter:  22  15:33:57  -7.08  -4.77  -627.820682    2      1      
iter:  23  15:36:44  -7.66  -4.61  -627.820512    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243573, -43.344455, -0.459793) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.565284
Potential:     -416.762194
External:        +0.000000
XC:            -434.414440
Entropy (-ST):   -1.329300
Local:          +12.455487
--------------------------
Free energy:   -628.485162
Extrapolated:  -627.820512

Fermi level: -5.30080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20509    0.06166
  0   316     -5.17429    0.04891
  0   317     -5.13048    0.03423
  0   318     -5.08773    0.02359

  1   315     -5.40334    0.32712
  1   316     -5.35751    0.28360
  1   317     -5.33664    0.26163
  1   318     -5.33019    0.25465



Forces in eV/Ang:
  0 O    -0.00000    0.00520    0.79098
  1 Mo    0.00000   -0.01601   -3.08765
  2 Mo    0.00000   -0.00144    2.36699
  3 O     2.47547    0.00105   -0.42539
  4 O    -2.47547    0.00105   -0.42539
  5 O    -0.00000    0.00843    2.33744
  6 O     0.00000   -0.00161   -3.05614
  7 Mo    0.00000   -0.19379    0.14548
  8 Mo   -0.00000    0.01308   -0.65539
  9 O     2.62325    0.01410   -0.21750
 10 O    -2.62325    0.01410   -0.21750
 11 O    -0.00000    0.00615    2.32223
 12 O     0.00000   -0.07554   -0.08077
 13 Mo    0.00000   -0.07762    0.07189
 14 Mo   -0.00000    0.00966    0.01640
 15 O     0.00138   -0.02144    0.01915
 16 O    -0.00138   -0.02144    0.01915
 17 O    -0.00000    0.38019   -1.08661
 18 O     0.00000   -0.03809    0.07873
 19 Mo   -0.00000    0.03548    0.15970
 20 Mo    0.00000   -1.81237   -0.14271
 21 O    -0.21153   -0.01389    0.05743
 22 O     0.21153   -0.01389    0.05743
 23 O    -0.00000    0.03977   -0.29588
 24 O     0.00000   -0.00323    0.79728
 25 Mo    0.00000   -0.01492   -3.10040
 26 Mo    0.00000   -0.00225    2.35858
 27 O     2.47374   -0.00076   -0.42658
 28 O    -2.47374   -0.00076   -0.42658
 29 O    -0.00000    0.00792    2.32596
 30 O     0.00000   -0.00742   -3.02661
 31 Mo   -0.00000    0.20789    0.13978
 32 Mo    0.00000   -0.03151   -0.49850
 33 O     2.61024   -0.01619   -0.22284
 34 O    -2.61024   -0.01619   -0.22284
 35 O    -0.00000    0.06333    2.32495
 36 O    -0.00000    0.07425   -0.09251
 37 Mo   -0.00000    0.04004    0.33961
 38 Mo   -0.00000    0.00361    0.02641
 39 O     0.05041    0.02219    0.00979
 40 O    -0.05041    0.02219    0.00979
 41 O     0.00000   -0.38074   -1.28298
 42 O    -0.00000    0.04922   -0.05509
 43 Mo    0.00000   -0.13817    0.11622
 44 Mo   -0.00000    0.53256    2.84702
 45 O     0.99812   -0.15531   -1.93886
 46 O    -0.99812   -0.15531   -1.93886
 47 O    -0.00000    0.17280   -0.22158
 48 O    -0.00000    0.00163    0.78132
 49 Mo   -0.00000    0.02157   -3.08973
 50 Mo   -0.00000    0.00135    2.35717
 51 O     2.46595    0.00130   -0.42631
 52 O    -2.46595    0.00130   -0.42631
 53 O     0.00000   -0.00634    2.34498
 54 O    -0.00000    0.00884   -3.03014
 55 Mo   -0.00000    0.00324    0.38053
 56 Mo   -0.00000    0.01783   -0.55174
 57 O     2.60895    0.00821   -0.24479
 58 O    -2.60895    0.00821   -0.24479
 59 O     0.00000   -0.06054    2.31822
 60 O    -0.00000    0.01697   -0.04331
 61 Mo    0.00000   -0.09039    0.16689
 62 Mo    0.00000   -0.02081    0.02105
 63 O     0.02347   -0.01892   -0.00410
 64 O    -0.02347   -0.01892   -0.00410
 65 O    -0.00000    0.08433   -0.03158
 66 O    -0.00000    0.01174   -0.05309
 67 Mo    0.00000   -0.10647    0.42207
 68 Mo   -0.00000    0.22779    0.31823
 69 O     0.05484    0.29074   -0.31258
 70 O    -0.05484    0.29074   -0.31258
 71 O     0.00000   -0.13200   -0.20961
 72 N    -0.00000    6.00310    1.44442
 73 N     0.00000   -5.09625    2.07103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.975129   24.399041    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.205117   24.347706    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:31  -2.73   +inf  -628.129828    4      1      
iter:   2  15:46:33  -2.54  -2.55  -630.639259    4      1      
iter:   3  15:49:35  -2.69  -1.89  -628.505119    3      1      
iter:   4  15:52:37  -3.23  -2.19  -628.093175    3      1      
iter:   5  15:55:39  -3.49  -2.59  -627.982710    4      1      
iter:   6  15:58:41  -4.01  -3.17  -627.971814    3      1      
iter:   7  16:01:33  -3.94  -3.29  -627.966522    3      1      
iter:   8  16:04:36  -4.10  -3.59  -627.970098    3      1      
iter:   9  16:07:39  -4.60  -3.45  -627.964819    3      1      
iter:  10  16:10:41  -4.61  -3.56  -627.969513    2      1      
iter:  11  16:13:43  -4.66  -3.47  -627.965543    3      1      
iter:  12  16:16:45  -4.90  -3.93  -627.965035    3      1      
iter:  13  16:19:32  -5.08  -3.97  -627.965231    3      1      
iter:  14  16:22:19  -5.57  -4.32  -627.965559    2      1      
iter:  15  16:25:00  -5.87  -4.28  -627.964707    2      1      
iter:  16  16:27:43  -6.30  -4.07  -627.965088    2      1      
iter:  17  16:30:31  -6.30  -4.43  -627.965416    2      1      
iter:  18  16:33:18  -6.51  -4.57  -627.965496    2      1      
iter:  19  16:36:05  -6.77  -4.57  -627.965540    2      1      
iter:  20  16:38:52  -7.09  -4.53  -627.965334    2      1      
iter:  21  16:41:39  -7.53  -5.07  -627.965274    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243372, -43.358933, -0.429480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.247400
Potential:     -417.426002
External:        +0.000000
XC:            -434.580962
Entropy (-ST):   -1.331290
Local:          +12.459935
--------------------------
Free energy:   -628.630919
Extrapolated:  -627.965274

Fermi level: -5.27150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.17657    0.06201
  0   316     -5.14506    0.04894
  0   317     -5.10016    0.03394
  0   318     -5.05866    0.02364

  1   315     -5.37418    0.32724
  1   316     -5.32176    0.27692
  1   317     -5.30599    0.26017
  1   318     -5.30125    0.25504



Forces in eV/Ang:
  0 O    -0.00000    0.00498    0.78916
  1 Mo    0.00000   -0.01663   -3.08700
  2 Mo    0.00000   -0.00146    2.36980
  3 O     2.47585    0.00105   -0.42483
  4 O    -2.47585    0.00105   -0.42483
  5 O    -0.00000    0.00847    2.33994
  6 O     0.00000   -0.00200   -3.05641
  7 Mo    0.00000   -0.19373    0.14542
  8 Mo   -0.00000    0.01224   -0.65829
  9 O     2.62340    0.01463   -0.21755
 10 O    -2.62340    0.01463   -0.21755
 11 O    -0.00000    0.00662    2.32382
 12 O     0.00000   -0.07523   -0.07315
 13 Mo    0.00000   -0.06345    0.06950
 14 Mo   -0.00000    0.01008    0.01833
 15 O     0.00173   -0.01959    0.02044
 16 O    -0.00173   -0.01959    0.02044
 17 O    -0.00000    0.35342   -1.00000
 18 O     0.00000   -0.03468    0.07473
 19 Mo   -0.00000    0.03699    0.14759
 20 Mo    0.00000   -1.77567   -0.28019
 21 O    -0.20838   -0.00156    0.06718
 22 O     0.20838   -0.00156    0.06718
 23 O    -0.00000    0.04108   -0.27509
 24 O     0.00000   -0.00333    0.79487
 25 Mo    0.00000   -0.01369   -3.09905
 26 Mo    0.00000   -0.00223    2.36135
 27 O     2.47403   -0.00077   -0.42609
 28 O    -2.47403   -0.00077   -0.42609
 29 O    -0.00000    0.00762    2.32886
 30 O     0.00000   -0.00730   -3.02662
 31 Mo   -0.00000    0.20801    0.14029
 32 Mo    0.00000   -0.03023   -0.50284
 33 O     2.61057   -0.01649   -0.22288
 34 O    -2.61057   -0.01649   -0.22288
 35 O    -0.00000    0.06335    2.32452
 36 O    -0.00000    0.07390   -0.08343
 37 Mo   -0.00000    0.03909    0.31531
 38 Mo   -0.00000    0.00228    0.02230
 39 O     0.04752    0.02093    0.01122
 40 O    -0.04752    0.02093    0.01122
 41 O     0.00000   -0.35697   -1.18561
 42 O    -0.00000    0.04359   -0.04655
 43 Mo    0.00000   -0.13233    0.11693
 44 Mo   -0.00000    0.52406    2.68168
 45 O     0.89603   -0.14966   -1.84026
 46 O    -0.89603   -0.14966   -1.84026
 47 O    -0.00000    0.15296   -0.20448
 48 O    -0.00000    0.00172    0.77907
 49 Mo   -0.00000    0.02119   -3.08851
 50 Mo   -0.00000    0.00150    2.36030
 51 O     2.46621    0.00120   -0.42584
 52 O    -2.46621    0.00120   -0.42584
 53 O     0.00000   -0.00611    2.34779
 54 O    -0.00000    0.00877   -3.03054
 55 Mo   -0.00000    0.00316    0.38084
 56 Mo   -0.00000    0.01712   -0.55361
 57 O     2.60949    0.00812   -0.24484
 58 O    -2.60949    0.00812   -0.24484
 59 O     0.00000   -0.06063    2.31767
 60 O     0.00000    0.01449   -0.03843
 61 Mo    0.00000   -0.09648    0.15496
 62 Mo    0.00000   -0.02082    0.02360
 63 O     0.02153   -0.01927   -0.00266
 64 O    -0.02153   -0.01927   -0.00266
 65 O    -0.00000    0.08273   -0.02690
 66 O    -0.00000    0.01180   -0.05185
 67 Mo    0.00000   -0.09507    0.39365
 68 Mo   -0.00000    0.21558    0.28530
 69 O     0.04758    0.26729   -0.29247
 70 O    -0.04758    0.26729   -0.29247
 71 O     0.00000   -0.13004   -0.19924
 72 N    -0.00000    5.46047    1.49973
 73 N     0.00000   -4.60660    2.00572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.976037   24.406579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.197886   24.361306    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:48:26  -3.19   +inf  -628.062458    3      1      
iter:   2  16:51:19  -3.57  -3.06  -628.087659    4      1      
iter:   3  16:54:22  -3.62  -2.83  -628.171961    3      1      
iter:   4  16:57:24  -4.08  -2.48  -628.056876    3      1      
iter:   5  17:00:25  -4.06  -2.99  -628.039926    3      1      
iter:   6  17:03:28  -4.40  -3.79  -628.039256    3      1      
iter:   7  17:06:31  -4.77  -3.99  -628.040277    2      1      
iter:   8  17:09:33  -4.98  -3.74  -628.038795    2      1      
iter:   9  17:12:35  -4.93  -4.17  -628.038767    2      1      
iter:  10  17:15:27  -5.16  -4.23  -628.038680    3      1      
iter:  11  17:18:29  -5.53  -4.32  -628.038484    2      1      
iter:  12  17:21:30  -5.97  -4.33  -628.038699    2      1      
iter:  13  17:24:32  -6.39  -4.65  -628.038521    2      1      
iter:  14  17:27:33  -6.71  -4.64  -628.038738    2      1      
iter:  15  17:30:21  -6.78  -4.58  -628.038518    2      1      
iter:  16  17:33:08  -6.89  -4.83  -628.038691    2      1      
iter:  17  17:35:55  -7.25  -4.73  -628.038624    2      1      
iter:  18  17:38:33  -7.46  -5.01  -628.038568    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243380, -43.366946, -0.412021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.501235
Potential:     -417.680587
External:        +0.000000
XC:            -434.652813
Entropy (-ST):   -1.332316
Local:          +12.459754
--------------------------
Free energy:   -628.704726
Extrapolated:  -628.038568

Fermi level: -5.25536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.16112    0.06232
  0   316     -5.12867    0.04884
  0   317     -5.08320    0.03370
  0   318     -5.04259    0.02365

  1   315     -5.35802    0.32722
  1   316     -5.30310    0.27429
  1   317     -5.28790    0.25806
  1   318     -5.28537    0.25532



Forces in eV/Ang:
  0 O    -0.00000    0.00488    0.78735
  1 Mo    0.00000   -0.01680   -3.08806
  2 Mo    0.00000   -0.00147    2.36768
  3 O     2.47547    0.00105   -0.42560
  4 O    -2.47547    0.00105   -0.42560
  5 O    -0.00000    0.00844    2.34117
  6 O     0.00000   -0.00218   -3.05687
  7 Mo    0.00000   -0.19379    0.14510
  8 Mo   -0.00000    0.01175   -0.66112
  9 O     2.62374    0.01490   -0.21796
 10 O    -2.62374    0.01490   -0.21796
 11 O    -0.00000    0.00675    2.32416
 12 O     0.00000   -0.07450   -0.06869
 13 Mo    0.00000   -0.05596    0.06763
 14 Mo   -0.00000    0.01009    0.01881
 15 O     0.00209   -0.01886    0.02117
 16 O    -0.00209   -0.01886    0.02117
 17 O    -0.00000    0.33683   -0.95714
 18 O     0.00000   -0.03292    0.07318
 19 Mo   -0.00000    0.03829    0.14341
 20 Mo    0.00000   -1.74689   -0.34392
 21 O    -0.20801    0.00491    0.07506
 22 O     0.20801    0.00491    0.07506
 23 O    -0.00000    0.04014   -0.26614
 24 O     0.00000   -0.00339    0.79285
 25 Mo    0.00000   -0.01316   -3.09973
 26 Mo    0.00000   -0.00221    2.35925
 27 O     2.47362   -0.00076   -0.42687
 28 O    -2.47362   -0.00076   -0.42687
 29 O    -0.00000    0.00758    2.33017
 30 O     0.00000   -0.00715   -3.02695
 31 Mo   -0.00000    0.20815    0.14027
 32 Mo    0.00000   -0.02949   -0.50636
 33 O     2.61093   -0.01668   -0.22315
 34 O    -2.61093   -0.01668   -0.22315
 35 O    -0.00000    0.06338    2.32421
 36 O    -0.00000    0.07289   -0.07813
 37 Mo   -0.00000    0.03885    0.29972
 38 Mo   -0.00000    0.00208    0.01980
 39 O     0.04619    0.02049    0.01182
 40 O    -0.04619    0.02049    0.01182
 41 O     0.00000   -0.34282   -1.13509
 42 O    -0.00000    0.04225   -0.04271
 43 Mo    0.00000   -0.13076    0.11811
 44 Mo   -0.00000    0.51229    2.59905
 45 O     0.84080   -0.14615   -1.78278
 46 O    -0.84080   -0.14615   -1.78278
 47 O    -0.00000    0.14434   -0.19550
 48 O    -0.00000    0.00177    0.77714
 49 Mo   -0.00000    0.02093   -3.08926
 50 Mo   -0.00000    0.00157    2.35842
 51 O     2.46576    0.00114   -0.42660
 52 O    -2.46576    0.00114   -0.42660
 53 O     0.00000   -0.00604    2.34909
 54 O    -0.00000    0.00866   -3.03099
 55 Mo   -0.00000    0.00317    0.38074
 56 Mo   -0.00000    0.01667   -0.55575
 57 O     2.60985    0.00812   -0.24520
 58 O    -2.60985    0.00812   -0.24520
 59 O     0.00000   -0.06065    2.31730
 60 O    -0.00000    0.01340   -0.03558
 61 Mo    0.00000   -0.10054    0.15004
 62 Mo    0.00000   -0.02103    0.02432
 63 O     0.02092   -0.01942   -0.00141
 64 O    -0.02092   -0.01942   -0.00141
 65 O    -0.00000    0.08152   -0.02665
 66 O    -0.00000    0.01065   -0.05042
 67 Mo    0.00000   -0.08882    0.37997
 68 Mo   -0.00000    0.21077    0.27242
 69 O     0.04324    0.25500   -0.27951
 70 O    -0.04324    0.25500   -0.27951
 71 O     0.00000   -0.12936   -0.19240
 72 N    -0.00000    5.17504    1.53085
 73 N     0.00000   -4.28263    1.81474

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.973371   24.401314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.201524   24.352668    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:45:18  -3.42   +inf  -628.072707    3      1      
iter:   2  17:48:21  -2.92  -2.70  -629.398159    3      1      
iter:   3  17:51:25  -3.06  -1.99  -628.186244    4      1      
iter:   4  17:54:27  -3.63  -2.48  -628.030035    3      1      
iter:   5  17:57:29  -4.10  -2.83  -627.986203    3      1      
iter:   6  18:00:33  -4.75  -3.76  -627.986359    3      1      
iter:   7  18:03:25  -4.92  -3.86  -627.985147    3      1      
iter:   8  18:06:29  -5.05  -3.97  -627.985555    2      1      
iter:   9  18:09:31  -5.14  -4.07  -627.985532    2      1      
iter:  10  18:12:34  -5.49  -4.11  -627.983936    2      1      
iter:  11  18:15:37  -5.56  -3.72  -627.984955    2      1      
iter:  12  18:18:24  -5.78  -4.39  -627.985041    2      1      
iter:  13  18:21:11  -6.19  -4.68  -627.984984    2      1      
iter:  14  18:23:59  -6.58  -4.79  -627.984956    2      1      
iter:  15  18:26:37  -6.89  -4.91  -627.984912    2      1      
iter:  16  18:29:24  -7.10  -4.89  -627.985082    2      1      
iter:  17  18:32:11  -7.37  -4.81  -627.984905    2      1      
iter:  18  18:34:58  -7.75  -4.88  -627.985004    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243413, -43.360846, -0.424516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.190306
Potential:     -417.384518
External:        +0.000000
XC:            -434.579478
Entropy (-ST):   -1.331614
Local:          +12.454493
--------------------------
Free energy:   -628.650811
Extrapolated:  -627.985004

Fermi level: -5.26733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.17264    0.06211
  0   316     -5.14061    0.04883
  0   317     -5.09575    0.03387
  0   318     -5.05440    0.02362

  1   315     -5.36981    0.32707
  1   316     -5.31675    0.27604
  1   317     -5.30132    0.25964
  1   318     -5.29715    0.25512



Forces in eV/Ang:
  0 O    -0.00000    0.00495    0.78833
  1 Mo    0.00000   -0.01661   -3.08793
  2 Mo    0.00000   -0.00146    2.36804
  3 O     2.47526    0.00106   -0.42542
  4 O    -2.47526    0.00106   -0.42542
  5 O    -0.00000    0.00846    2.33998
  6 O     0.00000   -0.00202   -3.05682
  7 Mo    0.00000   -0.19386    0.14515
  8 Mo   -0.00000    0.01211   -0.65971
  9 O     2.62343    0.01472   -0.21815
 10 O    -2.62343    0.01472   -0.21815
 11 O    -0.00000    0.00661    2.32338
 12 O     0.00000   -0.07498   -0.07209
 13 Mo    0.00000   -0.06028    0.06845
 14 Mo   -0.00000    0.00994    0.01795
 15 O     0.00172   -0.01961    0.01992
 16 O    -0.00172   -0.01961    0.01992
 17 O    -0.00000    0.34867   -0.99568
 18 O     0.00000   -0.03413    0.07451
 19 Mo   -0.00000    0.03778    0.14663
 20 Mo    0.00000   -1.76843   -0.30383
 21 O    -0.20856   -0.00074    0.06918
 22 O     0.20856   -0.00074    0.06918
 23 O    -0.00000    0.03942   -0.27463
 24 O     0.00000   -0.00335    0.79406
 25 Mo    0.00000   -0.01364   -3.09990
 26 Mo    0.00000   -0.00223    2.35961
 27 O     2.47344   -0.00077   -0.42667
 28 O    -2.47344   -0.00077   -0.42667
 29 O    -0.00000    0.00765    2.32888
 30 O     0.00000   -0.00726   -3.02704
 31 Mo   -0.00000    0.20814    0.14004
 32 Mo    0.00000   -0.03003   -0.50443
 33 O     2.61053   -0.01656   -0.22339
 34 O    -2.61053   -0.01656   -0.22339
 35 O    -0.00000    0.06333    2.32420
 36 O    -0.00000    0.07347   -0.08205
 37 Mo   -0.00000    0.03842    0.30831
 38 Mo   -0.00000    0.00247    0.02039
 39 O     0.04700    0.02102    0.01061
 40 O    -0.04700    0.02102    0.01061
 41 O     0.00000   -0.35294   -1.17104
 42 O    -0.00000    0.04406   -0.04573
 43 Mo    0.00000   -0.13287    0.11773
 44 Mo   -0.00000    0.51546    2.66088
 45 O     0.87743   -0.14698   -1.82096
 46 O    -0.87743   -0.14698   -1.82096
 47 O    -0.00000    0.15174   -0.20353
 48 O    -0.00000    0.00174    0.77826
 49 Mo   -0.00000    0.02113   -3.08937
 50 Mo   -0.00000    0.00153    2.35863
 51 O     2.46562    0.00118   -0.42640
 52 O    -2.46562    0.00118   -0.42640
 53 O     0.00000   -0.00611    2.34786
 54 O    -0.00000    0.00873   -3.03096
 55 Mo   -0.00000    0.00320    0.38062
 56 Mo   -0.00000    0.01694   -0.55492
 57 O     2.60951    0.00813   -0.24543
 58 O    -2.60951    0.00813   -0.24543
 59 O     0.00000   -0.06057    2.31729
 60 O    -0.00000    0.01424   -0.03767
 61 Mo    0.00000   -0.09811    0.15312
 62 Mo    0.00000   -0.02095    0.02293
 63 O     0.02151   -0.01933   -0.00268
 64 O    -0.02151   -0.01933   -0.00268
 65 O    -0.00000    0.08248   -0.02893
 66 O    -0.00000    0.01072   -0.05123
 67 Mo    0.00000   -0.09317    0.39064
 68 Mo   -0.00000    0.21501    0.28371
 69 O     0.04594    0.26363   -0.28766
 70 O    -0.04594    0.26363   -0.28766
 71 O     0.00000   -0.12973   -0.19754
 72 N    -0.00000    5.40887    1.49516
 73 N     0.00000   -4.53888    1.89082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.958379   24.375243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.215484   24.315184    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:39  -2.14   +inf  -628.297154    4      1      
iter:   2  18:44:36  -2.14  -2.32  -635.058357    36     1      
iter:   3  18:47:37  -2.17  -1.65  -630.175053    3      1      
iter:   4  18:50:40  -2.91  -1.93  -628.044249    4      1      
iter:   5  18:53:42  -3.03  -2.38  -627.745295    3      1      
iter:   6  18:56:45  -3.55  -2.95  -627.723675    3      1      
iter:   7  18:59:48  -3.88  -3.21  -627.721378    3      1      
iter:   8  19:02:51  -3.94  -3.22  -627.717912    3      1      
iter:   9  19:05:52  -3.88  -3.31  -627.712809    2      1      
iter:  10  19:08:46  -4.13  -3.40  -627.714678    2      1      
iter:  11  19:11:49  -4.37  -3.56  -627.711689    3      1      
iter:  12  19:14:52  -4.42  -3.35  -627.713140    2      1      
iter:  13  19:17:57  -4.66  -3.80  -627.711409    2      1      
iter:  14  19:20:59  -5.00  -3.67  -627.712886    2      1      
iter:  15  19:23:47  -5.53  -4.02  -627.712222    2      1      
iter:  16  19:26:28  -5.80  -4.22  -627.712479    2      1      
iter:  17  19:29:10  -5.98  -4.27  -627.712214    2      1      
iter:  18  19:31:58  -6.31  -4.49  -627.712315    2      1      
iter:  19  19:34:46  -6.78  -4.53  -627.712279    2      1      
iter:  20  19:37:33  -7.01  -4.61  -627.712156    2      1      
iter:  21  19:40:21  -6.95  -4.56  -627.712536    2      1      
iter:  22  19:43:08  -6.86  -4.41  -627.712422    2      1      
iter:  23  19:45:53  -6.80  -4.56  -627.712396    2      1      
iter:  24  19:48:33  -7.05  -4.69  -627.712341    2      1      
iter:  25  19:51:21  -7.73  -4.90  -627.712315    2      1      

Converged after 25 iterations.

Dipole moment: (-59.243537, -43.334037, -0.479284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.280347
Potential:     -416.471548
External:        +0.000000
XC:            -434.316262
Entropy (-ST):   -1.328285
Local:          +12.459290
--------------------------
Free energy:   -628.376458
Extrapolated:  -627.712315

Fermi level: -5.31981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22344    0.06136
  0   316     -5.19335    0.04893
  0   317     -5.15037    0.03449
  0   318     -5.10650    0.02354

  1   315     -5.42231    0.32709
  1   316     -5.38153    0.28870
  1   317     -5.35547    0.26143
  1   318     -5.34897    0.25440



Forces in eV/Ang:
  0 O    -0.00000    0.00534    0.79078
  1 Mo    0.00000   -0.01577   -3.08927
  2 Mo    0.00000   -0.00145    2.36660
  3 O     2.47516    0.00103   -0.42515
  4 O    -2.47516    0.00103   -0.42515
  5 O    -0.00000    0.00855    2.33674
  6 O     0.00000   -0.00135   -3.05652
  7 Mo    0.00000   -0.19387    0.14541
  8 Mo   -0.00000    0.01365   -0.65408
  9 O     2.62320    0.01361   -0.21780
 10 O    -2.62320    0.01361   -0.21780
 11 O    -0.00000    0.00589    2.32163
 12 O     0.00000   -0.07499   -0.08523
 13 Mo    0.00000   -0.08169    0.08015
 14 Mo   -0.00000    0.00938    0.01834
 15 O     0.00139   -0.02245    0.01883
 16 O    -0.00139   -0.02245    0.01883
 17 O    -0.00000    0.40377   -1.16155
 18 O     0.00000   -0.04047    0.08258
 19 Mo   -0.00000    0.03575    0.16509
 20 Mo    0.00000   -1.88097   -0.10728
 21 O    -0.21065   -0.02758    0.04075
 22 O     0.21065   -0.02758    0.04075
 23 O    -0.00000    0.03908   -0.30717
 24 O     0.00000   -0.00322    0.79744
 25 Mo    0.00000   -0.01555   -3.10241
 26 Mo    0.00000   -0.00231    2.35803
 27 O     2.47347   -0.00077   -0.42628
 28 O    -2.47347   -0.00077   -0.42628
 29 O    -0.00000    0.00797    2.32548
 30 O     0.00000   -0.00766   -3.02721
 31 Mo   -0.00000    0.20781    0.13925
 32 Mo    0.00000   -0.03217   -0.49643
 33 O     2.61015   -0.01588   -0.22332
 34 O    -2.61015   -0.01588   -0.22332
 35 O    -0.00000    0.06338    2.32544
 36 O    -0.00000    0.07570   -0.09801
 37 Mo   -0.00000    0.03391    0.35384
 38 Mo   -0.00000    0.00496    0.03034
 39 O     0.05237    0.02314    0.00945
 40 O    -0.05237    0.02314    0.00945
 41 O     0.00000   -0.39326   -1.31473
 42 O    -0.00000    0.05277   -0.06144
 43 Mo    0.00000   -0.14022    0.11313
 44 Mo   -0.00000    0.51589    2.95539
 45 O     1.06085   -0.14657   -1.99851
 46 O    -1.06085   -0.14657   -1.99851
 47 O    -0.00000    0.18266   -0.23118
 48 O    -0.00000    0.00161    0.78137
 49 Mo   -0.00000    0.02183   -3.09168
 50 Mo   -0.00000    0.00133    2.35645
 51 O     2.46575    0.00137   -0.42604
 52 O    -2.46575    0.00137   -0.42604
 53 O     0.00000   -0.00644    2.34454
 54 O    -0.00000    0.00897   -3.03048
 55 Mo   -0.00000    0.00341    0.38031
 56 Mo   -0.00000    0.01799   -0.55169
 57 O     2.60898    0.00836   -0.24504
 58 O    -2.60898    0.00836   -0.24504
 59 O     0.00000   -0.06066    2.31896
 60 O    -0.00000    0.01728   -0.04587
 61 Mo    0.00000   -0.08400    0.17140
 62 Mo    0.00000   -0.02112    0.02078
 63 O     0.02448   -0.01898   -0.00398
 64 O    -0.02448   -0.01898   -0.00398
 65 O    -0.00000    0.08422   -0.03106
 66 O    -0.00000    0.01136   -0.05340
 67 Mo    0.00000   -0.11369    0.43801
 68 Mo   -0.00000    0.23536    0.32969
 69 O     0.05619    0.29885   -0.32478
 70 O    -0.05619    0.29885   -0.32478
 71 O     0.00000   -0.13279   -0.21623
 72 N    -0.00000    6.37056    1.50473
 73 N     0.00000   -5.34730    2.08299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.966520   24.392054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.205909   24.339664    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:58:08  -2.65   +inf  -628.124669    4      1      
iter:   2  20:01:11  -2.33  -2.45  -632.658684    4      1      
iter:   3  20:04:13  -2.56  -1.77  -628.330323    3      1      
iter:   4  20:07:06  -3.14  -2.23  -628.023353    3      1      
iter:   5  20:10:07  -3.43  -2.57  -627.907906    4      1      
iter:   6  20:13:09  -3.92  -3.11  -627.895002    2      1      
iter:   7  20:16:10  -3.88  -3.18  -627.888013    3      1      
iter:   8  20:19:12  -3.99  -3.45  -627.895569    3      1      
iter:   9  20:22:12  -4.49  -3.25  -627.886640    3      1      
iter:  10  20:25:12  -4.61  -3.53  -627.888907    3      1      
iter:  11  20:28:03  -4.58  -3.54  -627.887587    3      1      
iter:  12  20:31:03  -4.73  -3.73  -627.886249    3      1      
iter:  13  20:33:51  -4.85  -3.82  -627.886535    3      1      
iter:  14  20:36:38  -5.27  -4.18  -627.886966    2      1      
iter:  15  20:39:26  -5.53  -4.08  -627.885575    2      1      
iter:  16  20:42:13  -6.06  -3.89  -627.886077    2      1      
iter:  17  20:44:51  -6.26  -4.16  -627.886274    2      1      
iter:  18  20:47:38  -6.35  -4.36  -627.886607    2      1      
iter:  19  20:50:26  -6.41  -4.50  -627.886656    2      1      
iter:  20  20:53:13  -6.88  -4.54  -627.886670    2      1      
iter:  21  20:56:01  -7.02  -4.63  -627.886419    2      1      
iter:  22  20:58:40  -7.63  -4.78  -627.886557    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243372, -43.350242, -0.445917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.780259
Potential:     -417.003420
External:        +0.000000
XC:            -434.459894
Entropy (-ST):   -1.330506
Local:          +12.461751
--------------------------
Free energy:   -628.551810
Extrapolated:  -627.886557

Fermi level: -5.28764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19239    0.06186
  0   316     -5.16093    0.04884
  0   317     -5.11700    0.03414
  0   318     -5.07455    0.02359

  1   315     -5.39014    0.32709
  1   316     -5.34081    0.27995
  1   317     -5.32288    0.26098
  1   318     -5.31721    0.25484



Forces in eV/Ang:
  0 O    -0.00000    0.00509    0.79019
  1 Mo    0.00000   -0.01629   -3.08820
  2 Mo    0.00000   -0.00146    2.36859
  3 O     2.47491    0.00105   -0.42500
  4 O    -2.47491    0.00105   -0.42500
  5 O    -0.00000    0.00852    2.33829
  6 O     0.00000   -0.00181   -3.05728
  7 Mo    0.00000   -0.19374    0.14475
  8 Mo   -0.00000    0.01262   -0.65740
  9 O     2.62336    0.01431   -0.21796
 10 O    -2.62336    0.01431   -0.21796
 11 O    -0.00000    0.00642    2.32289
 12 O     0.00000   -0.07525   -0.07711
 13 Mo    0.00000   -0.06795    0.07162
 14 Mo   -0.00000    0.00992    0.01805
 15 O     0.00174   -0.02047    0.01952
 16 O    -0.00174   -0.02047    0.01952
 17 O    -0.00000    0.36765   -1.05157
 18 O     0.00000   -0.03634    0.07688
 19 Mo   -0.00000    0.03658    0.15364
 20 Mo    0.00000   -1.80650   -0.23099
 21 O    -0.20907   -0.00936    0.05748
 22 O     0.20907   -0.00936    0.05748
 23 O    -0.00000    0.04087   -0.28395
 24 O     0.00000   -0.00329    0.79630
 25 Mo    0.00000   -0.01441   -3.10057
 26 Mo    0.00000   -0.00226    2.36011
 27 O     2.47313   -0.00077   -0.42622
 28 O    -2.47313   -0.00077   -0.42622
 29 O    -0.00000    0.00776    2.32717
 30 O     0.00000   -0.00736   -3.02773
 31 Mo   -0.00000    0.20792    0.13930
 32 Mo    0.00000   -0.03077   -0.50115
 33 O     2.61046   -0.01630   -0.22339
 34 O    -2.61046   -0.01630   -0.22339
 35 O    -0.00000    0.06336    2.32455
 36 O    -0.00000    0.07448   -0.08797
 37 Mo   -0.00000    0.03645    0.32404
 38 Mo   -0.00000    0.00295    0.02335
 39 O     0.04896    0.02168    0.01032
 40 O    -0.04896    0.02168    0.01032
 41 O     0.00000   -0.36731   -1.21538
 42 O    -0.00000    0.04634   -0.05040
 43 Mo    0.00000   -0.13469    0.11828
 44 Mo   -0.00000    0.50893    2.77294
 45 O     0.94201   -0.14691   -1.88405
 46 O    -0.94201   -0.14691   -1.88405
 47 O    -0.00000    0.16200   -0.21280
 48 O    -0.00000    0.00168    0.78036
 49 Mo   -0.00000    0.02144   -3.09002
 50 Mo   -0.00000    0.00146    2.35894
 51 O     2.46535    0.00125   -0.42596
 52 O    -2.46535    0.00125   -0.42596
 53 O     0.00000   -0.00625    2.34618
 54 O    -0.00000    0.00880   -3.03146
 55 Mo   -0.00000    0.00323    0.37995
 56 Mo   -0.00000    0.01734   -0.55337
 57 O     2.60934    0.00822   -0.24518
 58 O    -2.60934    0.00822   -0.24518
 59 O     0.00000   -0.06065    2.31781
 60 O     0.00000    0.01524   -0.04079
 61 Mo    0.00000   -0.09289    0.15836
 62 Mo    0.00000   -0.02072    0.02150
 63 O     0.02269   -0.01930   -0.00329
 64 O    -0.02269   -0.01930   -0.00329
 65 O    -0.00000    0.08362   -0.02825
 66 O    -0.00000    0.01136   -0.05156
 67 Mo    0.00000   -0.10116    0.40776
 68 Mo   -0.00000    0.22280    0.29771
 69 O     0.04968    0.27459   -0.30152
 70 O    -0.04968    0.27459   -0.30152
 71 O     0.00000   -0.13126   -0.20427
 72 N    -0.00000    5.83283    1.55326
 73 N     0.00000   -4.92121    2.04496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.965784   24.394622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.203573   24.343632    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:26  -4.28   +inf  -627.907590    3      1      
iter:   2  21:08:29  -3.71  -3.13  -628.193639    3      1      
iter:   3  21:11:32  -3.86  -2.39  -627.905166    3      1      
iter:   4  21:14:35  -4.78  -3.29  -627.905005    3      1      
iter:   5  21:17:37  -5.23  -3.89  -627.905443    3      1      
iter:   6  21:20:39  -5.56  -4.16  -627.905361    3      1      
iter:   7  21:23:35  -5.92  -4.43  -627.905713    2      1      
iter:   8  21:26:35  -6.05  -4.44  -627.905432    2      1      
iter:   9  21:29:39  -6.19  -4.83  -627.905502    2      1      
iter:  10  21:32:41  -6.46  -4.80  -627.905525    2      1      
iter:  11  21:35:45  -6.75  -4.98  -627.905435    2      1      
iter:  12  21:38:32  -7.24  -5.12  -627.905527    2      1      
iter:  13  21:41:14  -7.47  -4.99  -627.905450    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243415, -43.351867, -0.441987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.706966
Potential:     -416.954168
External:        +0.000000
XC:            -434.453013
Entropy (-ST):   -1.331018
Local:          +12.460274
--------------------------
Free energy:   -628.570959
Extrapolated:  -627.905450

Fermi level: -5.28394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.18873    0.06188
  0   316     -5.15739    0.04890
  0   317     -5.11303    0.03406
  0   318     -5.07090    0.02360

  1   315     -5.38643    0.32708
  1   316     -5.33596    0.27876
  1   317     -5.31913    0.26093
  1   318     -5.31352    0.25485



Forces in eV/Ang:
  0 O    -0.00000    0.00506    0.78856
  1 Mo    0.00000   -0.01628   -3.08770
  2 Mo    0.00000   -0.00146    2.36824
  3 O     2.47565    0.00104   -0.42505
  4 O    -2.47565    0.00104   -0.42505
  5 O    -0.00000    0.00852    2.33986
  6 O     0.00000   -0.00184   -3.05604
  7 Mo    0.00000   -0.19383    0.14507
  8 Mo   -0.00000    0.01250   -0.65860
  9 O     2.62336    0.01442   -0.21813
 10 O    -2.62336    0.01442   -0.21813
 11 O    -0.00000    0.00641    2.32267
 12 O     0.00000   -0.07495   -0.07552
 13 Mo    0.00000   -0.06555    0.07126
 14 Mo   -0.00000    0.00975    0.01864
 15 O     0.00152   -0.02044    0.01972
 16 O    -0.00152   -0.02044    0.01972
 17 O    -0.00000    0.36219   -1.04388
 18 O     0.00000   -0.03606    0.07649
 19 Mo   -0.00000    0.03754    0.15221
 20 Mo    0.00000   -1.79255   -0.23781
 21 O    -0.20999   -0.00750    0.06093
 22 O     0.20999   -0.00750    0.06093
 23 O    -0.00000    0.03976   -0.28452
 24 O     0.00000   -0.00329    0.79465
 25 Mo    0.00000   -0.01434   -3.09997
 26 Mo    0.00000   -0.00226    2.35974
 27 O     2.47387   -0.00076   -0.42627
 28 O    -2.47387   -0.00076   -0.42627
 29 O    -0.00000    0.00778    2.32865
 30 O     0.00000   -0.00739   -3.02646
 31 Mo   -0.00000    0.20802    0.13969
 32 Mo    0.00000   -0.03059   -0.50249
 33 O     2.61037   -0.01638   -0.22348
 34 O    -2.61037   -0.01638   -0.22348
 35 O    -0.00000    0.06336    2.32445
 36 O    -0.00000    0.07403   -0.08639
 37 Mo   -0.00000    0.03631    0.31934
 38 Mo   -0.00000    0.00323    0.02320
 39 O     0.04833    0.02169    0.01030
 40 O    -0.04833    0.02169    0.01030
 41 O     0.00000   -0.36330   -1.20371
 42 O    -0.00000    0.04655   -0.05051
 43 Mo    0.00000   -0.13557    0.11839
 44 Mo   -0.00000    0.49965    2.76129
 45 O     0.92354   -0.14536   -1.86586
 46 O    -0.92354   -0.14536   -1.86586
 47 O    -0.00000    0.16072   -0.21141
 48 O    -0.00000    0.00168    0.77873
 49 Mo   -0.00000    0.02138   -3.08948
 50 Mo   -0.00000    0.00149    2.35861
 51 O     2.46609    0.00123   -0.42600
 52 O    -2.46609    0.00123   -0.42600
 53 O     0.00000   -0.00625    2.34766
 54 O    -0.00000    0.00884   -3.03017
 55 Mo   -0.00000    0.00324    0.38040
 56 Mo   -0.00000    0.01721   -0.55439
 57 O     2.60929    0.00822   -0.24533
 58 O    -2.60929    0.00822   -0.24533
 59 O     0.00000   -0.06064    2.31769
 60 O     0.00000    0.01494   -0.03966
 61 Mo    0.00000   -0.09440    0.15799
 62 Mo    0.00000   -0.02087    0.02246
 63 O     0.02205   -0.01934   -0.00295
 64 O    -0.02205   -0.01934   -0.00295
 65 O    -0.00000    0.08319   -0.02890
 66 O    -0.00000    0.01083   -0.05185
 67 Mo    0.00000   -0.09941    0.40458
 68 Mo   -0.00000    0.22243    0.29600
 69 O     0.04732    0.27064   -0.29692
 70 O    -0.04732    0.27064   -0.29692
 71 O     0.00000   -0.13118   -0.20249
 72 N    -0.00000    5.76861    1.52119
 73 N     0.00000   -4.87838    2.00472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.959207   24.393074    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.201483   24.343788    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:57  -3.77   +inf  -627.908472    3      1      
iter:   2  21:50:58  -3.41  -2.96  -628.306639    3      1      
iter:   3  21:53:59  -3.47  -2.24  -627.969669    3      1      
iter:   4  21:57:01  -4.10  -2.66  -627.894370    3      1      
iter:   5  22:00:02  -4.49  -3.04  -627.875383    3      1      
iter:   6  22:02:55  -5.05  -3.92  -627.875106    2      1      
iter:   7  22:05:56  -5.25  -4.11  -627.874661    2      1      
iter:   8  22:08:57  -5.41  -3.97  -627.875105    2      1      
iter:   9  22:11:57  -5.59  -4.44  -627.874287    2      1      
iter:  10  22:14:58  -5.84  -3.97  -627.875602    2      1      
iter:  11  22:17:58  -6.10  -4.16  -627.875093    2      1      
iter:  12  22:20:46  -6.11  -4.68  -627.874854    2      1      
iter:  13  22:23:26  -6.52  -4.69  -627.875100    2      1      
iter:  14  22:26:12  -6.94  -4.70  -627.875023    2      1      
iter:  15  22:28:59  -7.31  -4.98  -627.874975    2      1      
iter:  16  22:31:46  -7.67  -5.14  -627.874964    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243442, -43.348000, -0.448791) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.334948
Potential:     -416.637664
External:        +0.000000
XC:            -434.364420
Entropy (-ST):   -1.331195
Local:          +12.457769
--------------------------
Free energy:   -628.540562
Extrapolated:  -627.874964

Fermi level: -5.29045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19513    0.06183
  0   316     -5.16405    0.04895
  0   317     -5.11974    0.03412
  0   318     -5.07738    0.02359

  1   315     -5.39307    0.32719
  1   316     -5.34306    0.27936
  1   317     -5.32596    0.26127
  1   318     -5.31993    0.25475



Forces in eV/Ang:
  0 O    -0.00000    0.00510    0.78863
  1 Mo    0.00000   -0.01606   -3.08811
  2 Mo    0.00000   -0.00146    2.36811
  3 O     2.47575    0.00105   -0.42502
  4 O    -2.47575    0.00105   -0.42502
  5 O    -0.00000    0.00859    2.33977
  6 O     0.00000   -0.00177   -3.05643
  7 Mo    0.00000   -0.19384    0.14549
  8 Mo   -0.00000    0.01252   -0.65806
  9 O     2.62371    0.01428   -0.21807
 10 O    -2.62371    0.01428   -0.21807
 11 O    -0.00000    0.00635    2.32255
 12 O     0.00000   -0.07461   -0.07607
 13 Mo    0.00000   -0.06533    0.07324
 14 Mo   -0.00000    0.00992    0.01979
 15 O     0.00153   -0.02085    0.01997
 16 O    -0.00153   -0.02085    0.01997
 17 O    -0.00000    0.36634   -1.06465
 18 O     0.00000   -0.03638    0.07785
 19 Mo   -0.00000    0.03794    0.15352
 20 Mo    0.00000   -1.79696   -0.23499
 21 O    -0.21061   -0.01084    0.05508
 22 O     0.21061   -0.01084    0.05508
 23 O    -0.00000    0.03923   -0.28875
 24 O     0.00000   -0.00330    0.79494
 25 Mo    0.00000   -0.01472   -3.10047
 26 Mo    0.00000   -0.00228    2.35959
 27 O     2.47400   -0.00077   -0.42621
 28 O    -2.47400   -0.00077   -0.42621
 29 O    -0.00000    0.00786    2.32856
 30 O     0.00000   -0.00743   -3.02693
 31 Mo   -0.00000    0.20797    0.14007
 32 Mo    0.00000   -0.03068   -0.50169
 33 O     2.61068   -0.01629   -0.22342
 34 O    -2.61068   -0.01629   -0.22342
 35 O    -0.00000    0.06331    2.32465
 36 O    -0.00000    0.07392   -0.08714
 37 Mo   -0.00000    0.03441    0.31987
 38 Mo   -0.00000    0.00359    0.02458
 39 O     0.04851    0.02207    0.01057
 40 O    -0.04851    0.02207    0.01057
 41 O     0.00000   -0.36633   -1.20197
 42 O    -0.00000    0.04760   -0.05180
 43 Mo    0.00000   -0.13697    0.11998
 44 Mo   -0.00000    0.48296    2.78803
 45 O     0.93422   -0.14208   -1.87348
 46 O    -0.93422   -0.14208   -1.87348
 47 O    -0.00000    0.16483   -0.21496
 48 O    -0.00000    0.00167    0.77894
 49 Mo   -0.00000    0.02149   -3.08998
 50 Mo   -0.00000    0.00149    2.35846
 51 O     2.46624    0.00125   -0.42593
 52 O    -2.46624    0.00125   -0.42593
 53 O     0.00000   -0.00634    2.34770
 54 O    -0.00000    0.00887   -3.03054
 55 Mo   -0.00000    0.00330    0.38077
 56 Mo   -0.00000    0.01721   -0.55416
 57 O     2.60961    0.00829   -0.24528
 58 O    -2.60961    0.00829   -0.24528
 59 O     0.00000   -0.06063    2.31792
 60 O     0.00000    0.01498   -0.03964
 61 Mo    0.00000   -0.09376    0.15934
 62 Mo    0.00000   -0.02106    0.02232
 63 O     0.02236   -0.01945   -0.00260
 64 O    -0.02236   -0.01945   -0.00260
 65 O    -0.00000    0.08369   -0.02883
 66 O    -0.00000    0.01030   -0.05099
 67 Mo    0.00000   -0.10152    0.40881
 68 Mo   -0.00000    0.22390    0.29526
 69 O     0.04700    0.27140   -0.29955
 70 O    -0.04700    0.27140   -0.29955
 71 O     0.00000   -0.13217   -0.20529
 72 N    -0.00000    5.99769    1.57719
 73 N     0.00000   -5.04104    1.99953

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.950308   24.386776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.202782   24.337337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:38:32  -3.16   +inf  -627.955955    3      1      
iter:   2  22:41:26  -2.65  -2.56  -630.699038    3      1      
iter:   3  22:44:30  -2.77  -1.83  -628.184007    3      1      
iter:   4  22:47:33  -3.42  -2.33  -627.880203    3      1      
iter:   5  22:50:35  -3.80  -2.67  -627.794110    3      1      
iter:   6  22:53:38  -4.46  -3.48  -627.793451    3      1      
iter:   7  22:56:41  -4.64  -3.66  -627.791731    3      1      
iter:   8  22:59:44  -4.69  -3.79  -627.791918    3      1      
iter:   9  23:02:47  -4.80  -3.86  -627.790132    3      1      
iter:  10  23:05:45  -5.10  -3.87  -627.791742    2      1      
iter:  11  23:08:45  -5.37  -3.92  -627.790485    2      1      
iter:  12  23:11:32  -5.59  -4.12  -627.790282    2      1      
iter:  13  23:14:19  -5.66  -4.04  -627.790719    2      1      
iter:  14  23:17:06  -6.14  -4.29  -627.790736    2      1      
iter:  15  23:19:53  -6.45  -4.61  -627.790466    2      1      
iter:  16  23:22:40  -6.65  -4.44  -627.790659    2      1      
iter:  17  23:25:19  -7.03  -4.80  -627.790676    2      1      
iter:  18  23:28:06  -7.26  -4.87  -627.790651    2      1      
iter:  19  23:30:53  -7.29  -4.89  -627.790779    2      1      
iter:  20  23:33:40  -7.85  -5.07  -627.790756    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243447, -43.339239, -0.466071) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +210.805513
Potential:     -416.165579
External:        +0.000000
XC:            -434.223225
Entropy (-ST):   -1.330550
Local:          +12.457811
--------------------------
Free energy:   -628.456031
Extrapolated:  -627.790756

Fermi level: -5.30705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21137    0.06167
  0   316     -5.18052    0.04890
  0   317     -5.13697    0.03430
  0   318     -5.09380    0.02355

  1   315     -5.40962    0.32715
  1   316     -5.36311    0.28292
  1   317     -5.34292    0.26165
  1   318     -5.33632    0.25452



Forces in eV/Ang:
  0 O    -0.00000    0.00520    0.79020
  1 Mo    0.00000   -0.01577   -3.08904
  2 Mo    0.00000   -0.00145    2.36728
  3 O     2.47535    0.00105   -0.42531
  4 O    -2.47535    0.00105   -0.42531
  5 O    -0.00000    0.00860    2.33794
  6 O     0.00000   -0.00156   -3.05694
  7 Mo    0.00000   -0.19384    0.14553
  8 Mo   -0.00000    0.01286   -0.65596
  9 O     2.62383    0.01400   -0.21800
 10 O    -2.62383    0.01400   -0.21800
 11 O    -0.00000    0.00610    2.32178
 12 O     0.00000   -0.07450   -0.08008
 13 Mo    0.00000   -0.06931    0.07543
 14 Mo   -0.00000    0.00964    0.01959
 15 O     0.00130   -0.02195    0.01899
 16 O    -0.00130   -0.02195    0.01899
 17 O    -0.00000    0.38092   -1.11627
 18 O     0.00000   -0.03794    0.08006
 19 Mo   -0.00000    0.03703    0.16193
 20 Mo    0.00000   -1.82365   -0.17258
 21 O    -0.21210   -0.01928    0.04819
 22 O     0.21210   -0.01928    0.04819
 23 O    -0.00000    0.03734   -0.29896
 24 O     0.00000   -0.00324    0.79685
 25 Mo    0.00000   -0.01535   -3.10172
 26 Mo    0.00000   -0.00227    2.35871
 27 O     2.47363   -0.00078   -0.42647
 28 O    -2.47363   -0.00078   -0.42647
 29 O    -0.00000    0.00802    2.32671
 30 O     0.00000   -0.00751   -3.02765
 31 Mo   -0.00000    0.20791    0.13975
 32 Mo    0.00000   -0.03126   -0.49905
 33 O     2.61075   -0.01608   -0.22336
 34 O    -2.61075   -0.01608   -0.22336
 35 O    -0.00000    0.06322    2.32498
 36 O    -0.00000    0.07439   -0.09154
 37 Mo   -0.00000    0.03171    0.32769
 38 Mo   -0.00000    0.00402    0.02610
 39 O     0.04980    0.02305    0.00979
 40 O    -0.04980    0.02305    0.00979
 41 O     0.00000   -0.37704   -1.22980
 42 O    -0.00000    0.04991   -0.05552
 43 Mo    0.00000   -0.13790    0.12104
 44 Mo   -0.00000    0.46818    2.88035
 45 O     0.97788   -0.13813   -1.91385
 46 O    -0.97788   -0.13813   -1.91385
 47 O    -0.00000    0.17470   -0.22408
 48 O    -0.00000    0.00160    0.78073
 49 Mo   -0.00000    0.02170   -3.09125
 50 Mo   -0.00000    0.00141    2.35743
 51 O     2.46586    0.00129   -0.42618
 52 O    -2.46586    0.00129   -0.42618
 53 O     0.00000   -0.00645    2.34594
 54 O    -0.00000    0.00890   -3.03107
 55 Mo   -0.00000    0.00333    0.38044
 56 Mo   -0.00000    0.01750   -0.55312
 57 O     2.60975    0.00833   -0.24519
 58 O    -2.60975    0.00833   -0.24519
 59 O     0.00000   -0.06052    2.31842
 60 O     0.00000    0.01553   -0.04148
 61 Mo    0.00000   -0.09001    0.16238
 62 Mo    0.00000   -0.02058    0.02010
 63 O     0.02350   -0.01954   -0.00319
 64 O    -0.02350   -0.01954   -0.00319
 65 O    -0.00000    0.08386   -0.03114
 66 O    -0.00000    0.01033   -0.05047
 67 Mo    0.00000   -0.10803    0.42447
 68 Mo   -0.00000    0.23019    0.31063
 69 O     0.04806    0.27789   -0.30607
 70 O    -0.04806    0.27789   -0.30607
 71 O     0.00000   -0.13321   -0.21057
 72 N    -0.00000    6.35270    1.58055
 73 N     0.00000   -5.36071    1.96125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.914740   24.368474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.202797   24.318852    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:25  -2.05   +inf  -628.685210    4      1      
iter:   2  23:43:19  -1.84  -2.15  -644.671123    36     1      
iter:   3  23:46:22  -1.93  -1.47  -630.471101    36     1      
iter:   4  23:49:25  -2.65  -1.89  -627.891639    4      1      
iter:   5  23:52:28  -2.93  -2.33  -627.520171    4      1      
iter:   6  23:55:30  -3.44  -2.92  -627.504226    3      1      
iter:   7  23:58:33  -3.51  -3.11  -627.497913    2      1      
iter:   8  00:01:35  -3.57  -3.20  -627.489519    3      1      
iter:   9  00:04:30  -4.00  -3.09  -627.488424    2      1      
iter:  10  00:07:33  -4.08  -3.36  -627.494212    3      1      
iter:  11  00:10:35  -4.15  -3.23  -627.484396    3      1      
iter:  12  00:13:37  -4.28  -3.50  -627.486319    2      1      
iter:  13  00:16:39  -4.55  -3.69  -627.483718    2      1      
iter:  14  00:19:21  -4.92  -3.64  -627.485574    2      1      
iter:  15  00:22:02  -5.44  -3.95  -627.484794    2      1      
iter:  16  00:24:30  -5.76  -4.14  -627.484775    3      1      
iter:  17  00:26:57  -5.92  -4.07  -627.484647    2      1      
iter:  18  00:29:25  -6.08  -4.19  -627.484487    2      1      
iter:  19  00:31:52  -6.35  -4.21  -627.485027    2      1      
iter:  20  00:34:20  -6.74  -4.44  -627.484832    2      1      
iter:  21  00:36:47  -6.79  -4.54  -627.485160    2      1      
iter:  22  00:39:14  -6.87  -4.45  -627.485018    2      1      
iter:  23  00:41:41  -6.99  -4.66  -627.484790    2      1      
iter:  24  00:44:09  -7.41  -4.71  -627.484887    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243428, -43.310327, -0.520215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.126122
Potential:     -414.662727
External:        +0.000000
XC:            -433.744662
Entropy (-ST):   -1.329208
Local:          +12.460984
--------------------------
Free energy:   -628.149491
Extrapolated:  -627.484887

Fermi level: -5.35896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26184    0.06103
  0   316     -5.23283    0.04905
  0   317     -5.18979    0.03457
  0   318     -5.14533    0.02347

  1   315     -5.46166    0.32726
  1   316     -5.42718    0.29521
  1   317     -5.39487    0.26169
  1   318     -5.38757    0.25379



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79221
  1 Mo    0.00000   -0.01427   -3.09092
  2 Mo    0.00000   -0.00140    2.36370
  3 O     2.47588    0.00103   -0.42570
  4 O    -2.47588    0.00103   -0.42570
  5 O    -0.00000    0.00873    2.33540
  6 O     0.00000   -0.00080   -3.05619
  7 Mo    0.00000   -0.19374    0.14703
  8 Mo   -0.00000    0.01359   -0.64978
  9 O     2.62416    0.01308   -0.21762
 10 O    -2.62416    0.01308   -0.21762
 11 O    -0.00000    0.00530    2.31903
 12 O     0.00000   -0.07200   -0.09148
 13 Mo    0.00000   -0.08081    0.08416
 14 Mo   -0.00000    0.00919    0.02127
 15 O     0.00124   -0.02539    0.01697
 16 O    -0.00124   -0.02539    0.01697
 17 O    -0.00000    0.42157   -1.29384
 18 O     0.00000   -0.04404    0.08416
 19 Mo   -0.00000    0.03357    0.18606
 20 Mo    0.00000   -1.87354    0.03218
 21 O    -0.21277   -0.04772    0.01624
 22 O     0.21277   -0.04772    0.01624
 23 O    -0.00000    0.03216   -0.33178
 24 O     0.00000   -0.00308    0.80025
 25 Mo    0.00000   -0.01781   -3.10442
 26 Mo    0.00000   -0.00235    2.35493
 27 O     2.47429   -0.00081   -0.42667
 28 O    -2.47429   -0.00081   -0.42667
 29 O    -0.00000    0.00863    2.32413
 30 O     0.00000   -0.00798   -3.02740
 31 Mo   -0.00000    0.20757    0.14026
 32 Mo    0.00000   -0.03272   -0.49094
 33 O     2.61072   -0.01539   -0.22302
 34 O    -2.61072   -0.01539   -0.22302
 35 O    -0.00000    0.06313    2.32523
 36 O    -0.00000    0.07411   -0.10496
 37 Mo   -0.00000    0.02089    0.34639
 38 Mo   -0.00000    0.00621    0.03433
 39 O     0.05406    0.02603    0.00781
 40 O    -0.05406    0.02603    0.00781
 41 O     0.00000   -0.40809   -1.30071
 42 O    -0.00000    0.05848   -0.07187
 43 Mo    0.00000   -0.14113    0.12349
 44 Mo   -0.00000    0.38766    3.19120
 45 O     1.12755   -0.12316   -2.03509
 46 O    -1.12755   -0.12316   -2.03509
 47 O    -0.00000    0.20675   -0.25072
 48 O    -0.00000    0.00144    0.78385
 49 Mo   -0.00000    0.02220   -3.09413
 50 Mo   -0.00000    0.00119    2.35327
 51 O     2.46660    0.00147   -0.42643
 52 O    -2.46660    0.00147   -0.42643
 53 O     0.00000   -0.00691    2.34346
 54 O    -0.00000    0.00918   -3.03007
 55 Mo   -0.00000    0.00361    0.38121
 56 Mo   -0.00000    0.01828   -0.54968
 57 O     2.60971    0.00854   -0.24459
 58 O    -2.60971    0.00854   -0.24459
 59 O     0.00000   -0.06064    2.31954
 60 O    -0.00000    0.01708   -0.04704
 61 Mo    0.00000   -0.07851    0.17455
 62 Mo    0.00000   -0.01965    0.01406
 63 O     0.02656   -0.01984   -0.00468
 64 O    -0.02656   -0.01984   -0.00468
 65 O    -0.00000    0.08440   -0.03496
 66 O    -0.00000    0.01008   -0.04853
 67 Mo    0.00000   -0.12995    0.47043
 68 Mo   -0.00000    0.24775    0.34971
 69 O     0.05157    0.29624   -0.32965
 70 O    -0.05157    0.29624   -0.32965
 71 O     0.00000   -0.13665   -0.22657
 72 N    -0.00000    7.19447    1.68580
 73 N     0.00000   -6.17289    1.93760

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.950692   24.373021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.210155   24.318635    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:09  -2.38   +inf  -628.685092    4      1      
iter:   2  00:52:50  -1.75  -2.14  -646.597061    4      1      
iter:   3  00:55:32  -2.06  -1.48  -628.388230    3      1      
iter:   4  00:58:13  -2.66  -2.14  -628.110885    3      1      
iter:   5  01:00:53  -2.95  -2.28  -627.744750    4      1      
iter:   6  01:03:34  -3.34  -2.92  -627.713829    3      1      
iter:   7  01:06:15  -3.40  -2.99  -627.699458    3      1      
iter:   8  01:08:55  -3.63  -3.34  -627.709569    3      1      
iter:   9  01:11:36  -4.06  -3.12  -627.697545    3      1      
iter:  10  01:14:16  -4.10  -3.28  -627.701158    2      1      
iter:  11  01:16:56  -4.24  -3.37  -627.695969    3      1      
iter:  12  01:19:36  -4.46  -3.53  -627.695304    3      1      
iter:  13  01:22:17  -4.47  -3.69  -627.695885    3      1      
iter:  14  01:24:57  -4.86  -3.93  -627.695574    2      1      
iter:  15  01:27:38  -5.18  -4.02  -627.694578    3      1      
iter:  16  01:30:18  -5.53  -4.08  -627.695975    2      1      
iter:  17  01:32:57  -5.80  -3.98  -627.694769    2      1      
iter:  18  01:35:25  -6.12  -4.18  -627.695197    2      1      
iter:  19  01:37:51  -6.19  -4.49  -627.695319    2      1      
iter:  20  01:40:19  -6.51  -4.51  -627.695034    2      1      
iter:  21  01:42:46  -6.90  -4.57  -627.695088    2      1      
iter:  22  01:45:13  -7.10  -4.72  -627.695199    2      1      
iter:  23  01:47:40  -7.25  -4.99  -627.695179    2      1      
iter:  24  01:50:08  -7.46  -5.02  -627.695297    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243370, -43.332045, -0.481526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.235453
Potential:     -416.444566
External:        +0.000000
XC:            -434.282792
Entropy (-ST):   -1.328575
Local:          +12.460895
--------------------------
Free energy:   -628.359585
Extrapolated:  -627.695297

Fermi level: -5.32173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22535    0.06136
  0   316     -5.19513    0.04887
  0   317     -5.15245    0.03453
  0   318     -5.10837    0.02353

  1   315     -5.42429    0.32714
  1   316     -5.38344    0.28869
  1   317     -5.35735    0.26138
  1   318     -5.35086    0.25436



Forces in eV/Ang:
  0 O    -0.00000    0.00536    0.79204
  1 Mo    0.00000   -0.01567   -3.08918
  2 Mo    0.00000   -0.00144    2.36707
  3 O     2.47493    0.00103   -0.42523
  4 O    -2.47493    0.00103   -0.42523
  5 O    -0.00000    0.00860    2.33613
  6 O     0.00000   -0.00132   -3.05769
  7 Mo    0.00000   -0.19370    0.14497
  8 Mo   -0.00000    0.01351   -0.65423
  9 O     2.62348    0.01353   -0.21806
 10 O    -2.62348    0.01353   -0.21806
 11 O    -0.00000    0.00588    2.32156
 12 O     0.00000   -0.07489   -0.08542
 13 Mo    0.00000   -0.07846    0.08173
 14 Mo   -0.00000    0.00950    0.01935
 15 O     0.00143   -0.02249    0.01832
 16 O    -0.00143   -0.02249    0.01832
 17 O    -0.00000    0.40617   -1.18036
 18 O     0.00000   -0.04037    0.08283
 19 Mo   -0.00000    0.03475    0.16618
 20 Mo    0.00000   -1.89631   -0.13061
 21 O    -0.20957   -0.03092    0.03587
 22 O     0.20957   -0.03092    0.03587
 23 O    -0.00000    0.03965   -0.30655
 24 O     0.00000   -0.00322    0.79885
 25 Mo    0.00000   -0.01576   -3.10231
 26 Mo    0.00000   -0.00232    2.35845
 27 O     2.47323   -0.00077   -0.42635
 28 O    -2.47323   -0.00077   -0.42635
 29 O    -0.00000    0.00801    2.32501
 30 O     0.00000   -0.00760   -3.02860
 31 Mo   -0.00000    0.20765    0.13870
 32 Mo    0.00000   -0.03208   -0.49658
 33 O     2.61044   -0.01578   -0.22366
 34 O    -2.61044   -0.01578   -0.22366
 35 O    -0.00000    0.06333    2.32531
 36 O    -0.00000    0.07611   -0.09785
 37 Mo   -0.00000    0.03038    0.35074
 38 Mo   -0.00000    0.00491    0.02980
 39 O     0.05239    0.02341    0.00922
 40 O    -0.05239    0.02341    0.00922
 41 O     0.00000   -0.39179   -1.29610
 42 O    -0.00000    0.05135   -0.06097
 43 Mo    0.00000   -0.13812    0.11585
 44 Mo   -0.00000    0.48712    2.97148
 45 O     1.05807   -0.13865   -1.99177
 46 O    -1.05807   -0.13865   -1.99177
 47 O    -0.00000    0.18275   -0.23063
 48 O    -0.00000    0.00159    0.78270
 49 Mo   -0.00000    0.02191   -3.09170
 50 Mo   -0.00000    0.00133    2.35693
 51 O     2.46553    0.00137   -0.42611
 52 O    -2.46553    0.00137   -0.42611
 53 O     0.00000   -0.00649    2.34414
 54 O    -0.00000    0.00886   -3.03188
 55 Mo   -0.00000    0.00344    0.37966
 56 Mo   -0.00000    0.01793   -0.55206
 57 O     2.60943    0.00839   -0.24521
 58 O    -2.60943    0.00839   -0.24521
 59 O     0.00000   -0.06064    2.31903
 60 O    -0.00000    0.01692   -0.04581
 61 Mo    0.00000   -0.08413    0.16888
 62 Mo    0.00000   -0.02093    0.01958
 63 O     0.02459   -0.01931   -0.00408
 64 O    -0.02459   -0.01931   -0.00408
 65 O    -0.00000    0.08435   -0.03053
 66 O    -0.00000    0.01222   -0.05230
 67 Mo    0.00000   -0.11495    0.43995
 68 Mo   -0.00000    0.23718    0.32723
 69 O     0.05357    0.29430   -0.32268
 70 O    -0.05357    0.29430   -0.32268
 71 O     0.00000   -0.13343   -0.21619
 72 N    -0.00000    6.46591    1.57884
 73 N     0.00000   -5.43170    2.08008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.939633   24.371082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.208807   24.319351    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:56:08  -3.22   +inf  -627.712805    3      1      
iter:   2  01:58:49  -3.08  -2.75  -628.290911    4      1      
iter:   3  02:01:31  -3.00  -2.15  -628.167504    3      1      
iter:   4  02:04:12  -3.55  -2.26  -627.686148    3      1      
iter:   5  02:06:53  -3.81  -2.78  -627.629234    3      1      
iter:   6  02:09:33  -4.40  -3.72  -627.628640    3      1      
iter:   7  02:12:14  -4.57  -3.78  -627.627965    3      1      
iter:   8  02:14:54  -4.81  -3.77  -627.628536    3      1      
iter:   9  02:17:35  -4.99  -4.02  -627.627286    2      1      
iter:  10  02:20:14  -5.23  -3.91  -627.629607    2      1      
iter:  11  02:22:41  -5.50  -3.81  -627.628326    2      1      
iter:  12  02:25:08  -5.65  -4.27  -627.627659    2      1      
iter:  13  02:27:36  -5.93  -4.31  -627.627989    2      1      
iter:  14  02:30:03  -6.46  -4.73  -627.627955    2      1      
iter:  15  02:32:30  -6.83  -4.80  -627.627911    2      1      
iter:  16  02:34:57  -6.97  -4.76  -627.627981    2      1      
iter:  17  02:37:23  -7.16  -5.00  -627.627974    2      1      
iter:  18  02:39:50  -7.35  -5.04  -627.627939    2      1      
iter:  19  02:42:18  -7.56  -5.09  -627.628129    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243487, -43.324685, -0.495172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +210.402903
Potential:     -415.742595
External:        +0.000000
XC:            -434.087063
Entropy (-ST):   -1.328546
Local:          +12.462898
--------------------------
Free energy:   -628.292402
Extrapolated:  -627.628129

Fermi level: -5.33518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23858    0.06126
  0   316     -5.20847    0.04883
  0   317     -5.16614    0.03460
  0   318     -5.12165    0.02349

  1   315     -5.43759    0.32701
  1   316     -5.39942    0.29124
  1   317     -5.37073    0.26131
  1   318     -5.36413    0.25416



Forces in eV/Ang:
  0 O    -0.00000    0.00542    0.79164
  1 Mo    0.00000   -0.01535   -3.09008
  2 Mo    0.00000   -0.00144    2.36617
  3 O     2.47458    0.00103   -0.42516
  4 O    -2.47458    0.00103   -0.42516
  5 O    -0.00000    0.00865    2.33560
  6 O     0.00000   -0.00116   -3.05746
  7 Mo    0.00000   -0.19388    0.14515
  8 Mo   -0.00000    0.01371   -0.65311
  9 O     2.62353    0.01333   -0.21835
 10 O    -2.62353    0.01333   -0.21835
 11 O    -0.00000    0.00567    2.32070
 12 O     0.00000   -0.07412   -0.08799
 13 Mo    0.00000   -0.07915    0.08306
 14 Mo   -0.00000    0.00928    0.01905
 15 O     0.00136   -0.02332    0.01759
 16 O    -0.00136   -0.02332    0.01759
 17 O    -0.00000    0.41393   -1.21825
 18 O     0.00000   -0.04150    0.08467
 19 Mo   -0.00000    0.03543    0.17394
 20 Mo    0.00000   -1.89731   -0.07322
 21 O    -0.21197   -0.03703    0.02956
 22 O     0.21197   -0.03703    0.02956
 23 O    -0.00000    0.03581   -0.31517
 24 O     0.00000   -0.00320    0.79877
 25 Mo    0.00000   -0.01628   -3.10338
 26 Mo    0.00000   -0.00232    2.35748
 27 O     2.47292   -0.00078   -0.42624
 28 O    -2.47292   -0.00078   -0.42624
 29 O    -0.00000    0.00817    2.32455
 30 O     0.00000   -0.00776   -3.02841
 31 Mo   -0.00000    0.20778    0.13870
 32 Mo    0.00000   -0.03235   -0.49531
 33 O     2.61038   -0.01563   -0.22389
 34 O    -2.61038   -0.01563   -0.22389
 35 O    -0.00000    0.06326    2.32531
 36 O    -0.00000    0.07585   -0.10073
 37 Mo   -0.00000    0.02682    0.34959
 38 Mo   -0.00000    0.00561    0.03061
 39 O     0.05290    0.02417    0.00853
 40 O    -0.05290    0.02417    0.00853
 41 O     0.00000   -0.39872   -1.30013
 42 O    -0.00000    0.05471   -0.06456
 43 Mo    0.00000   -0.13970    0.11853
 44 Mo   -0.00000    0.46226    3.04844
 45 O     1.07916   -0.13301   -2.00798
 46 O    -1.07916   -0.13301   -2.00798
 47 O    -0.00000    0.19095   -0.23800
 48 O    -0.00000    0.00155    0.78254
 49 Mo   -0.00000    0.02201   -3.09278
 50 Mo   -0.00000    0.00129    2.35590
 51 O     2.46521    0.00140   -0.42600
 52 O    -2.46521    0.00140   -0.42600
 53 O     0.00000   -0.00659    2.34377
 54 O    -0.00000    0.00899   -3.03146
 55 Mo   -0.00000    0.00349    0.37972
 56 Mo   -0.00000    0.01794   -0.55215
 57 O     2.60943    0.00848   -0.24549
 58 O    -2.60943    0.00848   -0.24549
 59 O     0.00000   -0.06061    2.31915
 60 O    -0.00000    0.01680   -0.04624
 61 Mo    0.00000   -0.08116    0.17036
 62 Mo    0.00000   -0.02079    0.01742
 63 O     0.02529   -0.01945   -0.00416
 64 O    -0.02529   -0.01945   -0.00416
 65 O    -0.00000    0.08378   -0.03316
 66 O    -0.00000    0.01044   -0.05110
 67 Mo    0.00000   -0.11960    0.45163
 68 Mo   -0.00000    0.23999    0.33732
 69 O     0.05280    0.29512   -0.32510
 70 O    -0.05280    0.29512   -0.32510
 71 O     0.00000   -0.13409   -0.21974
 72 N    -0.00000    6.72798    1.57997
 73 N     0.00000   -5.73165    2.02734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.930970   24.368829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.207665   24.318906    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:17  -3.48   +inf  -627.597930    3      1      
iter:   2  02:50:59  -3.57  -2.89  -627.681085    4      1      
iter:   3  02:53:41  -3.60  -2.62  -627.661656    3      1      
iter:   4  02:56:22  -3.69  -2.56  -627.637763    3      1      
iter:   5  02:59:04  -4.17  -2.73  -627.572025    3      1      
iter:   6  03:01:45  -4.57  -3.88  -627.570862    3      1      
iter:   7  03:04:26  -4.95  -3.96  -627.570436    2      1      
iter:   8  03:07:07  -5.13  -3.77  -627.571274    2      1      
iter:   9  03:09:48  -5.32  -4.18  -627.570677    3      1      
iter:  10  03:12:28  -5.54  -4.05  -627.571105    2      1      
iter:  11  03:15:08  -5.75  -4.35  -627.571499    2      1      
iter:  12  03:17:48  -5.91  -4.26  -627.571188    2      1      
iter:  13  03:20:15  -6.08  -4.61  -627.571257    2      1      
iter:  14  03:22:42  -6.50  -4.56  -627.571127    2      1      
iter:  15  03:25:09  -6.82  -4.88  -627.570934    2      1      
iter:  16  03:27:36  -7.18  -4.77  -627.571106    2      1      
iter:  17  03:30:04  -7.50  -4.92  -627.571107    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243511, -43.318938, -0.505761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.914415
Potential:     -415.326343
External:        +0.000000
XC:            -433.957991
Entropy (-ST):   -1.328747
Local:          +12.463185
--------------------------
Free energy:   -628.235481
Extrapolated:  -627.571107

Fermi level: -5.34496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.24795    0.06108
  0   316     -5.21865    0.04899
  0   317     -5.17599    0.03463
  0   318     -5.13143    0.02349

  1   315     -5.44749    0.32711
  1   316     -5.41100    0.29305
  1   317     -5.38070    0.26152
  1   318     -5.37372    0.25397



Forces in eV/Ang:
  0 O    -0.00000    0.00546    0.79147
  1 Mo    0.00000   -0.01506   -3.08933
  2 Mo    0.00000   -0.00143    2.36732
  3 O     2.47543    0.00102   -0.42455
  4 O    -2.47543    0.00102   -0.42455
  5 O    -0.00000    0.00874    2.33635
  6 O     0.00000   -0.00100   -3.05682
  7 Mo    0.00000   -0.19385    0.14562
  8 Mo   -0.00000    0.01378   -0.65231
  9 O     2.62367    0.01319   -0.21825
 10 O    -2.62367    0.01319   -0.21825
 11 O    -0.00000    0.00556    2.32030
 12 O     0.00000   -0.07355   -0.08918
 13 Mo    0.00000   -0.07947    0.08596
 14 Mo   -0.00000    0.00935    0.02048
 15 O     0.00116   -0.02382    0.01766
 16 O    -0.00116   -0.02382    0.01766
 17 O    -0.00000    0.42050   -1.24968
 18 O     0.00000   -0.04242    0.08625
 19 Mo   -0.00000    0.03586    0.17591
 20 Mo    0.00000   -1.89384   -0.04242
 21 O    -0.21232   -0.04244    0.01958
 22 O     0.21232   -0.04244    0.01958
 23 O    -0.00000    0.03540   -0.32187
 24 O     0.00000   -0.00317    0.79885
 25 Mo    0.00000   -0.01676   -3.10271
 26 Mo    0.00000   -0.00235    2.35857
 27 O     2.47380   -0.00078   -0.42558
 28 O    -2.47380   -0.00078   -0.42558
 29 O    -0.00000    0.00825    2.32525
 30 O     0.00000   -0.00790   -3.02790
 31 Mo   -0.00000    0.20769    0.13903
 32 Mo    0.00000   -0.03251   -0.49414
 33 O     2.61041   -0.01554   -0.22384
 34 O    -2.61041   -0.01554   -0.22384
 35 O    -0.00000    0.06324    2.32545
 36 O    -0.00000    0.07578   -0.10209
 37 Mo   -0.00000    0.02422    0.35079
 38 Mo   -0.00000    0.00642    0.03303
 39 O     0.05313    0.02457    0.00851
 40 O    -0.05313    0.02457    0.00851
 41 O     0.00000   -0.40420   -1.30274
 42 O    -0.00000    0.05635   -0.06761
 43 Mo    0.00000   -0.14122    0.11974
 44 Mo   -0.00000    0.43808    3.10057
 45 O     1.09629   -0.12902   -2.02021
 46 O    -1.09629   -0.12902   -2.02021
 47 O    -0.00000    0.19670   -0.24300
 48 O    -0.00000    0.00153    0.78256
 49 Mo   -0.00000    0.02211   -3.09220
 50 Mo   -0.00000    0.00129    2.35694
 51 O     2.46612    0.00143   -0.42535
 52 O    -2.46612    0.00143   -0.42535
 53 O     0.00000   -0.00669    2.34451
 54 O    -0.00000    0.00909   -3.03080
 55 Mo   -0.00000    0.00357    0.38015
 56 Mo   -0.00000    0.01797   -0.55182
 57 O     2.60957    0.00854   -0.24535
 58 O    -2.60957    0.00854   -0.24535
 59 O     0.00000   -0.06067    2.31955
 60 O    -0.00000    0.01669   -0.04633
 61 Mo    0.00000   -0.07964    0.17258
 62 Mo    0.00000   -0.02107    0.01714
 63 O     0.02531   -0.01954   -0.00416
 64 O    -0.02531   -0.01954   -0.00416
 65 O    -0.00000    0.08416   -0.03227
 66 O    -0.00000    0.01011   -0.05012
 67 Mo    0.00000   -0.12326    0.45791
 68 Mo   -0.00000    0.24084    0.33706
 69 O     0.05252    0.29659   -0.33032
 70 O    -0.05252    0.29659   -0.33032
 71 O     0.00000   -0.13526   -0.22357
 72 N    -0.00000    6.94620    1.60662
 73 N     0.00000   -5.93866    1.99515

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.928540   24.368017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.207669   24.317726    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:36:03  -4.51   +inf  -627.551099    3      1      
iter:   2  03:38:44  -4.42  -3.39  -627.605513    3      1      
iter:   3  03:41:25  -4.82  -2.79  -627.556678    3      1      
iter:   4  03:44:06  -4.85  -3.39  -627.552968    3      1      
iter:   5  03:46:48  -5.19  -3.59  -627.550143    3      1      
iter:   6  03:49:29  -5.59  -4.25  -627.550481    2      1      
iter:   7  03:52:11  -5.82  -4.52  -627.550128    2      1      
iter:   8  03:54:52  -6.11  -4.26  -627.550642    2      1      
iter:   9  03:57:35  -6.23  -4.68  -627.550608    2      1      
iter:  10  04:00:17  -6.43  -4.72  -627.550397    2      1      
iter:  11  04:02:58  -6.66  -4.83  -627.550569    2      1      
iter:  12  04:05:25  -7.01  -4.82  -627.550562    2      1      
iter:  13  04:07:52  -7.41  -5.01  -627.550474    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243481, -43.316984, -0.509476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.820387
Potential:     -415.243800
External:        +0.000000
XC:            -433.925032
Entropy (-ST):   -1.328797
Local:          +12.462369
--------------------------
Free energy:   -628.214873
Extrapolated:  -627.550474

Fermi level: -5.34834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25123    0.06104
  0   316     -5.22224    0.04907
  0   317     -5.17938    0.03463
  0   318     -5.13485    0.02350

  1   315     -5.45104    0.32726
  1   316     -5.41497    0.29364
  1   317     -5.38421    0.26166
  1   318     -5.37706    0.25391



Forces in eV/Ang:
  0 O    -0.00000    0.00548    0.79136
  1 Mo    0.00000   -0.01494   -3.08947
  2 Mo    0.00000   -0.00143    2.36770
  3 O     2.47578    0.00103   -0.42443
  4 O    -2.47578    0.00103   -0.42443
  5 O    -0.00000    0.00876    2.33643
  6 O     0.00000   -0.00095   -3.05640
  7 Mo    0.00000   -0.19382    0.14587
  8 Mo   -0.00000    0.01377   -0.65171
  9 O     2.62385    0.01314   -0.21817
 10 O    -2.62385    0.01314   -0.21817
 11 O    -0.00000    0.00551    2.32029
 12 O     0.00000   -0.07327   -0.08967
 13 Mo    0.00000   -0.08030    0.08678
 14 Mo   -0.00000    0.00931    0.02115
 15 O     0.00111   -0.02403    0.01789
 16 O    -0.00111   -0.02403    0.01789
 17 O    -0.00000    0.42240   -1.25886
 18 O     0.00000   -0.04297    0.08706
 19 Mo   -0.00000    0.03625    0.17768
 20 Mo    0.00000   -1.89448   -0.02592
 21 O    -0.21254   -0.04381    0.01804
 22 O     0.21254   -0.04381    0.01804
 23 O    -0.00000    0.03540   -0.32364
 24 O     0.00000   -0.00314    0.79884
 25 Mo    0.00000   -0.01695   -3.10288
 26 Mo    0.00000   -0.00236    2.35895
 27 O     2.47416   -0.00079   -0.42546
 28 O    -2.47416   -0.00079   -0.42546
 29 O    -0.00000    0.00831    2.32526
 30 O     0.00000   -0.00795   -3.02754
 31 Mo   -0.00000    0.20764    0.13921
 32 Mo    0.00000   -0.03261   -0.49344
 33 O     2.61054   -0.01550   -0.22376
 34 O    -2.61054   -0.01550   -0.22376
 35 O    -0.00000    0.06320    2.32571
 36 O    -0.00000    0.07562   -0.10285
 37 Mo   -0.00000    0.02373    0.35240
 38 Mo   -0.00000    0.00649    0.03435
 39 O     0.05332    0.02475    0.00867
 40 O    -0.05332    0.02475    0.00867
 41 O     0.00000   -0.40585   -1.30584
 42 O    -0.00000    0.05686   -0.06870
 43 Mo    0.00000   -0.14219    0.12009
 44 Mo   -0.00000    0.43163    3.11853
 45 O     1.10629   -0.12873   -2.02775
 46 O    -1.10629   -0.12873   -2.02775
 47 O    -0.00000    0.19853   -0.24385
 48 O    -0.00000    0.00151    0.78253
 49 Mo   -0.00000    0.02214   -3.09243
 50 Mo   -0.00000    0.00127    2.35728
 51 O     2.46649    0.00144   -0.42522
 52 O    -2.46649    0.00144   -0.42522
 53 O     0.00000   -0.00674    2.34452
 54 O    -0.00000    0.00913   -3.03039
 55 Mo   -0.00000    0.00358    0.38034
 56 Mo   -0.00000    0.01808   -0.55139
 57 O     2.60971    0.00855   -0.24525
 58 O    -2.60971    0.00855   -0.24525
 59 O     0.00000   -0.06064    2.31989
 60 O    -0.00000    0.01679   -0.04661
 61 Mo    0.00000   -0.07916    0.17368
 62 Mo    0.00000   -0.02088    0.01732
 63 O     0.02529   -0.01957   -0.00403
 64 O    -0.02529   -0.01957   -0.00403
 65 O    -0.00000    0.08432   -0.03169
 66 O    -0.00000    0.01027   -0.04984
 67 Mo    0.00000   -0.12476    0.46105
 68 Mo   -0.00000    0.24224    0.33844
 69 O     0.05265    0.29784   -0.33168
 70 O    -0.05265    0.29784   -0.33168
 71 O     0.00000   -0.13554   -0.22417
 72 N    -0.00000    7.00072    1.62918
 73 N     0.00000   -5.97301    1.99717

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.924231   24.366154    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.209830   24.311555    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:13:52  -3.60   +inf  -627.545219    3      1      
iter:   2  04:16:34  -3.18  -2.85  -628.237382    3      1      
iter:   3  04:19:15  -3.27  -2.12  -627.642415    3      1      
iter:   4  04:21:57  -3.94  -2.55  -627.521947    3      1      
iter:   5  04:24:38  -4.27  -2.94  -627.492888    3      1      
iter:   6  04:27:20  -4.86  -3.74  -627.492526    3      1      
iter:   7  04:30:01  -5.02  -3.95  -627.491734    2      1      
iter:   8  04:32:42  -5.12  -3.85  -627.492376    2      1      
iter:   9  04:35:22  -5.29  -4.19  -627.491008    2      1      
iter:  10  04:38:03  -5.49  -3.80  -627.493108    2      1      
iter:  11  04:40:43  -5.64  -3.95  -627.492010    2      1      
iter:  12  04:43:10  -5.76  -4.56  -627.491806    2      1      
iter:  13  04:45:38  -6.33  -4.63  -627.492043    2      1      
iter:  14  04:48:05  -6.81  -4.80  -627.491934    2      1      
iter:  15  04:50:33  -7.18  -4.89  -627.491997    2      1      
iter:  16  04:53:02  -7.46  -4.95  -627.491981    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243498, -43.311891, -0.519447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.500293
Potential:     -414.946901
External:        +0.000000
XC:            -433.842385
Entropy (-ST):   -1.328346
Local:          +12.461185
--------------------------
Free energy:   -628.156154
Extrapolated:  -627.491981

Fermi level: -5.35804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26085    0.06100
  0   316     -5.23198    0.04908
  0   317     -5.18904    0.03462
  0   318     -5.14451    0.02349

  1   315     -5.46084    0.32735
  1   316     -5.42716    0.29611
  1   317     -5.39387    0.26161
  1   318     -5.38668    0.25384



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79156
  1 Mo    0.00000   -0.01452   -3.09008
  2 Mo    0.00000   -0.00141    2.36665
  3 O     2.47545    0.00103   -0.42452
  4 O    -2.47545    0.00103   -0.42452
  5 O    -0.00000    0.00874    2.33601
  6 O     0.00000   -0.00077   -3.05715
  7 Mo    0.00000   -0.19386    0.14603
  8 Mo   -0.00000    0.01387   -0.65107
  9 O     2.62435    0.01296   -0.21808
 10 O    -2.62435    0.01296   -0.21808
 11 O    -0.00000    0.00534    2.32003
 12 O     0.00000   -0.07296   -0.09141
 13 Mo    0.00000   -0.08408    0.08783
 14 Mo   -0.00000    0.00946    0.02151
 15 O     0.00117   -0.02442    0.01817
 16 O    -0.00117   -0.02442    0.01817
 17 O    -0.00000    0.42744   -1.28684
 18 O     0.00000   -0.04428    0.08843
 19 Mo   -0.00000    0.03622    0.18209
 20 Mo    0.00000   -1.88950    0.02840
 21 O    -0.21428   -0.04756    0.01375
 22 O     0.21428   -0.04756    0.01375
 23 O    -0.00000    0.03424   -0.32985
 24 O     0.00000   -0.00310    0.79932
 25 Mo    0.00000   -0.01757   -3.10367
 26 Mo    0.00000   -0.00240    2.35794
 27 O     2.47388   -0.00080   -0.42552
 28 O    -2.47388   -0.00080   -0.42552
 29 O    -0.00000    0.00849    2.32459
 30 O     0.00000   -0.00802   -3.02845
 31 Mo   -0.00000    0.20758    0.13923
 32 Mo    0.00000   -0.03289   -0.49219
 33 O     2.61095   -0.01538   -0.22364
 34 O    -2.61095   -0.01538   -0.22364
 35 O    -0.00000    0.06317    2.32607
 36 O    -0.00000    0.07498   -0.10500
 37 Mo   -0.00000    0.02348    0.35723
 38 Mo   -0.00000    0.00719    0.03673
 39 O     0.05407    0.02488    0.00882
 40 O    -0.05407    0.02488    0.00882
 41 O     0.00000   -0.41213   -1.32907
 42 O    -0.00000    0.05912   -0.07220
 43 Mo    0.00000   -0.14508    0.12003
 44 Mo   -0.00000    0.42357    3.17495
 45 O     1.14209   -0.13123   -2.05414
 46 O    -1.14209   -0.13123   -2.05414
 47 O    -0.00000    0.20601   -0.24822
 48 O    -0.00000    0.00146    0.78300
 49 Mo   -0.00000    0.02224   -3.09325
 50 Mo   -0.00000    0.00125    2.35619
 51 O     2.46622    0.00148   -0.42528
 52 O    -2.46622    0.00148   -0.42528
 53 O     0.00000   -0.00687    2.34394
 54 O    -0.00000    0.00917   -3.03109
 55 Mo   -0.00000    0.00368    0.38042
 56 Mo   -0.00000    0.01831   -0.55086
 57 O     2.60998    0.00859   -0.24516
 58 O    -2.60998    0.00859   -0.24516
 59 O     0.00000   -0.06065    2.32042
 60 O    -0.00000    0.01770   -0.04784
 61 Mo    0.00000   -0.07805    0.17816
 62 Mo    0.00000   -0.02128    0.01631
 63 O     0.02594   -0.01944   -0.00413
 64 O    -0.02594   -0.01944   -0.00413
 65 O    -0.00000    0.08544   -0.03286
 66 O    -0.00000    0.00999   -0.04937
 67 Mo    0.00000   -0.12912    0.47040
 68 Mo   -0.00000    0.24649    0.34648
 69 O     0.05511    0.30545   -0.33828
 70 O    -0.05511    0.30545   -0.33828
 71 O     0.00000   -0.13603   -0.22681
 72 N    -0.00000    7.13673    1.63728
 73 N     0.00000   -6.06084    1.96234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.927408   24.367085    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.211103   24.309860    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:15  -4.43   +inf  -627.505059    3      1      
iter:   2  05:02:02  -4.89  -3.80  -627.509555    3      1      
iter:   3  05:04:49  -4.80  -3.48  -627.509801    3      1      
iter:   4  05:07:37  -4.95  -3.02  -627.505164    3      1      
iter:   5  05:10:25  -5.31  -3.84  -627.505336    3      1      
iter:   6  05:13:12  -5.82  -4.42  -627.505229    2      1      
iter:   7  05:16:00  -6.02  -4.65  -627.505514    2      1      
iter:   8  05:18:49  -6.29  -4.32  -627.505128    2      1      
iter:   9  05:21:20  -6.44  -4.90  -627.505111    2      1      
iter:  10  05:23:52  -6.76  -4.99  -627.505108    2      1      
iter:  11  05:26:23  -7.03  -4.77  -627.505006    2      1      
iter:  12  05:28:54  -7.34  -4.72  -627.505113    2      1      
iter:  13  05:31:25  -7.51  -5.16  -627.505057    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243456, -43.313118, -0.517436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.698203
Potential:     -415.118120
External:        +0.000000
XC:            -433.882697
Entropy (-ST):   -1.328316
Local:          +12.461716
--------------------------
Free energy:   -628.169215
Extrapolated:  -627.505057

Fermi level: -5.35584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25867    0.06101
  0   316     -5.22992    0.04914
  0   317     -5.18671    0.03458
  0   318     -5.14239    0.02351

  1   315     -5.45870    0.32739
  1   316     -5.42452    0.29567
  1   317     -5.39179    0.26174
  1   318     -5.38452    0.25387



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79135
  1 Mo    0.00000   -0.01453   -3.08953
  2 Mo    0.00000   -0.00142    2.36711
  3 O     2.47603    0.00102   -0.42452
  4 O    -2.47603    0.00102   -0.42452
  5 O    -0.00000    0.00871    2.33641
  6 O     0.00000   -0.00080   -3.05663
  7 Mo    0.00000   -0.19385    0.14613
  8 Mo   -0.00000    0.01383   -0.65123
  9 O     2.62425    0.01305   -0.21801
 10 O    -2.62425    0.01305   -0.21801
 11 O    -0.00000    0.00536    2.31976
 12 O     0.00000   -0.07307   -0.09106
 13 Mo    0.00000   -0.08549    0.08615
 14 Mo   -0.00000    0.00930    0.02119
 15 O     0.00108   -0.02431    0.01816
 16 O    -0.00108   -0.02431    0.01816
 17 O    -0.00000    0.42450   -1.27453
 18 O     0.00000   -0.04433    0.08779
 19 Mo   -0.00000    0.03640    0.18170
 20 Mo    0.00000   -1.88830    0.04016
 21 O    -0.21505   -0.04485    0.01851
 22 O     0.21505   -0.04485    0.01851
 23 O    -0.00000    0.03463   -0.32894
 24 O     0.00000   -0.00308    0.79906
 25 Mo    0.00000   -0.01749   -3.10309
 26 Mo    0.00000   -0.00239    2.35840
 27 O     2.47445   -0.00079   -0.42552
 28 O    -2.47445   -0.00079   -0.42552
 29 O    -0.00000    0.00848    2.32494
 30 O     0.00000   -0.00800   -3.02788
 31 Mo   -0.00000    0.20759    0.13936
 32 Mo    0.00000   -0.03293   -0.49217
 33 O     2.61087   -0.01545   -0.22357
 34 O    -2.61087   -0.01545   -0.22357
 35 O    -0.00000    0.06321    2.32559
 36 O    -0.00000    0.07479   -0.10481
 37 Mo   -0.00000    0.02497    0.35816
 38 Mo   -0.00000    0.00701    0.03666
 39 O     0.05407    0.02471    0.00871
 40 O    -0.05407    0.02471    0.00871
 41 O     0.00000   -0.41021   -1.33438
 42 O    -0.00000    0.05869   -0.07189
 43 Mo    0.00000   -0.14532    0.11783
 44 Mo   -0.00000    0.43139    3.16707
 45 O     1.14387   -0.13465   -2.05656
 46 O    -1.14387   -0.13465   -2.05656
 47 O    -0.00000    0.20506   -0.24746
 48 O    -0.00000    0.00144    0.78278
 49 Mo   -0.00000    0.02220   -3.09270
 50 Mo   -0.00000    0.00124    2.35665
 51 O     2.46677    0.00147   -0.42529
 52 O    -2.46677    0.00147   -0.42529
 53 O     0.00000   -0.00686    2.34424
 54 O    -0.00000    0.00917   -3.03056
 55 Mo   -0.00000    0.00364    0.38052
 56 Mo   -0.00000    0.01844   -0.55062
 57 O     2.60981    0.00855   -0.24508
 58 O    -2.60981    0.00855   -0.24508
 59 O     0.00000   -0.06067    2.31990
 60 O    -0.00000    0.01797   -0.04799
 61 Mo    0.00000   -0.07851    0.17846
 62 Mo    0.00000   -0.02100    0.01668
 63 O     0.02586   -0.01932   -0.00437
 64 O    -0.02586   -0.01932   -0.00437
 65 O    -0.00000    0.08552   -0.03307
 66 O    -0.00000    0.01052   -0.04999
 67 Mo    0.00000   -0.12866    0.46822
 68 Mo   -0.00000    0.24849    0.34863
 69 O     0.05573    0.30613   -0.33756
 70 O    -0.05573    0.30613   -0.33756
 71 O     0.00000   -0.13586   -0.22598
 72 N    -0.00000    7.07891    1.60423
 73 N     0.00000   -6.01932    1.97756

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.929323   24.367525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.211935   24.309637    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:37:39  -4.82   +inf  -627.529080    2      1      
iter:   2  05:40:27  -3.74  -3.13  -627.740411    3      1      
iter:   3  05:43:15  -4.12  -2.37  -627.512663    3      1      
iter:   4  05:46:03  -4.63  -3.51  -627.513461    3      1      
iter:   5  05:48:51  -5.06  -4.10  -627.513640    3      1      
iter:   6  05:51:39  -5.35  -4.20  -627.513993    2      1      
iter:   7  05:54:26  -5.71  -4.77  -627.514116    2      1      
iter:   8  05:57:13  -6.13  -4.60  -627.513880    2      1      
iter:   9  06:00:00  -6.33  -4.92  -627.513986    2      1      
iter:  10  06:02:46  -6.66  -5.03  -627.513920    2      1      
iter:  11  06:05:33  -6.89  -5.29  -627.513923    2      1      
iter:  12  06:08:20  -7.18  -5.34  -627.513955    2      1      
iter:  13  06:10:51  -7.54  -5.17  -627.513904    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243454, -43.314008, -0.515819) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.752349
Potential:     -415.164611
External:        +0.000000
XC:            -433.900187
Entropy (-ST):   -1.328171
Local:          +12.462630
--------------------------
Free energy:   -628.177990
Extrapolated:  -627.513904

Fermi level: -5.35440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25725    0.06102
  0   316     -5.22831    0.04907
  0   317     -5.18526    0.03458
  0   318     -5.14091    0.02350

  1   315     -5.45712    0.32727
  1   316     -5.42307    0.29567
  1   317     -5.39024    0.26163
  1   318     -5.38310    0.25389



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79146
  1 Mo    0.00000   -0.01461   -3.08955
  2 Mo    0.00000   -0.00141    2.36680
  3 O     2.47565    0.00102   -0.42455
  4 O    -2.47565    0.00102   -0.42455
  5 O    -0.00000    0.00870    2.33622
  6 O     0.00000   -0.00082   -3.05690
  7 Mo    0.00000   -0.19384    0.14615
  8 Mo   -0.00000    0.01384   -0.65125
  9 O     2.62400    0.01307   -0.21784
 10 O    -2.62400    0.01307   -0.21784
 11 O    -0.00000    0.00538    2.31966
 12 O     0.00000   -0.07325   -0.09123
 13 Mo    0.00000   -0.08568    0.08525
 14 Mo   -0.00000    0.00928    0.02055
 15 O     0.00112   -0.02414    0.01819
 16 O    -0.00112   -0.02414    0.01819
 17 O    -0.00000    0.42426   -1.26998
 18 O     0.00000   -0.04415    0.08761
 19 Mo   -0.00000    0.03633    0.18105
 20 Mo    0.00000   -1.88659    0.03658
 21 O    -0.21451   -0.04415    0.01888
 22 O     0.21451   -0.04415    0.01888
 23 O    -0.00000    0.03500   -0.32775
 24 O     0.00000   -0.00308    0.79911
 25 Mo    0.00000   -0.01737   -3.10309
 26 Mo    0.00000   -0.00239    2.35809
 27 O     2.47407   -0.00079   -0.42556
 28 O    -2.47407   -0.00079   -0.42556
 29 O    -0.00000    0.00845    2.32485
 30 O     0.00000   -0.00797   -3.02812
 31 Mo   -0.00000    0.20759    0.13939
 32 Mo    0.00000   -0.03292   -0.49224
 33 O     2.61064   -0.01546   -0.22340
 34 O    -2.61064   -0.01546   -0.22340
 35 O    -0.00000    0.06321    2.32538
 36 O    -0.00000    0.07490   -0.10483
 37 Mo   -0.00000    0.02554    0.35795
 38 Mo   -0.00000    0.00691    0.03586
 39 O     0.05409    0.02457    0.00878
 40 O    -0.05409    0.02457    0.00878
 41 O     0.00000   -0.41025   -1.33679
 42 O    -0.00000    0.05840   -0.07133
 43 Mo    0.00000   -0.14494    0.11798
 44 Mo   -0.00000    0.43717    3.15983
 45 O     1.14042   -0.13583   -2.05426
 46 O    -1.14042   -0.13583   -2.05426
 47 O    -0.00000    0.20395   -0.24654
 48 O    -0.00000    0.00145    0.78284
 49 Mo   -0.00000    0.02216   -3.09268
 50 Mo   -0.00000    0.00124    2.35633
 51 O     2.46639    0.00147   -0.42533
 52 O    -2.46639    0.00147   -0.42533
 53 O     0.00000   -0.00683    2.34410
 54 O    -0.00000    0.00913   -3.03082
 55 Mo   -0.00000    0.00362    0.38059
 56 Mo   -0.00000    0.01843   -0.55052
 57 O     2.60958    0.00854   -0.24494
 58 O    -2.60958    0.00854   -0.24494
 59 O     0.00000   -0.06067    2.31968
 60 O    -0.00000    0.01795   -0.04812
 61 Mo    0.00000   -0.07856    0.17810
 62 Mo    0.00000   -0.02100    0.01636
 63 O     0.02586   -0.01931   -0.00429
 64 O    -0.02586   -0.01931   -0.00429
 65 O    -0.00000    0.08549   -0.03325
 66 O    -0.00000    0.01054   -0.05010
 67 Mo    0.00000   -0.12827    0.46708
 68 Mo   -0.00000    0.24758    0.34828
 69 O     0.05623    0.30634   -0.33769
 70 O    -0.05623    0.30634   -0.33769
 71 O     0.00000   -0.13540   -0.22541
 72 N    -0.00000    7.04317    1.58001
 73 N     0.00000   -5.99571    1.97594

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.929967   24.367345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.212680   24.309137    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:06  -5.64   +inf  -627.514431    2      1      
iter:   2  06:19:53  -5.16  -3.82  -627.514125    2      1      
iter:   3  06:22:41  -5.26  -3.13  -627.513323    3      1      
iter:   4  06:25:27  -5.96  -4.13  -627.513020    2      1      
iter:   5  06:28:14  -6.56  -4.55  -627.512760    2      1      
iter:   6  06:31:01  -6.93  -5.37  -627.512761    2      1      
iter:   7  06:33:48  -7.32  -5.49  -627.512735    2      1      
iter:   8  06:36:35  -7.60  -5.37  -627.512769    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243474, -43.314044, -0.516008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.749786
Potential:     -415.159404
External:        +0.000000
XC:            -433.901236
Entropy (-ST):   -1.328043
Local:          +12.462106
--------------------------
Free energy:   -628.176791
Extrapolated:  -627.512769

Fermi level: -5.35467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25753    0.06103
  0   316     -5.22852    0.04905
  0   317     -5.18557    0.03459
  0   318     -5.14117    0.02350

  1   315     -5.45736    0.32725
  1   316     -5.42358    0.29589
  1   317     -5.39045    0.26156
  1   318     -5.38338    0.25390



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79167
  1 Mo    0.00000   -0.01462   -3.08983
  2 Mo    0.00000   -0.00141    2.36675
  3 O     2.47549    0.00102   -0.42471
  4 O    -2.47549    0.00102   -0.42471
  5 O    -0.00000    0.00869    2.33570
  6 O     0.00000   -0.00082   -3.05723
  7 Mo    0.00000   -0.19386    0.14558
  8 Mo   -0.00000    0.01387   -0.65182
  9 O     2.62406    0.01306   -0.21843
 10 O    -2.62406    0.01306   -0.21843
 11 O    -0.00000    0.00537    2.31982
 12 O     0.00000   -0.07334   -0.09150
 13 Mo    0.00000   -0.08588    0.08577
 14 Mo   -0.00000    0.00930    0.02064
 15 O     0.00121   -0.02416    0.01805
 16 O    -0.00121   -0.02416    0.01805
 17 O    -0.00000    0.42541   -1.26960
 18 O     0.00000   -0.04415    0.08764
 19 Mo   -0.00000    0.03600    0.18071
 20 Mo    0.00000   -1.88664    0.03690
 21 O    -0.21426   -0.04440    0.01799
 22 O     0.21426   -0.04440    0.01799
 23 O    -0.00000    0.03527   -0.32744
 24 O     0.00000   -0.00309    0.79930
 25 Mo    0.00000   -0.01736   -3.10339
 26 Mo    0.00000   -0.00240    2.35806
 27 O     2.47391   -0.00079   -0.42572
 28 O    -2.47391   -0.00079   -0.42572
 29 O    -0.00000    0.00844    2.32427
 30 O     0.00000   -0.00796   -3.02845
 31 Mo   -0.00000    0.20761    0.13881
 32 Mo    0.00000   -0.03293   -0.49281
 33 O     2.61070   -0.01546   -0.22400
 34 O    -2.61070   -0.01546   -0.22400
 35 O    -0.00000    0.06321    2.32562
 36 O    -0.00000    0.07502   -0.10509
 37 Mo   -0.00000    0.02578    0.35904
 38 Mo   -0.00000    0.00689    0.03609
 39 O     0.05421    0.02458    0.00866
 40 O    -0.05421    0.02458    0.00866
 41 O     0.00000   -0.41138   -1.33974
 42 O    -0.00000    0.05840   -0.07118
 43 Mo    0.00000   -0.14464    0.11799
 44 Mo   -0.00000    0.44003    3.16042
 45 O     1.14171   -0.13643   -2.05643
 46 O    -1.14171   -0.13643   -2.05643
 47 O    -0.00000    0.20416   -0.24668
 48 O    -0.00000    0.00146    0.78304
 49 Mo   -0.00000    0.02217   -3.09295
 50 Mo   -0.00000    0.00124    2.35629
 51 O     2.46623    0.00147   -0.42549
 52 O    -2.46623    0.00147   -0.42549
 53 O     0.00000   -0.00682    2.34352
 54 O    -0.00000    0.00913   -3.03115
 55 Mo   -0.00000    0.00363    0.38001
 56 Mo   -0.00000    0.01843   -0.55112
 57 O     2.60964    0.00854   -0.24552
 58 O    -2.60964    0.00854   -0.24552
 59 O     0.00000   -0.06066    2.31992
 60 O    -0.00000    0.01797   -0.04835
 61 Mo    0.00000   -0.07852    0.17868
 62 Mo    0.00000   -0.02104    0.01651
 63 O     0.02596   -0.01931   -0.00441
 64 O    -0.02596   -0.01931   -0.00441
 65 O    -0.00000    0.08558   -0.03270
 66 O    -0.00000    0.01056   -0.04996
 67 Mo    0.00000   -0.12828    0.46719
 68 Mo   -0.00000    0.24679    0.34788
 69 O     0.05664    0.30705   -0.33881
 70 O    -0.05664    0.30705   -0.33881
 71 O     0.00000   -0.13558   -0.22576
 72 N    -0.00000    7.04025    1.57125
 73 N     0.00000   -5.99176    1.97198

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.930646   24.367138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.212984   24.309714    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:38  -5.54   +inf  -627.515443    3      1      
iter:   2  06:53:26  -4.90  -3.71  -627.541780    3      1      
iter:   3  06:56:13  -4.90  -2.98  -627.515443    3      1      
iter:   4  06:59:01  -5.67  -3.79  -627.516146    2      1      
iter:   5  07:01:48  -6.39  -4.14  -627.516656    2      1      
iter:   6  07:04:35  -6.51  -4.78  -627.516583    2      1      
iter:   7  07:07:06  -6.93  -5.01  -627.516640    2      1      
iter:   8  07:09:37  -7.21  -4.86  -627.516508    2      1      
iter:   9  07:12:09  -7.55  -5.33  -627.516510    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243461, -43.314391, -0.515820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.788959
Potential:     -415.196423
External:        +0.000000
XC:            -433.907980
Entropy (-ST):   -1.328094
Local:          +12.462982
--------------------------
Free energy:   -628.180557
Extrapolated:  -627.516510

Fermi level: -5.35446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25730    0.06101
  0   316     -5.22840    0.04908
  0   317     -5.18543    0.03461
  0   318     -5.14099    0.02350

  1   315     -5.45724    0.32733
  1   316     -5.42317    0.29570
  1   317     -5.39028    0.26160
  1   318     -5.38315    0.25389



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79139
  1 Mo    0.00000   -0.01472   -3.08973
  2 Mo    0.00000   -0.00142    2.36683
  3 O     2.47573    0.00102   -0.42457
  4 O    -2.47573    0.00102   -0.42457
  5 O    -0.00000    0.00869    2.33631
  6 O     0.00000   -0.00083   -3.05675
  7 Mo    0.00000   -0.19386    0.14613
  8 Mo   -0.00000    0.01389   -0.65118
  9 O     2.62415    0.01306   -0.21793
 10 O    -2.62415    0.01306   -0.21793
 11 O    -0.00000    0.00539    2.32045
 12 O     0.00000   -0.07328   -0.09086
 13 Mo    0.00000   -0.08567    0.08641
 14 Mo   -0.00000    0.00929    0.02083
 15 O     0.00120   -0.02414    0.01821
 16 O    -0.00120   -0.02414    0.01821
 17 O    -0.00000    0.42570   -1.26700
 18 O     0.00000   -0.04408    0.08763
 19 Mo   -0.00000    0.03611    0.18115
 20 Mo    0.00000   -1.88939    0.03699
 21 O    -0.21436   -0.04475    0.01845
 22 O     0.21436   -0.04475    0.01845
 23 O    -0.00000    0.03510   -0.32770
 24 O     0.00000   -0.00309    0.79897
 25 Mo    0.00000   -0.01725   -3.10329
 26 Mo    0.00000   -0.00239    2.35813
 27 O     2.47414   -0.00079   -0.42558
 28 O    -2.47414   -0.00079   -0.42558
 29 O    -0.00000    0.00841    2.32491
 30 O     0.00000   -0.00799   -3.02796
 31 Mo   -0.00000    0.20762    0.13936
 32 Mo    0.00000   -0.03293   -0.49225
 33 O     2.61080   -0.01546   -0.22352
 34 O    -2.61080   -0.01546   -0.22352
 35 O    -0.00000    0.06321    2.32615
 36 O    -0.00000    0.07525   -0.10456
 37 Mo   -0.00000    0.02572    0.35945
 38 Mo   -0.00000    0.00690    0.03633
 39 O     0.05415    0.02457    0.00879
 40 O    -0.05415    0.02457    0.00879
 41 O     0.00000   -0.41079   -1.33857
 42 O    -0.00000    0.05827   -0.07116
 43 Mo    0.00000   -0.14436    0.11801
 44 Mo   -0.00000    0.44265    3.15670
 45 O     1.13820   -0.13559   -2.05383
 46 O    -1.13820   -0.13559   -2.05383
 47 O    -0.00000    0.20381   -0.24668
 48 O    -0.00000    0.00146    0.78271
 49 Mo   -0.00000    0.02217   -3.09283
 50 Mo   -0.00000    0.00124    2.35635
 51 O     2.46646    0.00147   -0.42535
 52 O    -2.46646    0.00147   -0.42535
 53 O     0.00000   -0.00681    2.34419
 54 O    -0.00000    0.00916   -3.03069
 55 Mo   -0.00000    0.00362    0.38054
 56 Mo   -0.00000    0.01841   -0.55059
 57 O     2.60978    0.00854   -0.24502
 58 O    -2.60978    0.00854   -0.24502
 59 O     0.00000   -0.06065    2.32041
 60 O    -0.00000    0.01767   -0.04774
 61 Mo    0.00000   -0.07818    0.17848
 62 Mo    0.00000   -0.02107    0.01698
 63 O     0.02581   -0.01929   -0.00430
 64 O    -0.02581   -0.01929   -0.00430
 65 O    -0.00000    0.08531   -0.03250
 66 O    -0.00000    0.01062   -0.05016
 67 Mo    0.00000   -0.12787    0.46754
 68 Mo   -0.00000    0.24625    0.34752
 69 O     0.05592    0.30642   -0.33766
 70 O    -0.05592    0.30642   -0.33766
 71 O     0.00000   -0.13564   -0.22572
 72 N    -0.00000    7.04471    1.58541
 73 N     0.00000   -6.00583    1.98208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.929643   24.366573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.212978   24.310351    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:18:23  -4.96   +inf  -627.521415    3      1      
iter:   2  07:21:10  -3.93  -3.20  -627.646739    3      1      
iter:   3  07:23:58  -4.05  -2.47  -627.519176    3      1      
iter:   4  07:26:46  -4.70  -3.26  -627.513095    3      1      
iter:   5  07:29:34  -5.50  -3.58  -627.509969    3      1      
iter:   6  07:32:21  -5.91  -4.71  -627.509928    2      1      
iter:   7  07:35:08  -6.33  -4.89  -627.509773    2      1      
iter:   8  07:37:55  -6.51  -4.72  -627.509885    2      1      
iter:   9  07:40:41  -6.66  -5.12  -627.509897    2      1      
iter:  10  07:43:28  -6.94  -5.10  -627.509866    2      1      
iter:  11  07:45:59  -7.35  -5.23  -627.509811    2      1      
iter:  12  07:48:30  -7.54  -5.16  -627.509910    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243492, -43.313712, -0.516678) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.699225
Potential:     -415.119782
External:        +0.000000
XC:            -433.888740
Entropy (-ST):   -1.327953
Local:          +12.463362
--------------------------
Free energy:   -628.173887
Extrapolated:  -627.509910

Fermi level: -5.35551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25833    0.06100
  0   316     -5.22922    0.04900
  0   317     -5.18657    0.03464
  0   318     -5.14194    0.02348

  1   315     -5.45811    0.32718
  1   316     -5.42477    0.29624
  1   317     -5.39112    0.26138
  1   318     -5.38418    0.25387



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79171
  1 Mo    0.00000   -0.01477   -3.09012
  2 Mo    0.00000   -0.00142    2.36646
  3 O     2.47520    0.00102   -0.42469
  4 O    -2.47520    0.00102   -0.42469
  5 O    -0.00000    0.00870    2.33595
  6 O     0.00000   -0.00082   -3.05700
  7 Mo    0.00000   -0.19385    0.14582
  8 Mo   -0.00000    0.01397   -0.65163
  9 O     2.62388    0.01303   -0.21824
 10 O    -2.62388    0.01303   -0.21824
 11 O    -0.00000    0.00539    2.31983
 12 O     0.00000   -0.07337   -0.09181
 13 Mo    0.00000   -0.08537    0.08650
 14 Mo   -0.00000    0.00927    0.02063
 15 O     0.00123   -0.02414    0.01808
 16 O    -0.00123   -0.02414    0.01808
 17 O    -0.00000    0.42791   -1.27382
 18 O     0.00000   -0.04414    0.08814
 19 Mo   -0.00000    0.03627    0.18069
 20 Mo    0.00000   -1.89037    0.03717
 21 O    -0.21337   -0.04582    0.01583
 22 O     0.21337   -0.04582    0.01583
 23 O    -0.00000    0.03519   -0.32814
 24 O     0.00000   -0.00311    0.79927
 25 Mo    0.00000   -0.01721   -3.10368
 26 Mo    0.00000   -0.00240    2.35774
 27 O     2.47362   -0.00079   -0.42570
 28 O    -2.47362   -0.00079   -0.42570
 29 O    -0.00000    0.00838    2.32466
 30 O     0.00000   -0.00796   -3.02822
 31 Mo   -0.00000    0.20761    0.13904
 32 Mo    0.00000   -0.03294   -0.49279
 33 O     2.61054   -0.01545   -0.22385
 34 O    -2.61054   -0.01545   -0.22385
 35 O    -0.00000    0.06325    2.32561
 36 O    -0.00000    0.07548   -0.10523
 37 Mo   -0.00000    0.02501    0.35886
 38 Mo   -0.00000    0.00712    0.03569
 39 O     0.05427    0.02457    0.00869
 40 O    -0.05427    0.02457    0.00869
 41 O     0.00000   -0.41244   -1.33880
 42 O    -0.00000    0.05843   -0.07137
 43 Mo    0.00000   -0.14419    0.11837
 44 Mo   -0.00000    0.44102    3.16444
 45 O     1.13774   -0.13435   -2.05449
 46 O    -1.13774   -0.13435   -2.05449
 47 O    -0.00000    0.20362   -0.24755
 48 O    -0.00000    0.00148    0.78300
 49 Mo   -0.00000    0.02217   -3.09319
 50 Mo   -0.00000    0.00126    2.35595
 51 O     2.46595    0.00147   -0.42547
 52 O    -2.46595    0.00147   -0.42547
 53 O     0.00000   -0.00677    2.34389
 54 O    -0.00000    0.00912   -3.03093
 55 Mo   -0.00000    0.00361    0.38030
 56 Mo   -0.00000    0.01832   -0.55124
 57 O     2.60959    0.00856   -0.24533
 58 O    -2.60959    0.00856   -0.24533
 59 O     0.00000   -0.06071    2.31990
 60 O    -0.00000    0.01755   -0.04812
 61 Mo    0.00000   -0.07746    0.17765
 62 Mo    0.00000   -0.02126    0.01633
 63 O     0.02589   -0.01929   -0.00421
 64 O    -0.02589   -0.01929   -0.00421
 65 O    -0.00000    0.08497   -0.03280
 66 O    -0.00000    0.01049   -0.05008
 67 Mo    0.00000   -0.12818    0.46721
 68 Mo   -0.00000    0.24475    0.34736
 69 O     0.05615    0.30619   -0.33909
 70 O    -0.05615    0.30619   -0.33909
 71 O     0.00000   -0.13530   -0.22652
 72 N    -0.00000    7.06295    1.59167
 73 N     0.00000   -6.01237    1.96271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.929283   24.366459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213115   24.309886    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:44  -5.22   +inf  -627.506625    2      1      
iter:   2  07:57:32  -3.79  -3.15  -627.770342    3      1      
iter:   3  08:00:19  -4.06  -2.41  -627.507142    3      1      
iter:   4  08:03:07  -4.79  -3.77  -627.506523    3      1      
iter:   5  08:05:54  -5.19  -3.97  -627.506012    2      1      
iter:   6  08:08:40  -5.39  -4.17  -627.505297    2      1      
iter:   7  08:11:12  -5.84  -4.83  -627.505405    2      1      
iter:   8  08:13:42  -6.15  -5.12  -627.505382    2      1      
iter:   9  08:16:13  -6.48  -5.21  -627.505416    2      1      
iter:  10  08:18:44  -6.83  -5.27  -627.505454    2      1      
iter:  11  08:21:16  -7.11  -5.22  -627.505390    2      1      
iter:  12  08:23:47  -7.41  -5.31  -627.505453    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243489, -43.313335, -0.517508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.679636
Potential:     -415.101545
External:        +0.000000
XC:            -433.882410
Entropy (-ST):   -1.327939
Local:          +12.462836
--------------------------
Free energy:   -628.169422
Extrapolated:  -627.505453

Fermi level: -5.35625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25905    0.06099
  0   316     -5.23001    0.04901
  0   317     -5.18730    0.03463
  0   318     -5.14271    0.02349

  1   315     -5.45889    0.32720
  1   316     -5.42567    0.29639
  1   317     -5.39192    0.26143
  1   318     -5.38492    0.25385



Forces in eV/Ang:
  0 O    -0.00000    0.00554    0.79176
  1 Mo    0.00000   -0.01473   -3.08969
  2 Mo    0.00000   -0.00142    2.36697
  3 O     2.47542    0.00102   -0.42441
  4 O    -2.47542    0.00102   -0.42441
  5 O    -0.00000    0.00870    2.33598
  6 O     0.00000   -0.00081   -3.05657
  7 Mo    0.00000   -0.19385    0.14567
  8 Mo   -0.00000    0.01395   -0.65127
  9 O     2.62396    0.01302   -0.21818
 10 O    -2.62396    0.01302   -0.21818
 11 O    -0.00000    0.00537    2.32045
 12 O     0.00000   -0.07334   -0.09155
 13 Mo    0.00000   -0.08554    0.08694
 14 Mo   -0.00000    0.00923    0.02094
 15 O     0.00120   -0.02418    0.01795
 16 O    -0.00120   -0.02418    0.01795
 17 O    -0.00000    0.42825   -1.27529
 18 O     0.00000   -0.04419    0.08784
 19 Mo   -0.00000    0.03611    0.18167
 20 Mo    0.00000   -1.89076    0.04213
 21 O    -0.21394   -0.04583    0.01626
 22 O     0.21394   -0.04583    0.01626
 23 O    -0.00000    0.03500   -0.32863
 24 O     0.00000   -0.00310    0.79934
 25 Mo    0.00000   -0.01726   -3.10328
 26 Mo    0.00000   -0.00240    2.35826
 27 O     2.47383   -0.00079   -0.42541
 28 O    -2.47383   -0.00079   -0.42541
 29 O    -0.00000    0.00839    2.32465
 30 O     0.00000   -0.00799   -3.02781
 31 Mo   -0.00000    0.20760    0.13885
 32 Mo    0.00000   -0.03294   -0.49242
 33 O     2.61061   -0.01543   -0.22379
 34 O    -2.61061   -0.01543   -0.22379
 35 O    -0.00000    0.06324    2.32626
 36 O    -0.00000    0.07543   -0.10504
 37 Mo   -0.00000    0.02506    0.35991
 38 Mo   -0.00000    0.00702    0.03640
 39 O     0.05433    0.02461    0.00861
 40 O    -0.05433    0.02461    0.00861
 41 O     0.00000   -0.41297   -1.33977
 42 O    -0.00000    0.05852   -0.07157
 43 Mo    0.00000   -0.14409    0.11847
 44 Mo   -0.00000    0.44099    3.16849
 45 O     1.14101   -0.13462   -2.05731
 46 O    -1.14101   -0.13462   -2.05731
 47 O    -0.00000    0.20436   -0.24764
 48 O    -0.00000    0.00147    0.78307
 49 Mo   -0.00000    0.02217   -3.09281
 50 Mo   -0.00000    0.00124    2.35647
 51 O     2.46616    0.00148   -0.42519
 52 O    -2.46616    0.00148   -0.42519
 53 O     0.00000   -0.00677    2.34387
 54 O    -0.00000    0.00915   -3.03051
 55 Mo   -0.00000    0.00363    0.38005
 56 Mo   -0.00000    0.01835   -0.55094
 57 O     2.60965    0.00856   -0.24527
 58 O    -2.60965    0.00856   -0.24527
 59 O     0.00000   -0.06067    2.32059
 60 O    -0.00000    0.01763   -0.04781
 61 Mo    0.00000   -0.07752    0.17834
 62 Mo    0.00000   -0.02110    0.01666
 63 O     0.02589   -0.01931   -0.00433
 64 O    -0.02589   -0.01931   -0.00433
 65 O    -0.00000    0.08508   -0.03277
 66 O    -0.00000    0.01053   -0.05007
 67 Mo    0.00000   -0.12866    0.46867
 68 Mo   -0.00000    0.24538    0.34903
 69 O     0.05623    0.30671   -0.33916
 70 O    -0.05623    0.30671   -0.33916
 71 O     0.00000   -0.13554   -0.22645
 72 N    -0.00000    7.06928    1.58872
 73 N     0.00000   -6.01222    1.96189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.928999   24.366629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213357   24.308467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:30:01  -5.10   +inf  -627.498629    2      1      
iter:   2  08:32:49  -4.11  -3.32  -627.631260    3      1      
iter:   3  08:35:36  -4.34  -2.58  -627.500953    3      1      
iter:   4  08:38:24  -5.01  -3.83  -627.500288    3      1      
iter:   5  08:41:10  -5.28  -4.01  -627.499301    2      1      
iter:   6  08:43:56  -5.65  -4.61  -627.499273    2      1      
iter:   7  08:46:42  -6.13  -4.66  -627.499451    2      1      
iter:   8  08:49:27  -6.40  -5.06  -627.499342    2      1      
iter:   9  08:52:13  -6.84  -4.84  -627.499490    2      1      
iter:  10  08:54:59  -7.08  -5.08  -627.499509    2      1      
iter:  11  08:57:45  -7.37  -5.05  -627.499483    2      1      
iter:  12  09:00:17  -7.57  -5.17  -627.499484    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243481, -43.312811, -0.518364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.670460
Potential:     -415.090529
External:        +0.000000
XC:            -433.878068
Entropy (-ST):   -1.327884
Local:          +12.462595
--------------------------
Free energy:   -628.163426
Extrapolated:  -627.499484

Fermi level: -5.35701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25978    0.06099
  0   316     -5.23079    0.04902
  0   317     -5.18796    0.03460
  0   318     -5.14346    0.02349

  1   315     -5.45962    0.32718
  1   316     -5.42669    0.29666
  1   317     -5.39270    0.26146
  1   318     -5.38568    0.25386



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79183
  1 Mo    0.00000   -0.01461   -3.08966
  2 Mo    0.00000   -0.00141    2.36736
  3 O     2.47543    0.00102   -0.42438
  4 O    -2.47543    0.00102   -0.42438
  5 O    -0.00000    0.00870    2.33604
  6 O     0.00000   -0.00078   -3.05654
  7 Mo    0.00000   -0.19386    0.14527
  8 Mo   -0.00000    0.01392   -0.65143
  9 O     2.62393    0.01303   -0.21827
 10 O    -2.62393    0.01303   -0.21827
 11 O    -0.00000    0.00535    2.32022
 12 O     0.00000   -0.07330   -0.09186
 13 Mo    0.00000   -0.08639    0.08595
 14 Mo   -0.00000    0.00923    0.02058
 15 O     0.00116   -0.02421    0.01780
 16 O    -0.00116   -0.02421    0.01780
 17 O    -0.00000    0.42776   -1.27723
 18 O     0.00000   -0.04441    0.08785
 19 Mo   -0.00000    0.03612    0.18171
 20 Mo    0.00000   -1.88715    0.04834
 21 O    -0.21415   -0.04555    0.01589
 22 O     0.21415   -0.04555    0.01589
 23 O    -0.00000    0.03500   -0.32899
 24 O     0.00000   -0.00308    0.79947
 25 Mo    0.00000   -0.01739   -3.10326
 26 Mo    0.00000   -0.00241    2.35866
 27 O     2.47385   -0.00079   -0.42538
 28 O    -2.47385   -0.00079   -0.42538
 29 O    -0.00000    0.00843    2.32465
 30 O     0.00000   -0.00800   -3.02780
 31 Mo   -0.00000    0.20760    0.13843
 32 Mo    0.00000   -0.03298   -0.49245
 33 O     2.61055   -0.01544   -0.22386
 34 O    -2.61055   -0.01544   -0.22386
 35 O    -0.00000    0.06322    2.32605
 36 O    -0.00000    0.07513   -0.10537
 37 Mo   -0.00000    0.02537    0.36007
 38 Mo   -0.00000    0.00704    0.03629
 39 O     0.05439    0.02460    0.00842
 40 O    -0.05439    0.02460    0.00842
 41 O     0.00000   -0.41346   -1.34342
 42 O    -0.00000    0.05874   -0.07192
 43 Mo    0.00000   -0.14483    0.11805
 44 Mo   -0.00000    0.44042    3.17241
 45 O     1.14763   -0.13643   -2.06168
 46 O    -1.14763   -0.13643   -2.06168
 47 O    -0.00000    0.20537   -0.24778
 48 O    -0.00000    0.00146    0.78321
 49 Mo   -0.00000    0.02217   -3.09281
 50 Mo   -0.00000    0.00124    2.35686
 51 O     2.46618    0.00148   -0.42516
 52 O    -2.46618    0.00148   -0.42516
 53 O     0.00000   -0.00681    2.34388
 54 O    -0.00000    0.00915   -3.03048
 55 Mo   -0.00000    0.00364    0.37965
 56 Mo   -0.00000    0.01843   -0.55096
 57 O     2.60955    0.00855   -0.24535
 58 O    -2.60955    0.00855   -0.24535
 59 O     0.00000   -0.06067    2.32040
 60 O    -0.00000    0.01793   -0.04824
 61 Mo    0.00000   -0.07772    0.17877
 62 Mo    0.00000   -0.02106    0.01612
 63 O     0.02597   -0.01929   -0.00463
 64 O    -0.02597   -0.01929   -0.00463
 65 O    -0.00000    0.08567   -0.03300
 66 O    -0.00000    0.01059   -0.05001
 67 Mo    0.00000   -0.12928    0.46925
 68 Mo   -0.00000    0.24662    0.34987
 69 O     0.05714    0.30829   -0.34053
 70 O    -0.05714    0.30829   -0.34053
 71 O     0.00000   -0.13556   -0.22656
 72 N    -0.00000    7.08325    1.57726
 73 N     0.00000   -6.02473    1.96915

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.928985   24.366366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213481   24.309134    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:30  -5.29   +inf  -627.499731    3      1      
iter:   2  09:09:18  -3.96  -3.22  -627.688040    3      1      
iter:   3  09:12:06  -4.18  -2.49  -627.499595    3      1      
iter:   4  09:14:53  -4.97  -4.23  -627.499800    2      1      
iter:   5  09:17:40  -5.44  -4.49  -627.499677    2      1      
iter:   6  09:20:28  -5.75  -4.68  -627.499510    2      1      
iter:   7  09:23:16  -6.07  -5.19  -627.499477    2      1      
iter:   8  09:26:03  -6.42  -5.34  -627.499507    2      1      
iter:   9  09:28:34  -6.72  -5.47  -627.499450    2      1      
iter:  10  09:31:05  -7.11  -5.22  -627.499522    2      1      
iter:  11  09:33:36  -7.36  -5.33  -627.499514    2      1      
iter:  12  09:36:07  -7.62  -5.55  -627.499506    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243480, -43.312829, -0.518737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.655510
Potential:     -415.080021
External:        +0.000000
XC:            -433.874373
Entropy (-ST):   -1.327947
Local:          +12.463352
--------------------------
Free energy:   -628.163479
Extrapolated:  -627.499506

Fermi level: -5.35732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26008    0.06098
  0   316     -5.23120    0.04906
  0   317     -5.18834    0.03462
  0   318     -5.14381    0.02349

  1   315     -5.46003    0.32727
  1   316     -5.42691    0.29657
  1   317     -5.39306    0.26151
  1   318     -5.38597    0.25384



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79167
  1 Mo    0.00000   -0.01467   -3.08968
  2 Mo    0.00000   -0.00141    2.36699
  3 O     2.47561    0.00102   -0.42444
  4 O    -2.47561    0.00102   -0.42444
  5 O    -0.00000    0.00870    2.33611
  6 O     0.00000   -0.00079   -3.05660
  7 Mo    0.00000   -0.19387    0.14590
  8 Mo   -0.00000    0.01394   -0.65099
  9 O     2.62406    0.01300   -0.21804
 10 O    -2.62406    0.01300   -0.21804
 11 O    -0.00000    0.00534    2.32027
 12 O     0.00000   -0.07321   -0.09175
 13 Mo    0.00000   -0.08608    0.08686
 14 Mo   -0.00000    0.00925    0.02087
 15 O     0.00119   -0.02424    0.01803
 16 O    -0.00119   -0.02424    0.01803
 17 O    -0.00000    0.42842   -1.27671
 18 O     0.00000   -0.04433    0.08789
 19 Mo   -0.00000    0.03604    0.18241
 20 Mo    0.00000   -1.88951    0.05145
 21 O    -0.21434   -0.04626    0.01619
 22 O     0.21434   -0.04626    0.01619
 23 O    -0.00000    0.03490   -0.32935
 24 O     0.00000   -0.00309    0.79927
 25 Mo    0.00000   -0.01733   -3.10330
 26 Mo    0.00000   -0.00240    2.35829
 27 O     2.47403   -0.00079   -0.42544
 28 O    -2.47403   -0.00079   -0.42544
 29 O    -0.00000    0.00841    2.32473
 30 O     0.00000   -0.00801   -3.02784
 31 Mo   -0.00000    0.20761    0.13907
 32 Mo    0.00000   -0.03299   -0.49205
 33 O     2.61070   -0.01543   -0.22364
 34 O    -2.61070   -0.01543   -0.22364
 35 O    -0.00000    0.06321    2.32610
 36 O    -0.00000    0.07534   -0.10534
 37 Mo   -0.00000    0.02514    0.36031
 38 Mo   -0.00000    0.00706    0.03670
 39 O     0.05440    0.02464    0.00864
 40 O    -0.05440    0.02464    0.00864
 41 O     0.00000   -0.41316   -1.34281
 42 O    -0.00000    0.05874   -0.07197
 43 Mo    0.00000   -0.14433    0.11839
 44 Mo   -0.00000    0.43983    3.17494
 45 O     1.14436   -0.13490   -2.05928
 46 O    -1.14436   -0.13490   -2.05928
 47 O    -0.00000    0.20533   -0.24820
 48 O    -0.00000    0.00146    0.78301
 49 Mo   -0.00000    0.02217   -3.09282
 50 Mo   -0.00000    0.00124    2.35648
 51 O     2.46636    0.00148   -0.42521
 52 O    -2.46636    0.00148   -0.42521
 53 O     0.00000   -0.00680    2.34398
 54 O    -0.00000    0.00917   -3.03052
 55 Mo   -0.00000    0.00364    0.38027
 56 Mo   -0.00000    0.01841   -0.55065
 57 O     2.60972    0.00856   -0.24512
 58 O    -2.60972    0.00856   -0.24512
 59 O     0.00000   -0.06065    2.32042
 60 O    -0.00000    0.01765   -0.04802
 61 Mo    0.00000   -0.07743    0.17889
 62 Mo    0.00000   -0.02110    0.01654
 63 O     0.02596   -0.01929   -0.00434
 64 O    -0.02596   -0.01929   -0.00434
 65 O    -0.00000    0.08515   -0.03270
 66 O    -0.00000    0.01051   -0.05003
 67 Mo    0.00000   -0.12912    0.46990
 68 Mo   -0.00000    0.24614    0.34992
 69 O     0.05633    0.30741   -0.33951
 70 O    -0.05633    0.30741   -0.33951
 71 O     0.00000   -0.13574   -0.22670
 72 N    -0.00000    7.08655    1.59098
 73 N     0.00000   -6.03465    1.96620

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.929102   24.366360    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213441   24.309877    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:14  -5.90   +inf  -627.501510    2      1      
iter:   2  09:49:02  -5.85  -4.26  -627.506069    2      1      
iter:   3  09:51:50  -5.90  -3.53  -627.501682    2      1      
iter:   4  09:54:37  -6.63  -4.41  -627.501995    2      1      
iter:   5  09:57:26  -7.05  -4.80  -627.502064    2      1      
iter:   6  10:00:15  -7.26  -5.08  -627.502029    2      1      
iter:   7  10:03:24  -7.60  -5.35  -627.502026    2      1      

Converged after 7 iterations.

Dipole moment: (-59.243475, -43.312992, -0.518484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.663942
Potential:     -415.091504
External:        +0.000000
XC:            -433.874553
Entropy (-ST):   -1.327957
Local:          +12.464067
--------------------------
Free energy:   -628.166004
Extrapolated:  -627.502026

Fermi level: -5.35710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25986    0.06098
  0   316     -5.23091    0.04903
  0   317     -5.18816    0.03464
  0   318     -5.14356    0.02349

  1   315     -5.45977    0.32723
  1   316     -5.42664    0.29652
  1   317     -5.39279    0.26147
  1   318     -5.38575    0.25384



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79178
  1 Mo    0.00000   -0.01473   -3.08988
  2 Mo    0.00000   -0.00141    2.36680
  3 O     2.47550    0.00102   -0.42457
  4 O    -2.47550    0.00102   -0.42457
  5 O    -0.00000    0.00871    2.33601
  6 O     0.00000   -0.00079   -3.05676
  7 Mo    0.00000   -0.19389    0.14590
  8 Mo   -0.00000    0.01397   -0.65115
  9 O     2.62397    0.01300   -0.21803
 10 O    -2.62397    0.01300   -0.21803
 11 O    -0.00000    0.00536    2.32021
 12 O     0.00000   -0.07326   -0.09173
 13 Mo    0.00000   -0.08577    0.08676
 14 Mo   -0.00000    0.00922    0.02059
 15 O     0.00123   -0.02421    0.01801
 16 O    -0.00123   -0.02421    0.01801
 17 O    -0.00000    0.42855   -1.27548
 18 O     0.00000   -0.04431    0.08806
 19 Mo   -0.00000    0.03608    0.18223
 20 Mo    0.00000   -1.89102    0.04946
 21 O    -0.21416   -0.04629    0.01608
 22 O     0.21416   -0.04629    0.01608
 23 O    -0.00000    0.03476   -0.32917
 24 O     0.00000   -0.00310    0.79935
 25 Mo    0.00000   -0.01727   -3.10347
 26 Mo    0.00000   -0.00239    2.35809
 27 O     2.47391   -0.00079   -0.42558
 28 O    -2.47391   -0.00079   -0.42558
 29 O    -0.00000    0.00841    2.32472
 30 O     0.00000   -0.00799   -3.02798
 31 Mo   -0.00000    0.20764    0.13908
 32 Mo    0.00000   -0.03298   -0.49226
 33 O     2.61062   -0.01542   -0.22364
 34 O    -2.61062   -0.01542   -0.22364
 35 O    -0.00000    0.06322    2.32598
 36 O    -0.00000    0.07548   -0.10534
 37 Mo   -0.00000    0.02490    0.35975
 38 Mo   -0.00000    0.00708    0.03608
 39 O     0.05438    0.02461    0.00861
 40 O    -0.05438    0.02461    0.00861
 41 O     0.00000   -0.41297   -1.34069
 42 O    -0.00000    0.05860   -0.07172
 43 Mo    0.00000   -0.14411    0.11821
 44 Mo   -0.00000    0.44102    3.17087
 45 O     1.14148   -0.13466   -2.05696
 46 O    -1.14148   -0.13466   -2.05696
 47 O    -0.00000    0.20491   -0.24814
 48 O    -0.00000    0.00147    0.78309
 49 Mo   -0.00000    0.02217   -3.09298
 50 Mo   -0.00000    0.00124    2.35629
 51 O     2.46624    0.00148   -0.42535
 52 O    -2.46624    0.00148   -0.42535
 53 O     0.00000   -0.00680    2.34395
 54 O    -0.00000    0.00914   -3.03067
 55 Mo   -0.00000    0.00362    0.38031
 56 Mo   -0.00000    0.01838   -0.55087
 57 O     2.60967    0.00856   -0.24512
 58 O    -2.60967    0.00856   -0.24512
 59 O     0.00000   -0.06067    2.32033
 60 O    -0.00000    0.01750   -0.04799
 61 Mo    0.00000   -0.07714    0.17814
 62 Mo    0.00000   -0.02111    0.01621
 63 O     0.02597   -0.01929   -0.00438
 64 O    -0.02597   -0.01929   -0.00438
 65 O    -0.00000    0.08517   -0.03283
 66 O    -0.00000    0.01055   -0.04998
 67 Mo    0.00000   -0.12876    0.46952
 68 Mo   -0.00000    0.24582    0.34931
 69 O     0.05604    0.30673   -0.33889
 70 O    -0.05604    0.30673   -0.33889
 71 O     0.00000   -0.13562   -0.22666
 72 N    -0.00000    7.09624    1.59899
 73 N     0.00000   -6.04504    1.97336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.928793   24.366273    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213599   24.309284    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:27  -5.60   +inf  -627.496393    2      1      
iter:   2  10:17:35  -4.73  -3.62  -627.533992    2      1      
iter:   3  10:20:45  -4.94  -2.90  -627.498928    3      1      
iter:   4  10:23:54  -5.46  -3.88  -627.498395    3      1      
iter:   5  10:27:03  -5.72  -4.01  -627.497466    2      1      
iter:   6  10:30:12  -6.27  -4.79  -627.497548    2      1      
iter:   7  10:33:20  -6.61  -5.16  -627.497482    2      1      
iter:   8  10:36:29  -7.04  -4.93  -627.497604    2      1      
iter:   9  10:39:38  -7.22  -5.26  -627.497605    2      1      
iter:  10  10:42:48  -7.43  -5.26  -627.497569    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243489, -43.312602, -0.519151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.631063
Potential:     -415.059220
External:        +0.000000
XC:            -433.868310
Entropy (-ST):   -1.327959
Local:          +12.462878
--------------------------
Free energy:   -628.161548
Extrapolated:  -627.497569

Fermi level: -5.35768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26040    0.06096
  0   316     -5.23156    0.04906
  0   317     -5.18872    0.03463
  0   318     -5.14416    0.02349

  1   315     -5.46038    0.32726
  1   316     -5.42736    0.29666
  1   317     -5.39341    0.26151
  1   318     -5.38632    0.25383



Forces in eV/Ang:
  0 O    -0.00000    0.00555    0.79177
  1 Mo    0.00000   -0.01468   -3.08970
  2 Mo    0.00000   -0.00141    2.36718
  3 O     2.47561    0.00102   -0.42441
  4 O    -2.47561    0.00102   -0.42441
  5 O    -0.00000    0.00871    2.33607
  6 O     0.00000   -0.00077   -3.05651
  7 Mo    0.00000   -0.19386    0.14576
  8 Mo   -0.00000    0.01395   -0.65101
  9 O     2.62399    0.01301   -0.21804
 10 O    -2.62399    0.01301   -0.21804
 11 O    -0.00000    0.00536    2.32029
 12 O     0.00000   -0.07329   -0.09186
 13 Mo    0.00000   -0.08604    0.08707
 14 Mo   -0.00000    0.00922    0.02103
 15 O     0.00113   -0.02427    0.01804
 16 O    -0.00113   -0.02427    0.01804
 17 O    -0.00000    0.42907   -1.27785
 18 O     0.00000   -0.04436    0.08808
 19 Mo   -0.00000    0.03617    0.18210
 20 Mo    0.00000   -1.88925    0.05130
 21 O    -0.21423   -0.04626    0.01557
 22 O     0.21423   -0.04626    0.01557
 23 O    -0.00000    0.03485   -0.32940
 24 O     0.00000   -0.00310    0.79936
 25 Mo    0.00000   -0.01732   -3.10330
 26 Mo    0.00000   -0.00240    2.35847
 27 O     2.47403   -0.00079   -0.42541
 28 O    -2.47403   -0.00079   -0.42541
 29 O    -0.00000    0.00840    2.32473
 30 O     0.00000   -0.00803   -3.02775
 31 Mo   -0.00000    0.20761    0.13891
 32 Mo    0.00000   -0.03299   -0.49214
 33 O     2.61063   -0.01542   -0.22366
 34 O    -2.61063   -0.01542   -0.22366
 35 O    -0.00000    0.06322    2.32610
 36 O    -0.00000    0.07541   -0.10543
 37 Mo   -0.00000    0.02505    0.36058
 38 Mo   -0.00000    0.00710    0.03681
 39 O     0.05436    0.02465    0.00872
 40 O    -0.05436    0.02465    0.00872
 41 O     0.00000   -0.41388   -1.34230
 42 O    -0.00000    0.05871   -0.07206
 43 Mo    0.00000   -0.14440    0.11822
 44 Mo   -0.00000    0.44048    3.17486
 45 O     1.14511   -0.13496   -2.06037
 46 O    -1.14511   -0.13496   -2.06037
 47 O    -0.00000    0.20533   -0.24825
 48 O    -0.00000    0.00147    0.78310
 49 Mo   -0.00000    0.02217   -3.09283
 50 Mo   -0.00000    0.00124    2.35666
 51 O     2.46636    0.00148   -0.42519
 52 O    -2.46636    0.00148   -0.42519
 53 O     0.00000   -0.00679    2.34397
 54 O    -0.00000    0.00916   -3.03044
 55 Mo   -0.00000    0.00363    0.38015
 56 Mo   -0.00000    0.01840   -0.55077
 57 O     2.60968    0.00855   -0.24514
 58 O    -2.60968    0.00855   -0.24514
 59 O     0.00000   -0.06067    2.32049
 60 O    -0.00000    0.01767   -0.04800
 61 Mo    0.00000   -0.07725    0.17876
 62 Mo    0.00000   -0.02109    0.01659
 63 O     0.02588   -0.01929   -0.00436
 64 O    -0.02588   -0.01929   -0.00436
 65 O    -0.00000    0.08518   -0.03270
 66 O    -0.00000    0.01059   -0.05008
 67 Mo    0.00000   -0.12920    0.46977
 68 Mo   -0.00000    0.24558    0.34949
 69 O     0.05636    0.30754   -0.34006
 70 O    -0.05636    0.30754   -0.34006
 71 O     0.00000   -0.13567   -0.22694
 72 N    -0.00000    7.09691    1.59078
 73 N     0.00000   -6.03695    1.96435

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.910150   24.360976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.223487   24.273818    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:31  -2.19   +inf  -627.886386    4      1      
iter:   2  10:58:40  -2.07  -2.28  -636.696192    36     1      
iter:   3  11:01:49  -2.13  -1.59  -629.336731    3      1      
iter:   4  11:04:57  -2.90  -1.96  -627.553868    4      1      
iter:   5  11:08:06  -3.07  -2.37  -627.241807    3      1      
iter:   6  11:11:16  -3.57  -3.03  -627.229937    3      1      
iter:   7  11:14:26  -3.67  -3.23  -627.225259    3      1      
iter:   8  11:17:35  -3.74  -3.32  -627.221468    3      1      
iter:   9  11:20:44  -4.04  -3.30  -627.219134    3      1      
iter:  10  11:23:53  -4.19  -3.41  -627.255289    3      1      
iter:  11  11:27:02  -4.22  -2.90  -627.218348    2      1      
iter:  12  11:30:11  -4.43  -3.60  -627.218306    2      1      
iter:  13  11:33:20  -4.50  -3.75  -627.218599    2      1      
iter:  14  11:36:30  -4.81  -3.99  -627.218718    2      1      
iter:  15  11:39:39  -5.48  -4.04  -627.218508    3      1      
iter:  16  11:42:48  -5.81  -4.14  -627.219191    2      1      
iter:  17  11:45:57  -6.01  -4.02  -627.217841    2      1      
iter:  18  11:49:06  -6.26  -4.05  -627.218196    2      1      
iter:  19  11:52:16  -6.24  -4.28  -627.218580    2      1      
iter:  20  11:55:26  -6.68  -4.56  -627.218448    2      1      
iter:  21  11:58:35  -7.01  -4.69  -627.218572    2      1      
iter:  22  12:01:45  -6.88  -4.70  -627.218469    2      1      
iter:  23  12:04:55  -7.44  -4.95  -627.218538    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243393, -43.290057, -0.560816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +208.670308
Potential:     -414.124938
External:        +0.000000
XC:            -433.563444
Entropy (-ST):   -1.325462
Local:          +12.462267
--------------------------
Free energy:   -627.881269
Extrapolated:  -627.218538

Fermi level: -5.39763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.30010    0.06085
  0   316     -5.27155    0.04907
  0   317     -5.22703    0.03415
  0   318     -5.18410    0.02349

  1   315     -5.50027    0.32720
  1   316     -5.48021    0.30909
  1   317     -5.43271    0.26080
  1   318     -5.42624    0.25379



Forces in eV/Ang:
  0 O    -0.00000    0.00587    0.79387
  1 Mo    0.00000   -0.01203   -3.09122
  2 Mo    0.00000   -0.00129    2.36466
  3 O     2.47533    0.00101   -0.42496
  4 O    -2.47533    0.00101   -0.42496
  5 O    -0.00000    0.00854    2.33343
  6 O     0.00000    0.00017   -3.05699
  7 Mo    0.00000   -0.19379    0.14586
  8 Mo   -0.00000    0.01383   -0.64890
  9 O     2.62499    0.01255   -0.21815
 10 O    -2.62499    0.01255   -0.21815
 11 O    -0.00000    0.00442    2.31839
 12 O     0.00000   -0.06967   -0.10069
 13 Mo    0.00000   -0.10906    0.08220
 14 Mo   -0.00000    0.00906    0.01927
 15 O     0.00128   -0.02624    0.01757
 16 O    -0.00128   -0.02624    0.01757
 17 O    -0.00000    0.44267   -1.39518
 18 O     0.00000   -0.05160    0.09164
 19 Mo   -0.00000    0.03350    0.20181
 20 Mo    0.00000   -1.82395    0.34619
 21 O    -0.21852   -0.06069   -0.00461
 22 O     0.21852   -0.06069   -0.00461
 23 O    -0.00000    0.02954   -0.35534
 24 O     0.00000   -0.00268    0.80293
 25 Mo    0.00000   -0.02039   -3.10551
 26 Mo    0.00000   -0.00265    2.35616
 27 O     2.47393   -0.00082   -0.42573
 28 O    -2.47393   -0.00082   -0.42573
 29 O    -0.00000    0.00940    2.32081
 30 O     0.00000   -0.00836   -3.02896
 31 Mo   -0.00000    0.20737    0.13815
 32 Mo    0.00000   -0.03431   -0.48637
 33 O     2.61115   -0.01500   -0.22347
 34 O    -2.61115   -0.01500   -0.22347
 35 O    -0.00000    0.06301    2.32649
 36 O    -0.00000    0.06966   -0.11615
 37 Mo   -0.00000    0.02668    0.37990
 38 Mo   -0.00000    0.00949    0.04600
 39 O     0.05859    0.02537    0.00742
 40 O    -0.05859    0.02537    0.00742
 41 O     0.00000   -0.43700   -1.46711
 42 O    -0.00000    0.06854   -0.08690
 43 Mo    0.00000   -0.15507    0.11032
 44 Mo   -0.00000    0.39732    3.43390
 45 O     1.34105   -0.15764   -2.19396
 46 O    -1.34105   -0.15764   -2.19396
 47 O    -0.00000    0.24196   -0.26716
 48 O    -0.00000    0.00116    0.78695
 49 Mo   -0.00000    0.02209   -3.09550
 50 Mo   -0.00000    0.00105    2.35386
 51 O     2.46621    0.00171   -0.42557
 52 O    -2.46621    0.00171   -0.42557
 53 O     0.00000   -0.00742    2.33982
 54 O    -0.00000    0.00924   -3.03077
 55 Mo   -0.00000    0.00393    0.37978
 56 Mo   -0.00000    0.02012   -0.54704
 57 O     2.60914    0.00846   -0.24516
 58 O    -2.60914    0.00846   -0.24516
 59 O     0.00000   -0.06074    2.32229
 60 O    -0.00000    0.02315   -0.05565
 61 Mo    0.00000   -0.07320    0.20229
 62 Mo    0.00000   -0.02112    0.00813
 63 O     0.02992   -0.01853   -0.00680
 64 O    -0.02992   -0.01853   -0.00680
 65 O    -0.00000    0.09175   -0.03645
 66 O    -0.00000    0.01108   -0.04517
 67 Mo    0.00000   -0.15308    0.50436
 68 Mo   -0.00000    0.27043    0.39100
 69 O     0.07426    0.34824   -0.37511
 70 O    -0.07426    0.34824   -0.37511
 71 O     0.00000   -0.13725   -0.23857
 72 N    -0.00000    7.47530    1.42804
 73 N     0.00000   -6.45613    2.17715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.927736   24.365990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.213876   24.308216    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:42  -2.38   +inf  -628.106192    4      1      
iter:   2  12:17:48  -1.92  -2.23  -640.083043    4      1      
iter:   3  12:20:54  -2.19  -1.55  -628.162394    3      1      
iter:   4  12:23:59  -2.74  -2.14  -627.802729    3      1      
iter:   5  12:27:03  -3.04  -2.35  -627.530452    4      1      
iter:   6  12:30:06  -3.49  -2.97  -627.504122    3      1      
iter:   7  12:33:12  -3.51  -3.02  -627.490197    3      1      
iter:   8  12:36:16  -3.64  -3.29  -627.500027    3      1      
iter:   9  12:39:21  -4.11  -3.13  -627.487465    3      1      
iter:  10  12:42:26  -4.14  -3.33  -627.490023    2      1      
iter:  11  12:45:30  -4.20  -3.48  -627.484931    2      1      
iter:  12  12:48:34  -4.46  -3.43  -627.486446    3      1      
iter:  13  12:51:38  -4.56  -3.63  -627.488055    3      1      
iter:  14  12:54:42  -4.97  -3.64  -627.486589    2      1      
iter:  15  12:57:46  -5.23  -3.91  -627.486157    2      1      
iter:  16  13:00:51  -5.66  -4.13  -627.485447    2      1      
iter:  17  13:03:55  -6.12  -4.17  -627.485991    2      1      
iter:  18  13:07:00  -6.28  -4.23  -627.485829    2      1      
iter:  19  13:10:05  -6.33  -4.24  -627.485897    2      1      
iter:  20  13:13:11  -6.52  -4.45  -627.486049    2      1      
iter:  21  13:16:14  -6.71  -4.60  -627.485992    2      1      
iter:  22  13:19:19  -7.13  -4.78  -627.485787    2      1      
iter:  23  13:22:23  -7.55  -4.82  -627.486000    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243320, -43.311781, -0.520727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.673994
Potential:     -415.098616
External:        +0.000000
XC:            -433.861437
Entropy (-ST):   -1.327613
Local:          +12.463866
--------------------------
Free energy:   -628.149807
Extrapolated:  -627.486000

Fermi level: -5.35902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26187    0.06102
  0   316     -5.23241    0.04887
  0   317     -5.19007    0.03463
  0   318     -5.14543    0.02348

  1   315     -5.46157    0.32713
  1   316     -5.42951    0.29746
  1   317     -5.39446    0.26119
  1   318     -5.38769    0.25386



Forces in eV/Ang:
  0 O    -0.00000    0.00556    0.79494
  1 Mo    0.00000   -0.01460   -3.08988
  2 Mo    0.00000   -0.00139    2.36730
  3 O     2.47439    0.00102   -0.42479
  4 O    -2.47439    0.00102   -0.42479
  5 O    -0.00000    0.00869    2.33370
  6 O     0.00000   -0.00077   -3.05860
  7 Mo    0.00000   -0.19378    0.14534
  8 Mo   -0.00000    0.01382   -0.65035
  9 O     2.62404    0.01299   -0.21792
 10 O    -2.62404    0.01299   -0.21792
 11 O    -0.00000    0.00535    2.32042
 12 O     0.00000   -0.07359   -0.09324
 13 Mo    0.00000   -0.08613    0.08617
 14 Mo   -0.00000    0.00947    0.02052
 15 O     0.00150   -0.02405    0.01776
 16 O    -0.00150   -0.02405    0.01776
 17 O    -0.00000    0.43091   -1.28263
 18 O     0.00000   -0.04431    0.08699
 19 Mo   -0.00000    0.03345    0.18258
 20 Mo    0.00000   -1.88658    0.05755
 21 O    -0.21259   -0.04710    0.01327
 22 O     0.21259   -0.04710    0.01327
 23 O    -0.00000    0.03584   -0.32909
 24 O     0.00000   -0.00308    0.80257
 25 Mo    0.00000   -0.01742   -3.10351
 26 Mo    0.00000   -0.00242    2.35859
 27 O     2.47280   -0.00080   -0.42579
 28 O    -2.47280   -0.00080   -0.42579
 29 O    -0.00000    0.00842    2.32242
 30 O     0.00000   -0.00793   -3.02994
 31 Mo   -0.00000    0.20757    0.13843
 32 Mo    0.00000   -0.03296   -0.49131
 33 O     2.61074   -0.01536   -0.22360
 34 O    -2.61074   -0.01536   -0.22360
 35 O    -0.00000    0.06316    2.32592
 36 O    -0.00000    0.07564   -0.10627
 37 Mo   -0.00000    0.02469    0.36089
 38 Mo   -0.00000    0.00638    0.03599
 39 O     0.05491    0.02456    0.00869
 40 O    -0.05491    0.02456    0.00869
 41 O     0.00000   -0.41567   -1.34246
 42 O    -0.00000    0.05661   -0.07070
 43 Mo    0.00000   -0.14134    0.11823
 44 Mo   -0.00000    0.43688    3.18135
 45 O     1.15329   -0.13649   -2.06538
 46 O    -1.15329   -0.13649   -2.06538
 47 O    -0.00000    0.20583   -0.24881
 48 O    -0.00000    0.00145    0.78631
 49 Mo   -0.00000    0.02217   -3.09310
 50 Mo   -0.00000    0.00123    2.35676
 51 O     2.46514    0.00149   -0.42558
 52 O    -2.46514    0.00149   -0.42558
 53 O     0.00000   -0.00678    2.34166
 54 O    -0.00000    0.00908   -3.03265
 55 Mo   -0.00000    0.00358    0.37971
 56 Mo   -0.00000    0.01852   -0.54990
 57 O     2.60975    0.00852   -0.24496
 58 O    -2.60975    0.00852   -0.24496
 59 O     0.00000   -0.06062    2.32043
 60 O    -0.00000    0.01781   -0.04911
 61 Mo    0.00000   -0.07747    0.17811
 62 Mo    0.00000   -0.02060    0.01474
 63 O     0.02662   -0.01947   -0.00480
 64 O    -0.02662   -0.01947   -0.00480
 65 O    -0.00000    0.08615   -0.03171
 66 O    -0.00000    0.01243   -0.04896
 67 Mo    0.00000   -0.13076    0.47075
 68 Mo   -0.00000    0.24583    0.34874
 69 O     0.05825    0.30900   -0.34258
 70 O    -0.05825    0.30900   -0.34258
 71 O     0.00000   -0.13575   -0.22774
 72 N    -0.00000    7.12831    1.60005
 73 N     0.00000   -6.06423    1.98129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.927103   24.365666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.214305   24.307970    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:52  -4.60   +inf  -627.496215    2      1      
iter:   2  13:35:57  -3.18  -2.84  -628.440212    2      1      
iter:   3  13:39:00  -3.48  -2.12  -627.485268    3      1      
iter:   4  13:42:05  -4.12  -3.25  -627.481252    3      1      
iter:   5  13:45:10  -4.60  -3.60  -627.480321    2      1      
iter:   6  13:48:16  -4.78  -3.69  -627.477913    2      1      
iter:   7  13:51:21  -5.18  -4.49  -627.477800    2      1      
iter:   8  13:54:24  -5.51  -4.76  -627.477717    2      1      
iter:   9  13:57:28  -5.84  -4.94  -627.477718    2      1      
iter:  10  14:00:18  -6.19  -4.91  -627.477897    2      1      
iter:  11  14:03:08  -6.43  -4.83  -627.477701    2      1      
iter:  12  14:05:59  -6.76  -4.94  -627.477843    2      1      
iter:  13  14:08:49  -6.98  -4.98  -627.477812    2      1      
iter:  14  14:11:39  -7.24  -5.12  -627.477797    2      1      
iter:  15  14:14:30  -7.43  -5.24  -627.477768    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243485, -43.310890, -0.522647) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.500569
Potential:     -414.944008
External:        +0.000000
XC:            -433.833491
Entropy (-ST):   -1.327837
Local:          +12.463081
--------------------------
Free energy:   -628.141686
Extrapolated:  -627.477768

Fermi level: -5.36110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26376    0.06093
  0   316     -5.23502    0.04907
  0   317     -5.19215    0.03463
  0   318     -5.14757    0.02349

  1   315     -5.46383    0.32729
  1   316     -5.43164    0.29751
  1   317     -5.39681    0.26148
  1   318     -5.38970    0.25378



Forces in eV/Ang:
  0 O    -0.00000    0.00557    0.79185
  1 Mo    0.00000   -0.01459   -3.09000
  2 Mo    0.00000   -0.00141    2.36700
  3 O     2.47562    0.00102   -0.42445
  4 O    -2.47562    0.00102   -0.42445
  5 O    -0.00000    0.00870    2.33566
  6 O     0.00000   -0.00074   -3.05638
  7 Mo    0.00000   -0.19387    0.14615
  8 Mo   -0.00000    0.01399   -0.65062
  9 O     2.62412    0.01295   -0.21810
 10 O    -2.62412    0.01295   -0.21810
 11 O    -0.00000    0.00529    2.32035
 12 O     0.00000   -0.07311   -0.09263
 13 Mo    0.00000   -0.08689    0.08733
 14 Mo   -0.00000    0.00926    0.02082
 15 O     0.00117   -0.02435    0.01786
 16 O    -0.00117   -0.02435    0.01786
 17 O    -0.00000    0.43118   -1.28710
 18 O     0.00000   -0.04472    0.08839
 19 Mo   -0.00000    0.03607    0.18399
 20 Mo    0.00000   -1.88681    0.07151
 21 O    -0.21447   -0.04803    0.01368
 22 O     0.21447   -0.04803    0.01368
 23 O    -0.00000    0.03445   -0.33154
 24 O     0.00000   -0.00307    0.79951
 25 Mo    0.00000   -0.01747   -3.10365
 26 Mo    0.00000   -0.00241    2.35829
 27 O     2.47405   -0.00079   -0.42545
 28 O    -2.47405   -0.00079   -0.42545
 29 O    -0.00000    0.00845    2.32430
 30 O     0.00000   -0.00805   -3.02769
 31 Mo   -0.00000    0.20759    0.13924
 32 Mo    0.00000   -0.03307   -0.49158
 33 O     2.61073   -0.01538   -0.22371
 34 O    -2.61073   -0.01538   -0.22371
 35 O    -0.00000    0.06322    2.32637
 36 O    -0.00000    0.07532   -0.10636
 37 Mo   -0.00000    0.02471    0.36160
 38 Mo   -0.00000    0.00725    0.03730
 39 O     0.05460    0.02470    0.00846
 40 O    -0.05460    0.02470    0.00846
 41 O     0.00000   -0.41607   -1.34886
 42 O    -0.00000    0.05936   -0.07325
 43 Mo    0.00000   -0.14484    0.11871
 44 Mo   -0.00000    0.43683    3.19544
 45 O     1.15409   -0.13482   -2.06706
 46 O    -1.15409   -0.13482   -2.06706
 47 O    -0.00000    0.20754   -0.24976
 48 O    -0.00000    0.00145    0.78324
 49 Mo   -0.00000    0.02220   -3.09320
 50 Mo   -0.00000    0.00123    2.35645
 51 O     2.46638    0.00149   -0.42523
 52 O    -2.46638    0.00149   -0.42523
 53 O     0.00000   -0.00681    2.34356
 54 O    -0.00000    0.00921   -3.03030
 55 Mo   -0.00000    0.00366    0.38049
 56 Mo   -0.00000    0.01845   -0.55049
 57 O     2.60977    0.00857   -0.24519
 58 O    -2.60977    0.00857   -0.24519
 59 O     0.00000   -0.06068    2.32084
 60 O    -0.00000    0.01774   -0.04852
 61 Mo    0.00000   -0.07672    0.17976
 62 Mo    0.00000   -0.02113    0.01595
 63 O     0.02602   -0.01929   -0.00454
 64 O    -0.02602   -0.01929   -0.00454
 65 O    -0.00000    0.08522   -0.03293
 66 O    -0.00000    0.01048   -0.04985
 67 Mo    0.00000   -0.13068    0.47317
 68 Mo   -0.00000    0.24609    0.35186
 69 O     0.05679    0.30934   -0.34190
 70 O    -0.05679    0.30934   -0.34190
 71 O     0.00000   -0.13580   -0.22784
 72 N    -0.00000    7.15120    1.59361
 73 N     0.00000   -6.08449    1.95995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          O       N Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.925746   24.365095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.215491   24.306385    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.977603    0.000000    0.000000    40     0.1744
  2. axis:    yes   -0.000000    8.299780    0.000000    48     0.1729
  3. axis:    no     0.000000    0.000000   33.955206   188     0.1806

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1760

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:22  -4.47   +inf  -627.468207    3      1      
iter:   2  14:24:28  -3.98  -3.24  -627.551176    3      1      
iter:   3  14:27:33  -4.02  -2.55  -627.493072    3      1      
iter:   4  14:30:37  -4.67  -2.90  -627.464381    3      1      
iter:   5  14:33:41  -5.06  -3.31  -627.456893    3      1      
iter:   6  14:36:46  -5.53  -4.34  -627.456771    2      1      
iter:   7  14:39:50  -5.84  -4.48  -627.456548    2      1      
iter:   8  14:42:55  -6.05  -4.27  -627.456891    2      1      
iter:   9  14:46:00  -6.21  -4.74  -627.456660    2      1      
iter:  10  14:49:03  -6.48  -4.51  -627.456972    2      1      
iter:  11  14:52:07  -6.59  -4.58  -627.456775    2      1      
iter:  12  14:55:12  -6.73  -4.97  -627.456784    2      1      
iter:  13  14:58:05  -7.10  -5.11  -627.456864    2      1      
iter:  14  15:00:54  -7.56  -5.21  -627.456825    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243503, -43.309014, -0.526470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.364500
Potential:     -414.823822
External:        +0.000000
XC:            -433.796676
Entropy (-ST):   -1.327685
Local:          +12.463016
--------------------------
Free energy:   -628.120668
Extrapolated:  -627.456825

Fermi level: -5.36470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26729    0.06090
  0   316     -5.23865    0.04908
  0   317     -5.19575    0.03463
  0   318     -5.15116    0.02349

  1   315     -5.46744    0.32729
  1   316     -5.43624    0.29848
  1   317     -5.40038    0.26144
  1   318     -5.39326    0.25374


