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

User:   hao@node247.cluster
Date:   Wed Jan 12 12:18:26 2022
Arch:   x86_64
Pid:    202790
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: 166.00 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                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968881   24.157199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.060277   24.164324    ( 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  12:22:20  +0.94   +inf  -765.789616    2      1      
iter:   2  12:25:12  +0.15  -0.92  -719.095707    37     1      
iter:   3  12:28:04  +0.64  -0.98  -1034.775382    37     1      
iter:   4  12:30:42  +0.12  -0.78  -651.483312    31     1      
iter:   5  12:33:34  -0.24  -1.19  -635.805135    38     1      
iter:   6  12:36:27  -0.94  -1.28  -633.222822    3      1      
iter:   7  12:39:19  -0.72  -1.32  -632.776337    4      1      
iter:   8  12:42:12  -0.85  -1.33  -633.324410    36     1      
iter:   9  12:45:03  -0.99  -1.35  -627.391323    3      1      
iter:  10  12:47:54  -1.04  -1.44  -628.269709    3      1      
iter:  11  12:50:47  -1.12  -1.46  -623.560737    3      1      
iter:  12  12:53:40  -1.56  -1.55  -623.150313    4      1      
iter:  13  12:56:31  -1.77  -1.57  -622.869366    3      1      
iter:  14  12:59:23  -1.84  -1.60  -623.814713    4      1      
iter:  15  13:02:14  -1.81  -1.62  -627.042244    36     1      
iter:  16  13:05:07  -1.78  -1.60  -624.463930    36     1      
iter:  17  13:07:50  -2.21  -1.67  -623.392785    3      1      
iter:  18  13:10:38  -2.31  -1.81  -624.129489    3      1      
iter:  19  13:13:31  -2.16  -1.85  -622.986927    3      1      
iter:  20  13:16:23  -2.54  -2.16  -622.888116    3      1      
iter:  21  13:19:15  -2.50  -2.30  -622.999943    3      1      
iter:  22  13:22:06  -2.62  -2.24  -622.848546    3      1      
iter:  23  13:24:59  -2.68  -2.56  -622.884585    3      1      
iter:  24  13:27:50  -3.13  -2.49  -622.853419    3      1      
iter:  25  13:30:43  -3.36  -2.63  -622.852257    2      1      
iter:  26  13:33:35  -3.41  -2.74  -622.836747    3      1      
iter:  27  13:36:28  -3.91  -2.73  -622.834372    3      1      
iter:  28  13:39:20  -4.15  -2.85  -622.832050    3      1      
iter:  29  13:42:13  -4.77  -2.86  -622.832545    3      1      
iter:  30  13:45:02  -4.40  -2.85  -622.840259    3      1      
iter:  31  13:47:45  -4.45  -2.90  -622.850399    3      1      
iter:  32  13:50:38  -4.22  -3.00  -622.840149    3      1      
iter:  33  13:53:29  -4.47  -2.81  -622.839242    3      1      
iter:  34  13:56:22  -4.51  -3.33  -622.842753    3      1      
iter:  35  13:59:15  -4.84  -3.51  -622.837079    3      1      
iter:  36  14:02:07  -4.90  -3.36  -622.844696    2      1      
iter:  37  14:04:59  -5.29  -3.54  -622.839442    3      1      
iter:  38  14:07:52  -5.67  -3.64  -622.841055    2      1      
iter:  39  14:10:43  -5.54  -3.86  -622.842321    2      1      
iter:  40  14:13:35  -5.84  -4.15  -622.841375    2      1      
iter:  41  14:16:27  -6.03  -4.16  -622.842462    2      1      
iter:  42  14:19:20  -6.37  -4.48  -622.842402    2      1      
iter:  43  14:22:11  -6.94  -4.53  -622.842129    2      1      
iter:  44  14:24:59  -7.13  -4.59  -622.842232    1      1      
iter:  45  14:27:42  -7.30  -4.66  -622.842110    2      1      
iter:  46  14:30:32  -7.48  -4.69  -622.842234    2      1      

Converged after 46 iterations.

Dipole moment: (-59.255686, -43.665908, -1.178906) |e|*Ang

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

Kinetic:       +223.778012
Potential:     -425.811648
External:        +0.000000
XC:            -432.485385
Entropy (-ST):   -1.353433
Local:          +12.353503
--------------------------
Free energy:   -623.518951
Extrapolated:  -622.842234

Fermi level: -5.98609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86594    0.05138
  0   316     -5.81968    0.03538
  0   317     -5.77735    0.02452
  0   318     -5.75165    0.01945

  1   315     -6.09231    0.33027
  1   316     -6.06868    0.30910
  1   317     -6.04945    0.29036
  1   318     -6.01021    0.24889



Forces in eV/Ang:
  0 O    -0.00000    0.00162    0.82400
  1 Mo   -0.00000    0.01204   -3.10728
  2 Mo    0.00000   -0.00255    2.34912
  3 O     2.47761    0.00264   -0.42159
  4 O    -2.47761    0.00264   -0.42159
  5 O     0.00000   -0.01736    2.27969
  6 O     0.00000   -0.00132   -3.06230
  7 Mo    0.00000   -0.17861    0.14465
  8 Mo   -0.00000    0.00667   -0.49197
  9 O     2.60172    0.00971   -0.22049
 10 O    -2.60172    0.00971   -0.22049
 11 O    -0.00000    0.00508    2.29815
 12 O    -0.00000    0.07563   -0.30921
 13 Mo   -0.00000    0.13952    0.49691
 14 Mo    0.00000   -0.00329    0.02415
 15 O     0.06246   -0.02102   -0.03408
 16 O    -0.06246   -0.02102   -0.03408
 17 O     0.00000   -0.64599   -4.34194
 18 O     0.00000   -0.09127    0.15077
 19 Mo    0.00000   -0.17784    0.28418
 20 Mo   -0.00000    0.62909    6.90018
 21 O     1.43943   -1.24593   -1.30187
 22 O    -1.43943   -1.24593   -1.30187
 23 O     0.00000   -0.07272   -0.62920
 24 O     0.00000   -0.00168    0.81303
 25 Mo   -0.00000    0.01093   -3.11512
 26 Mo    0.00000   -0.00107    2.33625
 27 O     2.47894   -0.00046   -0.42063
 28 O    -2.47894   -0.00046   -0.42063
 29 O    -0.00000    0.02334    2.29029
 30 O     0.00000   -0.01078   -3.02377
 31 Mo   -0.00000    0.21078    0.15342
 32 Mo    0.00000   -0.02374   -0.40313
 33 O     2.63242   -0.01215   -0.22511
 34 O    -2.63242   -0.01215   -0.22511
 35 O    -0.00000    0.06593    2.32834
 36 O     0.00000   -0.07769   -0.21116
 37 Mo   -0.00000    0.14967    1.01810
 38 Mo   -0.00000    0.01544    0.21488
 39 O     0.06136   -0.01196   -0.08758
 40 O    -0.06136   -0.01196   -0.08758
 41 O    -0.00000    0.19406   -5.78524
 42 O    -0.00000    0.07405   -0.24082
 43 Mo   -0.00000    0.10269    0.30466
 44 Mo   -0.00000    0.07322    9.39966
 45 O     1.74921   -0.47490   -1.54368
 46 O    -1.74921   -0.47490   -1.54368
 47 O    -0.00000    0.35952   -0.42298
 48 O    -0.00000    0.00602    0.83955
 49 Mo    0.00000   -0.03415   -3.10206
 50 Mo    0.00000   -0.00078    2.33201
 51 O     2.46861    0.00082   -0.42232
 52 O    -2.46861    0.00082   -0.42232
 53 O    -0.00000    0.00210    2.26968
 54 O    -0.00000    0.01218   -3.02949
 55 Mo    0.00000   -0.00952    0.37849
 56 Mo   -0.00000    0.02821   -0.39348
 57 O     2.60201    0.00114   -0.24617
 58 O    -2.60201    0.00114   -0.24617
 59 O     0.00000   -0.06316    2.33848
 60 O     0.00000   -0.04587   -0.33116
 61 Mo    0.00000   -0.11786    0.50719
 62 Mo    0.00000   -0.03945    0.16116
 63 O     0.07246    0.01305   -0.06033
 64 O    -0.07246    0.01305   -0.06033
 65 O     0.00000   -0.14428    0.04565
 66 O    -0.00000    0.01422   -0.37661
 67 Mo    0.00000   -0.14519    0.88372
 68 Mo   -0.00000    0.08318    1.19428
 69 O     1.25123    1.68470   -1.19533
 70 O    -1.25123    1.68470   -1.19533
 71 O     0.00000   -0.25204   -0.47216
 72 N    -0.00000    0.03141    0.11545
 73 N     0.00000   -0.07800   -0.08090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968739   24.159477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.060058   24.163889    ( 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  14:37:07  -4.88   +inf  -622.844426    2      1      
iter:   2  14:39:58  -5.38  -3.99  -622.837735    3      1      
iter:   3  14:42:50  -5.34  -3.35  -622.847158    2      1      
iter:   4  14:45:43  -5.59  -3.63  -622.840999    2      1      
iter:   5  14:48:35  -6.20  -3.95  -622.842185    2      1      
iter:   6  14:51:28  -6.76  -4.54  -622.842516    2      1      
iter:   7  14:54:19  -7.13  -4.76  -622.842005    2      1      
iter:   8  14:57:00  -7.00  -4.58  -622.842042    2      1      
iter:   9  14:59:50  -6.99  -4.68  -622.842285    2      1      
iter:  10  15:02:42  -7.31  -5.17  -622.842341    2      1      
iter:  11  15:05:33  -7.62  -5.33  -622.842435    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255852, -43.667184, -1.179153) |e|*Ang

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

Kinetic:       +223.205208
Potential:     -425.306815
External:        +0.000000
XC:            -432.443801
Entropy (-ST):   -1.353524
Local:          +12.379735
--------------------------
Free energy:   -623.519197
Extrapolated:  -622.842435

Fermi level: -5.98694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86656    0.05129
  0   316     -5.82056    0.03539
  0   317     -5.77817    0.02451
  0   318     -5.75250    0.01945

  1   315     -6.09312    0.33024
  1   316     -6.06960    0.30918
  1   317     -6.05050    0.29056
  1   318     -6.01090    0.24872



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82540
  1 Mo   -0.00000    0.01204   -3.10780
  2 Mo    0.00000   -0.00259    2.34925
  3 O     2.47737    0.00263   -0.42202
  4 O    -2.47737    0.00263   -0.42202
  5 O     0.00000   -0.01737    2.27928
  6 O     0.00000   -0.00130   -3.06344
  7 Mo    0.00000   -0.17861    0.14381
  8 Mo   -0.00000    0.00667   -0.49302
  9 O     2.60172    0.00969   -0.22053
 10 O    -2.60172    0.00969   -0.22053
 11 O    -0.00000    0.00508    2.29806
 12 O    -0.00000    0.07547   -0.30880
 13 Mo   -0.00000    0.13847    0.49538
 14 Mo    0.00000   -0.00338    0.02364
 15 O     0.06240   -0.02097   -0.03378
 16 O    -0.06240   -0.02097   -0.03378
 17 O     0.00000   -0.64550   -4.32732
 18 O     0.00000   -0.09114    0.15201
 19 Mo    0.00000   -0.17711    0.28358
 20 Mo   -0.00000    0.61104    6.95021
 21 O     1.43311   -1.24016   -1.29629
 22 O    -1.43311   -1.24016   -1.29629
 23 O     0.00000   -0.07267   -0.62960
 24 O     0.00000   -0.00168    0.81445
 25 Mo   -0.00000    0.01095   -3.11562
 26 Mo    0.00000   -0.00105    2.33641
 27 O     2.47863   -0.00049   -0.42105
 28 O    -2.47863   -0.00049   -0.42105
 29 O    -0.00000    0.02332    2.28982
 30 O     0.00000   -0.01079   -3.02494
 31 Mo   -0.00000    0.21079    0.15254
 32 Mo    0.00000   -0.02375   -0.40409
 33 O     2.63243   -0.01215   -0.22515
 34 O    -2.63243   -0.01215   -0.22515
 35 O    -0.00000    0.06596    2.32834
 36 O     0.00000   -0.07777   -0.21049
 37 Mo   -0.00000    0.15126    1.01643
 38 Mo   -0.00000    0.01543    0.21501
 39 O     0.06133   -0.01199   -0.08734
 40 O    -0.06133   -0.01199   -0.08734
 41 O    -0.00000    0.19343   -5.79038
 42 O    -0.00000    0.07427   -0.24047
 43 Mo   -0.00000    0.10095    0.30403
 44 Mo   -0.00000    0.07410    9.39265
 45 O     1.74865   -0.47953   -1.54265
 46 O    -1.74865   -0.47953   -1.54265
 47 O    -0.00000    0.35915   -0.42314
 48 O    -0.00000    0.00600    0.84086
 49 Mo    0.00000   -0.03417   -3.10258
 50 Mo    0.00000   -0.00075    2.33217
 51 O     2.46830    0.00085   -0.42273
 52 O    -2.46830    0.00085   -0.42273
 53 O    -0.00000    0.00211    2.26925
 54 O    -0.00000    0.01217   -3.03062
 55 Mo    0.00000   -0.00954    0.37757
 56 Mo   -0.00000    0.02817   -0.39458
 57 O     2.60196    0.00116   -0.24620
 58 O    -2.60196    0.00116   -0.24620
 59 O     0.00000   -0.06316    2.33846
 60 O     0.00000   -0.04551   -0.33052
 61 Mo    0.00000   -0.11830    0.50752
 62 Mo    0.00000   -0.03928    0.16112
 63 O     0.07207    0.01300   -0.06020
 64 O    -0.07207    0.01300   -0.06020
 65 O     0.00000   -0.14379    0.04491
 66 O    -0.00000    0.01411   -0.37611
 67 Mo    0.00000   -0.14479    0.88267
 68 Mo   -0.00000    0.08618    1.19767
 69 O     1.25128    1.68530   -1.19601
 70 O    -1.25128    1.68530   -1.19601
 71 O     0.00000   -0.25175   -0.47210
 72 N    -0.00000    0.03936    0.05454
 73 N     0.00000   -0.08057   -0.06681

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968698   24.160097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059999   24.163817    ( 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  15:44:53  -5.06   +inf  -622.839036    3      1      
iter:   2  15:47:46  -3.64  -3.08  -623.192825    2      1      
iter:   3  15:50:39  -3.99  -2.37  -622.842759    3      1      
iter:   4  15:53:31  -4.64  -3.60  -622.843201    3      1      
iter:   5  15:56:22  -5.15  -4.32  -622.843494    2      1      
iter:   6  15:59:16  -5.41  -4.22  -622.842135    2      1      
iter:   7  16:02:08  -5.83  -4.83  -622.842216    2      1      
iter:   8  16:05:01  -6.16  -4.99  -622.842346    2      1      
iter:   9  16:07:53  -6.43  -5.32  -622.842358    2      1      
iter:  10  16:10:46  -6.68  -5.36  -622.842234    2      1      
iter:  11  16:13:38  -7.03  -5.14  -622.842353    2      1      
iter:  12  16:16:19  -7.32  -5.51  -622.842351    2      1      
iter:  13  16:19:08  -7.56  -5.54  -622.842319    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255845, -43.667440, -1.179435) |e|*Ang

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

Kinetic:       +223.159682
Potential:     -425.268210
External:        +0.000000
XC:            -432.434542
Entropy (-ST):   -1.353831
Local:          +12.377667
--------------------------
Free energy:   -623.519235
Extrapolated:  -622.842319

Fermi level: -5.98696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86683    0.05139
  0   316     -5.82054    0.03538
  0   317     -5.77828    0.02453
  0   318     -5.75251    0.01944

  1   315     -6.09325    0.33032
  1   316     -6.06957    0.30912
  1   317     -6.05036    0.29039
  1   318     -6.01114    0.24895



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82513
  1 Mo   -0.00000    0.01204   -3.10709
  2 Mo    0.00000   -0.00259    2.35012
  3 O     2.47801    0.00263   -0.42168
  4 O    -2.47801    0.00263   -0.42168
  5 O     0.00000   -0.01738    2.27974
  6 O     0.00000   -0.00130   -3.06268
  7 Mo    0.00000   -0.17857    0.14445
  8 Mo   -0.00000    0.00669   -0.49261
  9 O     2.60176    0.00970   -0.22024
 10 O    -2.60176    0.00970   -0.22024
 11 O    -0.00000    0.00509    2.29834
 12 O    -0.00000    0.07543   -0.30823
 13 Mo   -0.00000    0.13831    0.49544
 14 Mo    0.00000   -0.00340    0.02387
 15 O     0.06219   -0.02096   -0.03366
 16 O    -0.06219   -0.02096   -0.03366
 17 O     0.00000   -0.64543   -4.32150
 18 O     0.00000   -0.09115    0.15198
 19 Mo    0.00000   -0.17707    0.28263
 20 Mo   -0.00000    0.60815    6.95764
 21 O     1.43325   -1.23985   -1.29730
 22 O    -1.43325   -1.23985   -1.29730
 23 O     0.00000   -0.07248   -0.62964
 24 O     0.00000   -0.00167    0.81418
 25 Mo   -0.00000    0.01095   -3.11492
 26 Mo    0.00000   -0.00105    2.33729
 27 O     2.47926   -0.00048   -0.42072
 28 O    -2.47926   -0.00048   -0.42072
 29 O    -0.00000    0.02333    2.29030
 30 O     0.00000   -0.01082   -3.02417
 31 Mo   -0.00000    0.21078    0.15318
 32 Mo    0.00000   -0.02380   -0.40367
 33 O     2.63247   -0.01215   -0.22486
 34 O    -2.63247   -0.01215   -0.22486
 35 O    -0.00000    0.06597    2.32854
 36 O     0.00000   -0.07761   -0.21002
 37 Mo   -0.00000    0.15144    1.01646
 38 Mo   -0.00000    0.01532    0.21571
 39 O     0.06115   -0.01200   -0.08726
 40 O    -0.06115   -0.01200   -0.08726
 41 O    -0.00000    0.19326   -5.79111
 42 O    -0.00000    0.07425   -0.24084
 43 Mo   -0.00000    0.10092    0.30344
 44 Mo   -0.00000    0.07365    9.39162
 45 O     1.74816   -0.47962   -1.54288
 46 O    -1.74816   -0.47962   -1.54288
 47 O    -0.00000    0.35933   -0.42327
 48 O    -0.00000    0.00599    0.84059
 49 Mo    0.00000   -0.03417   -3.10188
 50 Mo    0.00000   -0.00075    2.33303
 51 O     2.46894    0.00084   -0.42240
 52 O    -2.46894    0.00084   -0.42240
 53 O    -0.00000    0.00211    2.26969
 54 O    -0.00000    0.01219   -3.02986
 55 Mo    0.00000   -0.00956    0.37817
 56 Mo   -0.00000    0.02818   -0.39418
 57 O     2.60200    0.00116   -0.24592
 58 O    -2.60200    0.00116   -0.24592
 59 O     0.00000   -0.06317    2.33867
 60 O     0.00000   -0.04558   -0.33018
 61 Mo    0.00000   -0.11828    0.50788
 62 Mo    0.00000   -0.03912    0.16182
 63 O     0.07178    0.01299   -0.06026
 64 O    -0.07178    0.01299   -0.06026
 65 O     0.00000   -0.14370    0.04526
 66 O    -0.00000    0.01410   -0.37638
 67 Mo    0.00000   -0.14469    0.88261
 68 Mo   -0.00000    0.08630    1.19647
 69 O     1.25061    1.68507   -1.19564
 70 O    -1.25061    1.68507   -1.19564
 71 O     0.00000   -0.25199   -0.47233
 72 N    -0.00000    0.04307    0.04300
 73 N     0.00000   -0.07955   -0.06458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968630   24.161599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059885   24.163699    ( 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  16:45:26  -5.14   +inf  -622.850438    3      1      
iter:   2  16:48:19  -4.39  -3.45  -622.862300    3      1      
iter:   3  16:51:10  -4.60  -2.69  -622.845452    3      1      
iter:   4  16:54:03  -5.33  -3.71  -622.842605    3      1      
iter:   5  16:56:54  -5.83  -4.36  -622.842709    2      1      
iter:   6  16:59:47  -6.41  -4.57  -622.842072    2      1      
iter:   7  17:02:39  -6.62  -4.73  -622.842378    2      1      
iter:   8  17:05:32  -6.92  -5.01  -622.842186    2      1      
iter:   9  17:08:10  -7.07  -5.09  -622.842325    2      1      
iter:  10  17:10:44  -7.46  -5.28  -622.842292    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255859, -43.668023, -1.179730) |e|*Ang

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

Kinetic:       +223.031380
Potential:     -425.168532
External:        +0.000000
XC:            -432.409389
Entropy (-ST):   -1.353971
Local:          +12.381234
--------------------------
Free energy:   -623.519278
Extrapolated:  -622.842292

Fermi level: -5.98718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86705    0.05139
  0   316     -5.82071    0.03536
  0   317     -5.77850    0.02453
  0   318     -5.75272    0.01944

  1   315     -6.09341    0.33028
  1   316     -6.06978    0.30911
  1   317     -6.05067    0.29049
  1   318     -6.01136    0.24895



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82529
  1 Mo   -0.00000    0.01203   -3.10720
  2 Mo    0.00000   -0.00259    2.35016
  3 O     2.47794    0.00264   -0.42174
  4 O    -2.47794    0.00264   -0.42174
  5 O     0.00000   -0.01737    2.27970
  6 O     0.00000   -0.00131   -3.06278
  7 Mo    0.00000   -0.17862    0.14424
  8 Mo   -0.00000    0.00669   -0.49289
  9 O     2.60160    0.00969   -0.22033
 10 O    -2.60160    0.00969   -0.22033
 11 O    -0.00000    0.00508    2.29768
 12 O    -0.00000    0.07539   -0.30854
 13 Mo   -0.00000    0.13768    0.49350
 14 Mo    0.00000   -0.00345    0.02312
 15 O     0.06220   -0.02090   -0.03378
 16 O    -0.06220   -0.02090   -0.03378
 17 O     0.00000   -0.64484   -4.31152
 18 O     0.00000   -0.09111    0.15190
 19 Mo    0.00000   -0.17688    0.28251
 20 Mo   -0.00000    0.59714    6.98876
 21 O     1.42944   -1.23608   -1.29395
 22 O    -1.42944   -1.23608   -1.29395
 23 O     0.00000   -0.07235   -0.62940
 24 O     0.00000   -0.00168    0.81434
 25 Mo   -0.00000    0.01095   -3.11501
 26 Mo    0.00000   -0.00104    2.33734
 27 O     2.47920   -0.00049   -0.42078
 28 O    -2.47920   -0.00049   -0.42078
 29 O    -0.00000    0.02331    2.29022
 30 O     0.00000   -0.01078   -3.02426
 31 Mo   -0.00000    0.21080    0.15297
 32 Mo    0.00000   -0.02383   -0.40393
 33 O     2.63231   -0.01215   -0.22495
 34 O    -2.63231   -0.01215   -0.22495
 35 O    -0.00000    0.06600    2.32785
 36 O     0.00000   -0.07782   -0.21020
 37 Mo   -0.00000    0.15264    1.01439
 38 Mo   -0.00000    0.01534    0.21515
 39 O     0.06123   -0.01202   -0.08740
 40 O    -0.06123   -0.01202   -0.08740
 41 O    -0.00000    0.19289   -5.79269
 42 O    -0.00000    0.07423   -0.24104
 43 Mo   -0.00000    0.09989    0.30336
 44 Mo   -0.00000    0.07333    9.38989
 45 O     1.74728   -0.48259   -1.54229
 46 O    -1.74728   -0.48259   -1.54229
 47 O    -0.00000    0.35937   -0.42341
 48 O    -0.00000    0.00600    0.84073
 49 Mo    0.00000   -0.03414   -3.10198
 50 Mo    0.00000   -0.00075    2.33309
 51 O     2.46887    0.00085   -0.42245
 52 O    -2.46887    0.00085   -0.42245
 53 O    -0.00000    0.00212    2.26968
 54 O    -0.00000    0.01216   -3.02991
 55 Mo    0.00000   -0.00954    0.37798
 56 Mo   -0.00000    0.02819   -0.39450
 57 O     2.60181    0.00117   -0.24602
 58 O    -2.60181    0.00117   -0.24602
 59 O     0.00000   -0.06319    2.33795
 60 O     0.00000   -0.04525   -0.33018
 61 Mo    0.00000   -0.11876    0.50717
 62 Mo    0.00000   -0.03907    0.16119
 63 O     0.07187    0.01294   -0.06048
 64 O    -0.07187    0.01294   -0.06048
 65 O     0.00000   -0.14332    0.04454
 66 O    -0.00000    0.01423   -0.37640
 67 Mo    0.00000   -0.14457    0.88248
 68 Mo   -0.00000    0.08783    1.19793
 69 O     1.25086    1.68549   -1.19605
 70 O    -1.25086    1.68549   -1.19605
 71 O     0.00000   -0.25188   -0.47239
 72 N    -0.00000    0.04985    0.00007
 73 N     0.00000   -0.08113   -0.06202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968511   24.164568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059704   24.163555    ( 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  17:29:30  -4.61   +inf  -622.852526    3      1      
iter:   2  17:32:27  -4.24  -3.38  -622.877788    3      1      
iter:   3  17:35:24  -4.41  -2.62  -622.847510    3      1      
iter:   4  17:38:20  -5.07  -3.56  -622.841927    3      1      
iter:   5  17:41:15  -5.61  -3.82  -622.841924    3      1      
iter:   6  17:44:12  -6.00  -4.62  -622.842142    2      1      
iter:   7  17:47:10  -6.42  -4.68  -622.841377    2      1      
iter:   8  17:50:07  -6.57  -4.37  -622.841819    2      1      
iter:   9  17:53:04  -6.65  -4.82  -622.842003    2      1      
iter:  10  17:56:01  -6.89  -5.04  -622.842069    2      1      
iter:  11  17:58:58  -7.30  -5.00  -622.842010    2      1      
iter:  12  18:01:54  -7.64  -5.11  -622.841859    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255865, -43.669302, -1.180618) |e|*Ang

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

Kinetic:       +222.753559
Potential:     -424.944996
External:        +0.000000
XC:            -432.358889
Entropy (-ST):   -1.354577
Local:          +12.385755
--------------------------
Free energy:   -623.519148
Extrapolated:  -622.841859

Fermi level: -5.98780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86787    0.05147
  0   316     -5.82127    0.03534
  0   317     -5.77922    0.02455
  0   318     -5.75332    0.01944

  1   315     -6.09412    0.33035
  1   316     -6.07034    0.30905
  1   317     -6.05127    0.29047
  1   318     -6.01218    0.24917



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82511
  1 Mo   -0.00000    0.01202   -3.10666
  2 Mo    0.00000   -0.00260    2.35084
  3 O     2.47848    0.00264   -0.42146
  4 O    -2.47848    0.00264   -0.42146
  5 O     0.00000   -0.01737    2.28018
  6 O     0.00000   -0.00132   -3.06239
  7 Mo    0.00000   -0.17860    0.14465
  8 Mo   -0.00000    0.00670   -0.49282
  9 O     2.60162    0.00973   -0.22010
 10 O    -2.60162    0.00973   -0.22010
 11 O    -0.00000    0.00507    2.29788
 12 O    -0.00000    0.07517   -0.30759
 13 Mo   -0.00000    0.13671    0.49176
 14 Mo    0.00000   -0.00355    0.02300
 15 O     0.06210   -0.02082   -0.03331
 16 O    -0.06210   -0.02082   -0.03331
 17 O     0.00000   -0.64379   -4.29029
 18 O     0.00000   -0.09099    0.15187
 19 Mo    0.00000   -0.17681    0.28231
 20 Mo   -0.00000    0.57593    7.04887
 21 O     1.42322   -1.23013   -1.28893
 22 O    -1.42322   -1.23013   -1.28893
 23 O     0.00000   -0.07184   -0.62881
 24 O     0.00000   -0.00168    0.81419
 25 Mo   -0.00000    0.01095   -3.11449
 26 Mo    0.00000   -0.00103    2.33804
 27 O     2.47974   -0.00050   -0.42050
 28 O    -2.47974   -0.00050   -0.42050
 29 O    -0.00000    0.02329    2.29063
 30 O     0.00000   -0.01080   -3.02391
 31 Mo   -0.00000    0.21075    0.15335
 32 Mo    0.00000   -0.02391   -0.40375
 33 O     2.63233   -0.01218   -0.22473
 34 O    -2.63233   -0.01218   -0.22473
 35 O    -0.00000    0.06600    2.32801
 36 O     0.00000   -0.07775   -0.20920
 37 Mo   -0.00000    0.15421    1.01234
 38 Mo   -0.00000    0.01519    0.21574
 39 O     0.06123   -0.01206   -0.08700
 40 O    -0.06123   -0.01206   -0.08700
 41 O    -0.00000    0.19216   -5.79316
 42 O    -0.00000    0.07410   -0.24144
 43 Mo   -0.00000    0.09884    0.30359
 44 Mo   -0.00000    0.07257    9.38691
 45 O     1.74498   -0.48650   -1.54093
 46 O    -1.74498   -0.48650   -1.54093
 47 O    -0.00000    0.35962   -0.42326
 48 O    -0.00000    0.00599    0.84053
 49 Mo    0.00000   -0.03411   -3.10148
 50 Mo    0.00000   -0.00076    2.33378
 51 O     2.46941    0.00084   -0.42217
 52 O    -2.46941    0.00084   -0.42217
 53 O    -0.00000    0.00213    2.27015
 54 O    -0.00000    0.01217   -3.02954
 55 Mo    0.00000   -0.00954    0.37835
 56 Mo   -0.00000    0.02821   -0.39438
 57 O     2.60178    0.00118   -0.24580
 58 O    -2.60178    0.00118   -0.24580
 59 O     0.00000   -0.06315    2.33806
 60 O     0.00000   -0.04494   -0.32912
 61 Mo    0.00000   -0.11924    0.50718
 62 Mo    0.00000   -0.03877    0.16172
 63 O     0.07177    0.01288   -0.06051
 64 O    -0.07177    0.01288   -0.06051
 65 O     0.00000   -0.14266    0.04446
 66 O    -0.00000    0.01446   -0.37656
 67 Mo    0.00000   -0.14402    0.88366
 68 Mo   -0.00000    0.09060    1.19974
 69 O     1.24980    1.68541   -1.19582
 70 O    -1.24980    1.68541   -1.19582
 71 O     0.00000   -0.25230   -0.47204
 72 N    -0.00000    0.06121   -0.09803
 73 N     0.00000   -0.08249   -0.05675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968456   24.165923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059730   24.163664    ( 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  18:26:16  -4.84   +inf  -622.875318    2      1      
iter:   2  18:29:13  -3.45  -2.98  -623.272590    3      1      
iter:   3  18:32:09  -3.78  -2.19  -622.840206    3      1      
iter:   4  18:35:06  -4.33  -3.63  -622.844450    2      1      
iter:   5  18:38:03  -4.81  -3.88  -622.843808    2      1      
iter:   6  18:41:00  -5.33  -3.97  -622.841635    2      1      
iter:   7  18:43:56  -5.64  -4.67  -622.841682    2      1      
iter:   8  18:46:53  -5.93  -4.88  -622.841600    2      1      
iter:   9  18:49:48  -6.19  -5.01  -622.841687    2      1      
iter:  10  18:52:45  -6.51  -5.22  -622.841625    2      1      
iter:  11  18:55:41  -6.80  -5.12  -622.841671    2      1      
iter:  12  18:58:38  -7.10  -5.23  -622.841704    2      1      
iter:  13  19:01:35  -7.38  -5.32  -622.841654    2      1      
iter:  14  19:04:32  -7.61  -5.42  -622.841643    2      1      

Converged after 14 iterations.

Dipole moment: (-59.255855, -43.669782, -1.180786) |e|*Ang

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

Kinetic:       +222.622726
Potential:     -424.837225
External:        +0.000000
XC:            -432.333080
Entropy (-ST):   -1.354651
Local:          +12.383262
--------------------------
Free energy:   -623.518968
Extrapolated:  -622.841643

Fermi level: -5.98818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86806    0.05139
  0   316     -5.82169    0.03536
  0   317     -5.77958    0.02455
  0   318     -5.75371    0.01944

  1   315     -6.09447    0.33033
  1   316     -6.07075    0.30909
  1   317     -6.05185    0.29067
  1   318     -6.01240    0.24900



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82516
  1 Mo   -0.00000    0.01201   -3.10719
  2 Mo    0.00000   -0.00260    2.34993
  3 O     2.47785    0.00265   -0.42171
  4 O    -2.47785    0.00265   -0.42171
  5 O     0.00000   -0.01734    2.27990
  6 O     0.00000   -0.00131   -3.06321
  7 Mo    0.00000   -0.17860    0.14433
  8 Mo   -0.00000    0.00665   -0.49324
  9 O     2.60176    0.00975   -0.22019
 10 O    -2.60176    0.00975   -0.22019
 11 O    -0.00000    0.00508    2.29803
 12 O    -0.00000    0.07510   -0.30747
 13 Mo   -0.00000    0.13621    0.49068
 14 Mo    0.00000   -0.00361    0.02297
 15 O     0.06212   -0.02069   -0.03307
 16 O    -0.06212   -0.02069   -0.03307
 17 O     0.00000   -0.64351   -4.27953
 18 O     0.00000   -0.09091    0.15193
 19 Mo    0.00000   -0.17719    0.28170
 20 Mo   -0.00000    0.56773    7.07409
 21 O     1.42174   -1.22807   -1.28872
 22 O    -1.42174   -1.22807   -1.28872
 23 O     0.00000   -0.07138   -0.62841
 24 O     0.00000   -0.00168    0.81424
 25 Mo   -0.00000    0.01094   -3.11500
 26 Mo    0.00000   -0.00102    2.33716
 27 O     2.47911   -0.00050   -0.42074
 28 O    -2.47911   -0.00050   -0.42074
 29 O    -0.00000    0.02326    2.29031
 30 O     0.00000   -0.01077   -3.02477
 31 Mo   -0.00000    0.21073    0.15303
 32 Mo    0.00000   -0.02392   -0.40413
 33 O     2.63244   -0.01219   -0.22479
 34 O    -2.63244   -0.01219   -0.22479
 35 O    -0.00000    0.06601    2.32816
 36 O     0.00000   -0.07766   -0.20914
 37 Mo   -0.00000    0.15501    1.01080
 38 Mo   -0.00000    0.01522    0.21569
 39 O     0.06132   -0.01215   -0.08676
 40 O    -0.06132   -0.01215   -0.08676
 41 O    -0.00000    0.19221   -5.79178
 42 O    -0.00000    0.07410   -0.24142
 43 Mo   -0.00000    0.09865    0.30362
 44 Mo   -0.00000    0.07109    9.38716
 45 O     1.74358   -0.48770   -1.54085
 46 O    -1.74358   -0.48770   -1.54085
 47 O    -0.00000    0.35966   -0.42333
 48 O    -0.00000    0.00599    0.84056
 49 Mo    0.00000   -0.03409   -3.10200
 50 Mo    0.00000   -0.00076    2.33289
 51 O     2.46878    0.00084   -0.42241
 52 O    -2.46878    0.00084   -0.42241
 53 O    -0.00000    0.00212    2.26987
 54 O    -0.00000    0.01213   -3.03039
 55 Mo    0.00000   -0.00954    0.37805
 56 Mo   -0.00000    0.02824   -0.39477
 57 O     2.60188    0.00119   -0.24589
 58 O    -2.60188    0.00119   -0.24589
 59 O     0.00000   -0.06316    2.33816
 60 O     0.00000   -0.04486   -0.32898
 61 Mo    0.00000   -0.11950    0.50683
 62 Mo    0.00000   -0.03871    0.16161
 63 O     0.07187    0.01281   -0.06032
 64 O    -0.07187    0.01281   -0.06032
 65 O     0.00000   -0.14239    0.04452
 66 O    -0.00000    0.01443   -0.37642
 67 Mo    0.00000   -0.14389    0.88400
 68 Mo   -0.00000    0.09156    1.20041
 69 O     1.24938    1.68520   -1.19568
 70 O    -1.24938    1.68520   -1.19568
 71 O     0.00000   -0.25242   -0.47210
 72 N    -0.00000    0.06661   -0.14752
 73 N     0.00000   -0.08108   -0.05941

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968435   24.165995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.060127   24.164070    ( 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  19:14:29  -5.81   +inf  -622.848128    2      1      
iter:   2  19:17:26  -4.53  -3.52  -622.853584    3      1      
iter:   3  19:20:22  -4.70  -2.75  -622.843307    3      1      
iter:   4  19:23:19  -5.52  -3.99  -622.842439    2      1      
iter:   5  19:26:15  -6.11  -4.32  -622.841746    2      1      
iter:   6  19:29:11  -6.51  -4.95  -622.841546    2      1      
iter:   7  19:32:08  -6.81  -5.44  -622.841549    2      1      
iter:   8  19:35:05  -7.08  -5.60  -622.841513    1      1      
iter:   9  19:38:02  -7.30  -5.46  -622.841593    2      1      
iter:  10  19:40:59  -7.64  -5.53  -622.841551    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255862, -43.669836, -1.180816) |e|*Ang

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

Kinetic:       +222.593473
Potential:     -424.814609
External:        +0.000000
XC:            -432.324958
Entropy (-ST):   -1.354694
Local:          +12.381891
--------------------------
Free energy:   -623.518898
Extrapolated:  -622.841551

Fermi level: -5.98824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86809    0.05138
  0   316     -5.82175    0.03536
  0   317     -5.77962    0.02454
  0   318     -5.75376    0.01944

  1   315     -6.09449    0.33030
  1   316     -6.07077    0.30906
  1   317     -6.05200    0.29076
  1   318     -6.01243    0.24898



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82527
  1 Mo   -0.00000    0.01200   -3.10724
  2 Mo    0.00000   -0.00260    2.35006
  3 O     2.47795    0.00265   -0.42174
  4 O    -2.47795    0.00265   -0.42174
  5 O     0.00000   -0.01734    2.27981
  6 O     0.00000   -0.00132   -3.06294
  7 Mo    0.00000   -0.17861    0.14433
  8 Mo   -0.00000    0.00664   -0.49342
  9 O     2.60172    0.00974   -0.22026
 10 O    -2.60172    0.00974   -0.22026
 11 O    -0.00000    0.00510    2.29785
 12 O    -0.00000    0.07521   -0.30749
 13 Mo   -0.00000    0.13626    0.49034
 14 Mo    0.00000   -0.00368    0.02291
 15 O     0.06208   -0.02072   -0.03326
 16 O    -0.06208   -0.02072   -0.03326
 17 O     0.00000   -0.64360   -4.27890
 18 O     0.00000   -0.09088    0.15185
 19 Mo    0.00000   -0.17724    0.28104
 20 Mo   -0.00000    0.56838    7.07485
 21 O     1.42237   -1.22821   -1.28969
 22 O    -1.42237   -1.22821   -1.28969
 23 O     0.00000   -0.07116   -0.62845
 24 O     0.00000   -0.00168    0.81435
 25 Mo   -0.00000    0.01094   -3.11506
 26 Mo    0.00000   -0.00103    2.33728
 27 O     2.47920   -0.00050   -0.42078
 28 O    -2.47920   -0.00050   -0.42078
 29 O    -0.00000    0.02327    2.29020
 30 O     0.00000   -0.01077   -3.02446
 31 Mo   -0.00000    0.21075    0.15302
 32 Mo    0.00000   -0.02392   -0.40429
 33 O     2.63238   -0.01219   -0.22488
 34 O    -2.63238   -0.01219   -0.22488
 35 O    -0.00000    0.06602    2.32810
 36 O     0.00000   -0.07760   -0.20933
 37 Mo   -0.00000    0.15486    1.00989
 38 Mo   -0.00000    0.01520    0.21524
 39 O     0.06133   -0.01210   -0.08698
 40 O    -0.06133   -0.01210   -0.08698
 41 O    -0.00000    0.19308   -5.78833
 42 O    -0.00000    0.07405   -0.24131
 43 Mo   -0.00000    0.09861    0.30366
 44 Mo   -0.00000    0.06860    9.39150
 45 O     1.74156   -0.48653   -1.54000
 46 O    -1.74156   -0.48653   -1.54000
 47 O    -0.00000    0.35931   -0.42350
 48 O    -0.00000    0.00599    0.84067
 49 Mo    0.00000   -0.03408   -3.10205
 50 Mo    0.00000   -0.00075    2.33302
 51 O     2.46887    0.00084   -0.42245
 52 O    -2.46887    0.00084   -0.42245
 53 O    -0.00000    0.00211    2.26981
 54 O    -0.00000    0.01215   -3.03008
 55 Mo    0.00000   -0.00956    0.37806
 56 Mo   -0.00000    0.02825   -0.39491
 57 O     2.60183    0.00119   -0.24595
 58 O    -2.60183    0.00119   -0.24595
 59 O     0.00000   -0.06317    2.33806
 60 O     0.00000   -0.04491   -0.32904
 61 Mo    0.00000   -0.11953    0.50625
 62 Mo    0.00000   -0.03864    0.16161
 63 O     0.07186    0.01278   -0.06050
 64 O    -0.07186    0.01278   -0.06050
 65 O     0.00000   -0.14230    0.04449
 66 O    -0.00000    0.01451   -0.37656
 67 Mo    0.00000   -0.14365    0.88374
 68 Mo   -0.00000    0.09105    1.20053
 69 O     1.24929    1.68433   -1.19565
 70 O    -1.24929    1.68433   -1.19565
 71 O     0.00000   -0.25249   -0.47235
 72 N    -0.00000    0.06724   -0.15066
 73 N     0.00000   -0.08004   -0.06964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968382   24.165773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.061957   24.165445    ( 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  20:02:02  -5.09   +inf  -622.846790    2      1      
iter:   2  20:04:59  -4.68  -3.62  -622.843601    3      1      
iter:   3  20:07:56  -4.71  -2.86  -622.847714    3      1      
iter:   4  20:10:52  -5.62  -3.52  -622.842285    2      1      
iter:   5  20:13:49  -6.32  -4.22  -622.840937    2      1      
iter:   6  20:16:45  -6.74  -4.58  -622.841150    2      1      
iter:   7  20:19:42  -7.13  -4.97  -622.840852    2      1      
iter:   8  20:22:38  -6.85  -4.57  -622.841328    2      1      
iter:   9  20:25:34  -7.21  -5.12  -622.841285    2      1      
iter:  10  20:28:30  -7.51  -5.24  -622.841315    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255869, -43.670291, -1.181012) |e|*Ang

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

Kinetic:       +222.499977
Potential:     -424.740189
External:        +0.000000
XC:            -432.307124
Entropy (-ST):   -1.354668
Local:          +12.383355
--------------------------
Free energy:   -623.518649
Extrapolated:  -622.841315

Fermi level: -5.98873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86835    0.05129
  0   316     -5.82236    0.03539
  0   317     -5.78006    0.02453
  0   318     -5.75427    0.01944

  1   315     -6.09495    0.33027
  1   316     -6.07121    0.30900
  1   317     -6.05291    0.29117
  1   318     -6.01274    0.24877



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82538
  1 Mo   -0.00000    0.01200   -3.10808
  2 Mo    0.00000   -0.00260    2.34909
  3 O     2.47735    0.00265   -0.42203
  4 O    -2.47735    0.00265   -0.42203
  5 O     0.00000   -0.01731    2.27960
  6 O     0.00000   -0.00135   -3.06373
  7 Mo    0.00000   -0.17861    0.14381
  8 Mo   -0.00000    0.00654   -0.49393
  9 O     2.60194    0.00974   -0.22046
 10 O    -2.60194    0.00974   -0.22046
 11 O    -0.00000    0.00512    2.29820
 12 O    -0.00000    0.07533   -0.30709
 13 Mo   -0.00000    0.13668    0.49072
 14 Mo    0.00000   -0.00370    0.02340
 15 O     0.06225   -0.02069   -0.03304
 16 O    -0.06225   -0.02069   -0.03304
 17 O     0.00000   -0.64356   -4.27964
 18 O     0.00000   -0.09055    0.15205
 19 Mo    0.00000   -0.17745    0.28081
 20 Mo   -0.00000    0.57156    7.07091
 21 O     1.42322   -1.22880   -1.29009
 22 O    -1.42322   -1.22880   -1.29009
 23 O     0.00000   -0.07034   -0.62842
 24 O     0.00000   -0.00168    0.81448
 25 Mo   -0.00000    0.01093   -3.11588
 26 Mo    0.00000   -0.00103    2.33628
 27 O     2.47861   -0.00050   -0.42107
 28 O    -2.47861   -0.00050   -0.42107
 29 O    -0.00000    0.02326    2.28996
 30 O     0.00000   -0.01073   -3.02526
 31 Mo   -0.00000    0.21074    0.15253
 32 Mo    0.00000   -0.02380   -0.40478
 33 O     2.63253   -0.01218   -0.22506
 34 O    -2.63253   -0.01218   -0.22506
 35 O    -0.00000    0.06603    2.32853
 36 O     0.00000   -0.07749   -0.20917
 37 Mo   -0.00000    0.15396    1.00848
 38 Mo   -0.00000    0.01524    0.21478
 39 O     0.06156   -0.01205   -0.08659
 40 O    -0.06156   -0.01205   -0.08659
 41 O    -0.00000    0.19698   -5.77628
 42 O    -0.00000    0.07393   -0.24060
 43 Mo   -0.00000    0.09914    0.30552
 44 Mo   -0.00000    0.06043    9.40959
 45 O     1.73485   -0.48219   -1.53577
 46 O    -1.73485   -0.48219   -1.53577
 47 O    -0.00000    0.35810   -0.42357
 48 O    -0.00000    0.00599    0.84079
 49 Mo    0.00000   -0.03405   -3.10287
 50 Mo    0.00000   -0.00073    2.33205
 51 O     2.46827    0.00083   -0.42274
 52 O    -2.46827    0.00083   -0.42274
 53 O    -0.00000    0.00209    2.26965
 54 O    -0.00000    0.01217   -3.03088
 55 Mo    0.00000   -0.00958    0.37757
 56 Mo   -0.00000    0.02822   -0.39527
 57 O     2.60202    0.00119   -0.24614
 58 O    -2.60202    0.00119   -0.24614
 59 O     0.00000   -0.06316    2.33836
 60 O     0.00000   -0.04482   -0.32891
 61 Mo    0.00000   -0.11975    0.50558
 62 Mo    0.00000   -0.03874    0.16214
 63 O     0.07211    0.01269   -0.05988
 64 O    -0.07211    0.01269   -0.05988
 65 O     0.00000   -0.14214    0.04440
 66 O    -0.00000    0.01453   -0.37677
 67 Mo    0.00000   -0.14263    0.88446
 68 Mo   -0.00000    0.08838    1.20165
 69 O     1.25032    1.68231   -1.19550
 70 O    -1.25032    1.68231   -1.19550
 71 O     0.00000   -0.25300   -0.47253
 72 N    -0.00000    0.06754   -0.14270
 73 N     0.00000   -0.08652   -0.10940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968412   24.164431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062963   24.165739    ( 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  21:02:11  -4.92   +inf  -622.837926    2      1      
iter:   2  21:05:06  -3.61  -3.06  -623.218456    2      1      
iter:   3  21:08:04  -3.90  -2.36  -622.840863    3      1      
iter:   4  21:10:59  -4.57  -3.60  -622.841814    3      1      
iter:   5  21:13:57  -5.13  -4.38  -622.842818    2      1      
iter:   6  21:16:53  -5.35  -4.09  -622.841009    2      1      
iter:   7  21:19:50  -5.80  -4.61  -622.841231    2      1      
iter:   8  21:22:47  -6.16  -4.86  -622.841491    2      1      
iter:   9  21:25:43  -6.46  -4.94  -622.841549    2      1      
iter:  10  21:28:40  -6.55  -4.88  -622.841011    2      1      
iter:  11  21:31:38  -6.99  -4.63  -622.841445    2      1      
iter:  12  21:34:35  -7.31  -5.19  -622.841408    2      1      
iter:  13  21:37:31  -7.48  -5.31  -622.841342    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255882, -43.669935, -1.180963) |e|*Ang

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

Kinetic:       +222.607307
Potential:     -424.822370
External:        +0.000000
XC:            -432.326776
Entropy (-ST):   -1.354685
Local:          +12.377840
--------------------------
Free energy:   -623.518684
Extrapolated:  -622.841342

Fermi level: -5.98843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86832    0.05140
  0   316     -5.82201    0.03538
  0   317     -5.77980    0.02454
  0   318     -5.75394    0.01944

  1   315     -6.09471    0.33032
  1   316     -6.07080    0.30889
  1   317     -6.05240    0.29097
  1   318     -6.01266    0.24901



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82503
  1 Mo   -0.00000    0.01201   -3.10708
  2 Mo    0.00000   -0.00260    2.35023
  3 O     2.47812    0.00264   -0.42164
  4 O    -2.47812    0.00264   -0.42164
  5 O     0.00000   -0.01733    2.28003
  6 O     0.00000   -0.00136   -3.06260
  7 Mo    0.00000   -0.17855    0.14440
  8 Mo   -0.00000    0.00658   -0.49333
  9 O     2.60187    0.00976   -0.22026
 10 O    -2.60187    0.00976   -0.22026
 11 O    -0.00000    0.00513    2.29838
 12 O    -0.00000    0.07530   -0.30695
 13 Mo   -0.00000    0.13732    0.49193
 14 Mo    0.00000   -0.00359    0.02373
 15 O     0.06204   -0.02076   -0.03336
 16 O    -0.06204   -0.02076   -0.03336
 17 O     0.00000   -0.64388   -4.28872
 18 O     0.00000   -0.09048    0.15189
 19 Mo    0.00000   -0.17733    0.28023
 20 Mo   -0.00000    0.58025    7.04285
 21 O     1.42637   -1.23173   -1.29290
 22 O    -1.42637   -1.23173   -1.29290
 23 O     0.00000   -0.07045   -0.62882
 24 O     0.00000   -0.00168    0.81411
 25 Mo   -0.00000    0.01093   -3.11487
 26 Mo    0.00000   -0.00103    2.33741
 27 O     2.47938   -0.00049   -0.42067
 28 O    -2.47938   -0.00049   -0.42067
 29 O    -0.00000    0.02329    2.29045
 30 O     0.00000   -0.01078   -3.02411
 31 Mo   -0.00000    0.21074    0.15315
 32 Mo    0.00000   -0.02380   -0.40421
 33 O     2.63242   -0.01216   -0.22485
 34 O    -2.63242   -0.01216   -0.22485
 35 O    -0.00000    0.06605    2.32872
 36 O     0.00000   -0.07735   -0.20915
 37 Mo   -0.00000    0.15267    1.00960
 38 Mo   -0.00000    0.01519    0.21522
 39 O     0.06128   -0.01198   -0.08685
 40 O    -0.06128   -0.01198   -0.08685
 41 O    -0.00000    0.19882   -5.77289
 42 O    -0.00000    0.07378   -0.24063
 43 Mo   -0.00000    0.09949    0.30504
 44 Mo   -0.00000    0.06048    9.40846
 45 O     1.73448   -0.48003   -1.53695
 46 O    -1.73448   -0.48003   -1.53695
 47 O    -0.00000    0.35753   -0.42343
 48 O    -0.00000    0.00598    0.84044
 49 Mo    0.00000   -0.03408   -3.10187
 50 Mo    0.00000   -0.00073    2.33318
 51 O     2.46905    0.00083   -0.42236
 52 O    -2.46905    0.00083   -0.42236
 53 O    -0.00000    0.00208    2.27006
 54 O    -0.00000    0.01222   -3.02977
 55 Mo    0.00000   -0.00963    0.37816
 56 Mo   -0.00000    0.02819   -0.39466
 57 O     2.60199    0.00116   -0.24593
 58 O    -2.60199    0.00116   -0.24593
 59 O     0.00000   -0.06318    2.33855
 60 O     0.00000   -0.04483   -0.32923
 61 Mo    0.00000   -0.11963    0.50605
 62 Mo    0.00000   -0.03882    0.16290
 63 O     0.07168    0.01270   -0.06015
 64 O    -0.07168    0.01270   -0.06015
 65 O     0.00000   -0.14240    0.04461
 66 O    -0.00000    0.01466   -0.37728
 67 Mo    0.00000   -0.14197    0.88372
 68 Mo   -0.00000    0.08661    1.19985
 69 O     1.25216    1.68329   -1.19660
 70 O    -1.25216    1.68329   -1.19660
 71 O     0.00000   -0.25309   -0.47284
 72 N    -0.00000    0.06156   -0.09441
 73 N     0.00000   -0.09258   -0.11662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968565   24.159865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064664   24.165187    ( 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  21:49:07  -4.19   +inf  -622.837461    3      1      
iter:   2  21:52:03  -3.77  -3.13  -623.084322    3      1      
iter:   3  21:55:00  -3.92  -2.45  -622.842314    3      1      
iter:   4  21:57:56  -4.58  -2.95  -622.840642    3      1      
iter:   5  22:00:53  -5.21  -3.74  -622.845808    3      1      
iter:   6  22:03:50  -5.62  -3.68  -622.841925    2      1      
iter:   7  22:06:47  -5.96  -4.40  -622.841543    2      1      
iter:   8  22:09:43  -6.36  -4.51  -622.842525    2      1      
iter:   9  22:12:40  -6.19  -4.32  -622.841630    2      1      
iter:  10  22:15:36  -6.36  -4.68  -622.842101    2      1      
iter:  11  22:18:32  -6.70  -4.61  -622.841452    2      1      
iter:  12  22:21:28  -7.31  -4.61  -622.842055    2      1      
iter:  13  22:24:25  -7.33  -4.74  -622.841705    2      1      
iter:  14  22:27:21  -7.39  -5.00  -622.841662    2      1      
iter:  15  22:30:17  -7.77  -4.97  -622.841831    2      1      

Converged after 15 iterations.

Dipole moment: (-59.255884, -43.668419, -1.179937) |e|*Ang

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

Kinetic:       +223.113593
Potential:     -425.229165
External:        +0.000000
XC:            -432.418470
Entropy (-ST):   -1.353702
Local:          +12.369063
--------------------------
Free energy:   -623.518682
Extrapolated:  -622.841831

Fermi level: -5.98746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86726    0.05136
  0   316     -5.82108    0.03539
  0   317     -5.77874    0.02452
  0   318     -5.75292    0.01943

  1   315     -6.09368    0.33027
  1   316     -6.06986    0.30893
  1   317     -6.05121    0.29075
  1   318     -6.01160    0.24892



Forces in eV/Ang:
  0 O    -0.00000    0.00162    0.82526
  1 Mo   -0.00000    0.01204   -3.10718
  2 Mo    0.00000   -0.00260    2.34982
  3 O     2.47787    0.00263   -0.42179
  4 O    -2.47787    0.00263   -0.42179
  5 O     0.00000   -0.01736    2.27949
  6 O     0.00000   -0.00136   -3.06300
  7 Mo    0.00000   -0.17853    0.14410
  8 Mo   -0.00000    0.00660   -0.49288
  9 O     2.60176    0.00973   -0.22040
 10 O    -2.60176    0.00973   -0.22040
 11 O    -0.00000    0.00512    2.29790
 12 O    -0.00000    0.07574   -0.30813
 13 Mo   -0.00000    0.13880    0.49458
 14 Mo    0.00000   -0.00341    0.02371
 15 O     0.06211   -0.02098   -0.03405
 16 O    -0.06211   -0.02098   -0.03405
 17 O     0.00000   -0.64533   -4.32116
 18 O     0.00000   -0.09047    0.15231
 19 Mo    0.00000   -0.17730    0.28057
 20 Mo   -0.00000    0.61215    6.94578
 21 O     1.43661   -1.24152   -1.30088
 22 O    -1.43661   -1.24152   -1.30088
 23 O     0.00000   -0.07117   -0.62938
 24 O     0.00000   -0.00168    0.81430
 25 Mo   -0.00000    0.01096   -3.11496
 26 Mo    0.00000   -0.00104    2.33698
 27 O     2.47914   -0.00048   -0.42082
 28 O    -2.47914   -0.00048   -0.42082
 29 O    -0.00000    0.02332    2.29005
 30 O     0.00000   -0.01077   -3.02448
 31 Mo   -0.00000    0.21076    0.15289
 32 Mo    0.00000   -0.02367   -0.40392
 33 O     2.63236   -0.01212   -0.22496
 34 O    -2.63236   -0.01212   -0.22496
 35 O    -0.00000    0.06599    2.32838
 36 O     0.00000   -0.07745   -0.21037
 37 Mo   -0.00000    0.15004    1.01363
 38 Mo   -0.00000    0.01533    0.21459
 39 O     0.06117   -0.01190   -0.08755
 40 O    -0.06117   -0.01190   -0.08755
 41 O    -0.00000    0.20277   -5.78032
 42 O    -0.00000    0.07386   -0.24007
 43 Mo   -0.00000    0.10113    0.30467
 44 Mo   -0.00000    0.05890    9.40307
 45 O     1.73785   -0.47471   -1.53873
 46 O    -1.73785   -0.47471   -1.53873
 47 O    -0.00000    0.35681   -0.42344
 48 O    -0.00000    0.00599    0.84071
 49 Mo    0.00000   -0.03417   -3.10197
 50 Mo    0.00000   -0.00074    2.33274
 51 O     2.46882    0.00083   -0.42249
 52 O    -2.46882    0.00083   -0.42249
 53 O    -0.00000    0.00211    2.26952
 54 O    -0.00000    0.01222   -3.03018
 55 Mo    0.00000   -0.00965    0.37789
 56 Mo   -0.00000    0.02812   -0.39418
 57 O     2.60202    0.00114   -0.24606
 58 O    -2.60202    0.00114   -0.24606
 59 O     0.00000   -0.06316    2.33826
 60 O     0.00000   -0.04511   -0.33090
 61 Mo    0.00000   -0.11920    0.50707
 62 Mo    0.00000   -0.03922    0.16239
 63 O     0.07167    0.01289   -0.06033
 64 O    -0.07167    0.01289   -0.06033
 65 O     0.00000   -0.14356    0.04499
 66 O    -0.00000    0.01453   -0.37750
 67 Mo    0.00000   -0.14204    0.88253
 68 Mo   -0.00000    0.08105    1.19675
 69 O     1.25771    1.68692   -1.19892
 70 O    -1.25771    1.68692   -1.19892
 71 O     0.00000   -0.25283   -0.47309
 72 N    -0.00000    0.04367    0.05412
 73 N     0.00000   -0.10287   -0.09820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968522   24.161175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064406   24.164669    ( 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  22:57:37  -5.30   +inf  -622.841611    2      1      
iter:   2  23:00:32  -5.78  -4.07  -622.845864    2      1      
iter:   3  23:03:29  -5.70  -3.67  -622.839231    2      1      
iter:   4  23:06:26  -6.02  -3.72  -622.842046    2      1      
iter:   5  23:09:23  -6.47  -4.14  -622.841876    2      1      
iter:   6  23:12:18  -6.99  -4.95  -622.842080    2      1      
iter:   7  23:15:15  -7.23  -4.80  -622.841622    2      1      
iter:   8  23:18:11  -7.28  -4.74  -622.841748    2      1      
iter:   9  23:21:08  -7.37  -5.02  -622.841905    2      1      
iter:  10  23:24:05  -7.89  -5.34  -622.841916    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255890, -43.669087, -1.180128) |e|*Ang

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

Kinetic:       +223.006758
Potential:     -425.148644
External:        +0.000000
XC:            -432.403279
Entropy (-ST):   -1.353745
Local:          +12.380121
--------------------------
Free energy:   -623.518789
Extrapolated:  -622.841916

Fermi level: -5.98769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86744    0.05134
  0   316     -5.82131    0.03539
  0   317     -5.77898    0.02452
  0   318     -5.75314    0.01943

  1   315     -6.09391    0.33027
  1   316     -6.07014    0.30897
  1   317     -6.05146    0.29077
  1   318     -6.01179    0.24886



Forces in eV/Ang:
  0 O    -0.00000    0.00162    0.82540
  1 Mo   -0.00000    0.01203   -3.10750
  2 Mo    0.00000   -0.00259    2.34970
  3 O     2.47767    0.00263   -0.42189
  4 O    -2.47767    0.00263   -0.42189
  5 O     0.00000   -0.01736    2.27947
  6 O     0.00000   -0.00135   -3.06311
  7 Mo    0.00000   -0.17855    0.14398
  8 Mo   -0.00000    0.00661   -0.49307
  9 O     2.60174    0.00973   -0.22044
 10 O    -2.60174    0.00973   -0.22044
 11 O    -0.00000    0.00511    2.29798
 12 O    -0.00000    0.07562   -0.30802
 13 Mo   -0.00000    0.13827    0.49399
 14 Mo    0.00000   -0.00341    0.02351
 15 O     0.06232   -0.02097   -0.03370
 16 O    -0.06232   -0.02097   -0.03370
 17 O     0.00000   -0.64429   -4.31328
 18 O     0.00000   -0.09048    0.15231
 19 Mo    0.00000   -0.17675    0.28147
 20 Mo   -0.00000    0.60021    6.97803
 21 O     1.43055   -1.23675   -1.29452
 22 O    -1.43055   -1.23675   -1.29452
 23 O     0.00000   -0.07135   -0.62937
 24 O     0.00000   -0.00168    0.81444
 25 Mo   -0.00000    0.01096   -3.11529
 26 Mo    0.00000   -0.00104    2.33686
 27 O     2.47894   -0.00048   -0.42092
 28 O    -2.47894   -0.00048   -0.42092
 29 O    -0.00000    0.02330    2.29004
 30 O     0.00000   -0.01076   -3.02461
 31 Mo   -0.00000    0.21078    0.15275
 32 Mo    0.00000   -0.02367   -0.40409
 33 O     2.63236   -0.01213   -0.22503
 34 O    -2.63236   -0.01213   -0.22503
 35 O    -0.00000    0.06600    2.32838
 36 O     0.00000   -0.07774   -0.20997
 37 Mo   -0.00000    0.15111    1.01344
 38 Mo   -0.00000    0.01529    0.21482
 39 O     0.06132   -0.01191   -0.08721
 40 O    -0.06132   -0.01191   -0.08721
 41 O    -0.00000    0.20166   -5.78527
 42 O    -0.00000    0.07382   -0.24017
 43 Mo   -0.00000    0.10007    0.30498
 44 Mo   -0.00000    0.06190    9.40006
 45 O     1.73737   -0.47871   -1.53774
 46 O    -1.73737   -0.47871   -1.53774
 47 O    -0.00000    0.35708   -0.42346
 48 O    -0.00000    0.00599    0.84085
 49 Mo    0.00000   -0.03415   -3.10230
 50 Mo    0.00000   -0.00074    2.33262
 51 O     2.46861    0.00083   -0.42260
 52 O    -2.46861    0.00083   -0.42260
 53 O    -0.00000    0.00213    2.26952
 54 O    -0.00000    0.01220   -3.03030
 55 Mo    0.00000   -0.00964    0.37775
 56 Mo   -0.00000    0.02809   -0.39436
 57 O     2.60198    0.00115   -0.24612
 58 O    -2.60198    0.00115   -0.24612
 59 O     0.00000   -0.06317    2.33828
 60 O     0.00000   -0.04471   -0.33041
 61 Mo    0.00000   -0.11970    0.50768
 62 Mo    0.00000   -0.03917    0.16232
 63 O     0.07179    0.01287   -0.06017
 64 O    -0.07179    0.01287   -0.06017
 65 O     0.00000   -0.14309    0.04443
 66 O    -0.00000    0.01478   -0.37740
 67 Mo    0.00000   -0.14212    0.88266
 68 Mo   -0.00000    0.08311    1.19913
 69 O     1.25795    1.68776   -1.19916
 70 O    -1.25795    1.68776   -1.19916
 71 O     0.00000   -0.25277   -0.47298
 72 N    -0.00000    0.04927    0.01314
 73 N     0.00000   -0.10775   -0.08477

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968422   24.165568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063026   24.163519    ( 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  23:37:52  -4.27   +inf  -622.848868    3      1      
iter:   2  23:40:48  -4.50  -3.47  -622.842309    3      1      
iter:   3  23:43:44  -4.66  -2.91  -622.859314    3      1      
iter:   4  23:46:41  -4.94  -3.17  -622.839765    3      1      
iter:   5  23:49:37  -5.44  -3.57  -622.841875    3      1      
iter:   6  23:52:34  -5.97  -4.48  -622.842049    2      1      
iter:   7  23:55:31  -6.23  -4.40  -622.840841    2      1      
iter:   8  23:58:28  -6.64  -4.25  -622.841531    2      1      
iter:   9  00:01:26  -6.47  -4.57  -622.841416    2      1      
iter:  10  00:04:23  -6.50  -4.66  -622.841680    2      1      
iter:  11  00:07:19  -6.81  -4.86  -622.841577    2      1      
iter:  12  00:10:16  -7.19  -5.08  -622.841797    2      1      
iter:  13  00:13:12  -7.49  -4.83  -622.841524    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255888, -43.670383, -1.181107) |e|*Ang

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

Kinetic:       +222.662261
Potential:     -424.870462
External:        +0.000000
XC:            -432.342128
Entropy (-ST):   -1.354407
Local:          +12.386009
--------------------------
Free energy:   -623.518728
Extrapolated:  -622.841524

Fermi level: -5.98840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86838    0.05143
  0   316     -5.82191    0.03536
  0   317     -5.77980    0.02455
  0   318     -5.75382    0.01942

  1   315     -6.09469    0.33033
  1   316     -6.07086    0.30898
  1   317     -6.05206    0.29066
  1   318     -6.01270    0.24908



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82514
  1 Mo   -0.00000    0.01201   -3.10697
  2 Mo    0.00000   -0.00260    2.35053
  3 O     2.47828    0.00265   -0.42157
  4 O    -2.47828    0.00265   -0.42157
  5 O     0.00000   -0.01737    2.28000
  6 O     0.00000   -0.00135   -3.06254
  7 Mo    0.00000   -0.17857    0.14453
  8 Mo   -0.00000    0.00667   -0.49313
  9 O     2.60171    0.00976   -0.22012
 10 O    -2.60171    0.00976   -0.22012
 11 O    -0.00000    0.00510    2.29811
 12 O    -0.00000    0.07535   -0.30702
 13 Mo   -0.00000    0.13663    0.49100
 14 Mo    0.00000   -0.00358    0.02292
 15 O     0.06222   -0.02078   -0.03309
 16 O    -0.06222   -0.02078   -0.03309
 17 O     0.00000   -0.64291   -4.28380
 18 O     0.00000   -0.09057    0.15214
 19 Mo    0.00000   -0.17643    0.28190
 20 Mo   -0.00000    0.56516    7.07661
 21 O     1.42061   -1.22741   -1.28647
 22 O    -1.42061   -1.22741   -1.28647
 23 O     0.00000   -0.07108   -0.62862
 24 O     0.00000   -0.00169    0.81419
 25 Mo   -0.00000    0.01097   -3.11480
 26 Mo    0.00000   -0.00102    2.33773
 27 O     2.47954   -0.00050   -0.42061
 28 O    -2.47954   -0.00050   -0.42061
 29 O    -0.00000    0.02328    2.29049
 30 O     0.00000   -0.01075   -3.02406
 31 Mo   -0.00000    0.21076    0.15326
 32 Mo    0.00000   -0.02383   -0.40400
 33 O     2.63238   -0.01218   -0.22473
 34 O    -2.63238   -0.01218   -0.22473
 35 O    -0.00000    0.06602    2.32838
 36 O     0.00000   -0.07775   -0.20878
 37 Mo   -0.00000    0.15399    1.01120
 38 Mo   -0.00000    0.01505    0.21556
 39 O     0.06134   -0.01210   -0.08681
 40 O    -0.06134   -0.01210   -0.08681
 41 O    -0.00000    0.19842   -5.79495
 42 O    -0.00000    0.07380   -0.24111
 43 Mo   -0.00000    0.09794    0.30470
 44 Mo   -0.00000    0.06563    9.38352
 45 O     1.73851   -0.48757   -1.53797
 46 O    -1.73851   -0.48757   -1.53797
 47 O    -0.00000    0.35817   -0.42311
 48 O    -0.00000    0.00599    0.84055
 49 Mo    0.00000   -0.03411   -3.10182
 50 Mo    0.00000   -0.00074    2.33348
 51 O     2.46921    0.00083   -0.42228
 52 O    -2.46921    0.00083   -0.42228
 53 O    -0.00000    0.00215    2.27003
 54 O    -0.00000    0.01217   -3.02969
 55 Mo    0.00000   -0.00961    0.37824
 56 Mo   -0.00000    0.02811   -0.39446
 57 O     2.60188    0.00118   -0.24582
 58 O    -2.60188    0.00118   -0.24582
 59 O     0.00000   -0.06315    2.33828
 60 O     0.00000   -0.04442   -0.32909
 61 Mo    0.00000   -0.12033    0.50800
 62 Mo    0.00000   -0.03865    0.16235
 63 O     0.07175    0.01284   -0.06038
 64 O    -0.07175    0.01284   -0.06038
 65 O     0.00000   -0.14226    0.04392
 66 O    -0.00000    0.01506   -0.37736
 67 Mo    0.00000   -0.14211    0.88409
 68 Mo   -0.00000    0.08990    1.20291
 69 O     1.25629    1.68923   -1.19900
 70 O    -1.25629    1.68923   -1.19900
 71 O     0.00000   -0.25291   -0.47233
 72 N    -0.00000    0.06437   -0.14700
 73 N     0.00000   -0.10287   -0.04804

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968461   24.164006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063420   24.164082    ( 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  00:27:45  -5.10   +inf  -622.848892    3      1      
iter:   2  00:30:40  -4.39  -3.41  -622.862130    2      1      
iter:   3  00:33:36  -4.57  -2.71  -622.843818    3      1      
iter:   4  00:36:33  -5.09  -3.78  -622.842326    3      1      
iter:   5  00:39:31  -5.74  -4.22  -622.842104    2      1      
iter:   6  00:42:29  -6.26  -4.55  -622.841525    2      1      
iter:   7  00:45:26  -6.52  -4.74  -622.841924    2      1      
iter:   8  00:48:22  -6.79  -4.83  -622.841887    1      1      
iter:   9  00:51:19  -6.94  -4.97  -622.841917    2      1      
iter:  10  00:54:16  -7.35  -4.83  -622.841750    2      1      
iter:  11  00:57:11  -7.74  -5.39  -622.841672    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255874, -43.669679, -1.180820) |e|*Ang

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

Kinetic:       +222.782872
Potential:     -424.962182
External:        +0.000000
XC:            -432.361657
Entropy (-ST):   -1.354315
Local:          +12.376454
--------------------------
Free energy:   -623.518829
Extrapolated:  -622.841672

Fermi level: -5.98817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86813    0.05142
  0   316     -5.82174    0.03538
  0   317     -5.77956    0.02455
  0   318     -5.75362    0.01943

  1   315     -6.09451    0.33037
  1   316     -6.07062    0.30897
  1   317     -6.05183    0.29065
  1   318     -6.01242    0.24904



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82510
  1 Mo   -0.00000    0.01202   -3.10716
  2 Mo    0.00000   -0.00260    2.34999
  3 O     2.47810    0.00264   -0.42174
  4 O    -2.47810    0.00264   -0.42174
  5 O     0.00000   -0.01736    2.27987
  6 O     0.00000   -0.00135   -3.06312
  7 Mo    0.00000   -0.17855    0.14445
  8 Mo   -0.00000    0.00664   -0.49321
  9 O     2.60188    0.00975   -0.22021
 10 O    -2.60188    0.00975   -0.22021
 11 O    -0.00000    0.00511    2.29812
 12 O    -0.00000    0.07559   -0.30722
 13 Mo   -0.00000    0.13730    0.49227
 14 Mo    0.00000   -0.00363    0.02351
 15 O     0.06207   -0.02084   -0.03329
 16 O    -0.06207   -0.02084   -0.03329
 17 O     0.00000   -0.64399   -4.29183
 18 O     0.00000   -0.09059    0.15239
 19 Mo    0.00000   -0.17715    0.28029
 20 Mo   -0.00000    0.58140    7.03487
 21 O     1.42784   -1.23306   -1.29424
 22 O    -1.42784   -1.23306   -1.29424
 23 O     0.00000   -0.07085   -0.62859
 24 O     0.00000   -0.00168    0.81415
 25 Mo   -0.00000    0.01097   -3.11498
 26 Mo    0.00000   -0.00103    2.33717
 27 O     2.47937   -0.00049   -0.42078
 28 O    -2.47937   -0.00049   -0.42078
 29 O    -0.00000    0.02329    2.29037
 30 O     0.00000   -0.01076   -3.02463
 31 Mo   -0.00000    0.21076    0.15322
 32 Mo    0.00000   -0.02382   -0.40410
 33 O     2.63253   -0.01216   -0.22480
 34 O    -2.63253   -0.01216   -0.22480
 35 O    -0.00000    0.06601    2.32854
 36 O     0.00000   -0.07739   -0.20932
 37 Mo   -0.00000    0.15280    1.01221
 38 Mo   -0.00000    0.01516    0.21539
 39 O     0.06122   -0.01205   -0.08699
 40 O    -0.06122   -0.01205   -0.08699
 41 O    -0.00000    0.19977   -5.79042
 42 O    -0.00000    0.07388   -0.24079
 43 Mo   -0.00000    0.09964    0.30423
 44 Mo   -0.00000    0.06141    9.39215
 45 O     1.73762   -0.48188   -1.53816
 46 O    -1.73762   -0.48188   -1.53816
 47 O    -0.00000    0.35787   -0.42346
 48 O    -0.00000    0.00598    0.84053
 49 Mo    0.00000   -0.03413   -3.10200
 50 Mo    0.00000   -0.00074    2.33292
 51 O     2.46903    0.00083   -0.42245
 52 O    -2.46903    0.00083   -0.42245
 53 O    -0.00000    0.00213    2.26990
 54 O    -0.00000    0.01219   -3.03029
 55 Mo    0.00000   -0.00963    0.37824
 56 Mo   -0.00000    0.02816   -0.39451
 57 O     2.60207    0.00117   -0.24589
 58 O    -2.60207    0.00117   -0.24589
 59 O     0.00000   -0.06317    2.33839
 60 O     0.00000   -0.04496   -0.32968
 61 Mo    0.00000   -0.11992    0.50785
 62 Mo    0.00000   -0.03874    0.16266
 63 O     0.07168    0.01285   -0.06035
 64 O    -0.07168    0.01285   -0.06035
 65 O     0.00000   -0.14271    0.04507
 66 O    -0.00000    0.01479   -0.37734
 67 Mo    0.00000   -0.14228    0.88370
 68 Mo   -0.00000    0.08652    1.19958
 69 O     1.25531    1.68724   -1.19798
 70 O    -1.25531    1.68724   -1.19798
 71 O     0.00000   -0.25307   -0.47283
 72 N    -0.00000    0.06052   -0.07947
 73 N     0.00000   -0.09775   -0.06381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968518   24.163917    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063352   24.164223    ( 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  01:13:43  -5.54   +inf  -622.855350    3      1      
iter:   2  01:16:39  -4.04  -3.26  -622.929484    3      1      
iter:   3  01:19:35  -4.26  -2.48  -622.841339    3      1      
iter:   4  01:22:31  -4.96  -4.23  -622.842163    2      1      
iter:   5  01:25:27  -5.40  -4.65  -622.842401    2      1      
iter:   6  01:28:22  -5.86  -4.50  -622.841919    2      1      
iter:   7  01:31:18  -6.18  -5.06  -622.841773    2      1      
iter:   8  01:34:14  -6.49  -5.50  -622.841721    2      1      
iter:   9  01:36:58  -6.74  -5.53  -622.841811    2      1      
iter:  10  01:39:41  -7.06  -5.42  -622.841736    2      1      
iter:  11  01:42:37  -7.32  -5.76  -622.841737    2      1      
iter:  12  01:45:33  -7.59  -5.76  -622.841730    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255869, -43.669545, -1.180720) |e|*Ang

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

Kinetic:       +222.786833
Potential:     -424.969048
External:        +0.000000
XC:            -432.361654
Entropy (-ST):   -1.354213
Local:          +12.379245
--------------------------
Free energy:   -623.518837
Extrapolated:  -622.841730

Fermi level: -5.98813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86799    0.05138
  0   316     -5.82170    0.03537
  0   317     -5.77949    0.02454
  0   318     -5.75358    0.01943

  1   315     -6.09441    0.33032
  1   316     -6.07059    0.30898
  1   317     -6.05187    0.29074
  1   318     -6.01232    0.24897



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82525
  1 Mo   -0.00000    0.01201   -3.10727
  2 Mo    0.00000   -0.00260    2.35009
  3 O     2.47786    0.00264   -0.42176
  4 O    -2.47786    0.00264   -0.42176
  5 O     0.00000   -0.01735    2.27970
  6 O     0.00000   -0.00134   -3.06314
  7 Mo    0.00000   -0.17854    0.14406
  8 Mo   -0.00000    0.00662   -0.49337
  9 O     2.60175    0.00975   -0.22036
 10 O    -2.60175    0.00975   -0.22036
 11 O    -0.00000    0.00511    2.29784
 12 O    -0.00000    0.07547   -0.30763
 13 Mo   -0.00000    0.13729    0.49185
 14 Mo    0.00000   -0.00358    0.02320
 15 O     0.06215   -0.02083   -0.03343
 16 O    -0.06215   -0.02083   -0.03343
 17 O     0.00000   -0.64371   -4.29411
 18 O     0.00000   -0.09056    0.15223
 19 Mo    0.00000   -0.17698    0.28089
 20 Mo   -0.00000    0.58114    7.03411
 21 O     1.42634   -1.23224   -1.29232
 22 O    -1.42634   -1.23224   -1.29232
 23 O     0.00000   -0.07095   -0.62869
 24 O     0.00000   -0.00168    0.81430
 25 Mo   -0.00000    0.01096   -3.11509
 26 Mo    0.00000   -0.00102    2.33727
 27 O     2.47912   -0.00049   -0.42079
 28 O    -2.47912   -0.00049   -0.42079
 29 O    -0.00000    0.02328    2.29019
 30 O     0.00000   -0.01075   -3.02464
 31 Mo   -0.00000    0.21074    0.15281
 32 Mo    0.00000   -0.02377   -0.40429
 33 O     2.63238   -0.01217   -0.22495
 34 O    -2.63238   -0.01217   -0.22495
 35 O    -0.00000    0.06603    2.32817
 36 O     0.00000   -0.07753   -0.20963
 37 Mo   -0.00000    0.15283    1.01155
 38 Mo   -0.00000    0.01517    0.21514
 39 O     0.06129   -0.01203   -0.08708
 40 O    -0.06129   -0.01203   -0.08708
 41 O    -0.00000    0.19946   -5.78868
 42 O    -0.00000    0.07383   -0.24083
 43 Mo   -0.00000    0.09940    0.30455
 44 Mo   -0.00000    0.06260    9.39287
 45 O     1.73765   -0.48242   -1.53817
 46 O    -1.73765   -0.48242   -1.53817
 47 O    -0.00000    0.35775   -0.42330
 48 O    -0.00000    0.00599    0.84068
 49 Mo    0.00000   -0.03411   -3.10210
 50 Mo    0.00000   -0.00074    2.33302
 51 O     2.46879    0.00083   -0.42247
 52 O    -2.46879    0.00083   -0.42247
 53 O    -0.00000    0.00213    2.26974
 54 O    -0.00000    0.01218   -3.03029
 55 Mo    0.00000   -0.00964    0.37781
 56 Mo   -0.00000    0.02813   -0.39467
 57 O     2.60194    0.00117   -0.24603
 58 O    -2.60194    0.00117   -0.24603
 59 O     0.00000   -0.06318    2.33805
 60 O     0.00000   -0.04479   -0.32985
 61 Mo    0.00000   -0.11996    0.50730
 62 Mo    0.00000   -0.03878    0.16224
 63 O     0.07173    0.01282   -0.06039
 64 O    -0.07173    0.01282   -0.06039
 65 O     0.00000   -0.14268    0.04443
 66 O    -0.00000    0.01484   -0.37740
 67 Mo    0.00000   -0.14246    0.88345
 68 Mo   -0.00000    0.08672    1.20023
 69 O     1.25557    1.68733   -1.19817
 70 O    -1.25557    1.68733   -1.19817
 71 O     0.00000   -0.25282   -0.47267
 72 N    -0.00000    0.06056   -0.07828
 73 N     0.00000   -0.10087   -0.06766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.968667   24.163838    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063222   24.164607    ( 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  01:57:30  -6.09   +inf  -622.844996    2      1      
iter:   2  02:00:26  -5.06  -3.78  -622.837616    3      1      
iter:   3  02:03:22  -5.12  -3.03  -622.843642    3      1      
iter:   4  02:06:18  -5.96  -3.95  -622.842303    2      1      
iter:   5  02:09:15  -6.71  -4.46  -622.841611    2      1      
iter:   6  02:12:11  -7.03  -5.17  -622.841699    2      1      
iter:   7  02:15:08  -7.34  -5.66  -622.841657    2      1      
iter:   8  02:18:04  -7.52  -5.42  -622.841742    2      1      

Converged after 8 iterations.

Dipole moment: (-59.255881, -43.668974, -1.180624) |e|*Ang

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

Kinetic:       +222.760969
Potential:     -424.949195
External:        +0.000000
XC:            -432.356909
Entropy (-ST):   -1.354189
Local:          +12.380488
--------------------------
Free energy:   -623.518836
Extrapolated:  -622.841742

Fermi level: -5.98812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86791    0.05136
  0   316     -5.82170    0.03538
  0   317     -5.77944    0.02453
  0   318     -5.75359    0.01943

  1   315     -6.09433    0.33026
  1   316     -6.07057    0.30897
  1   317     -6.05197    0.29085
  1   318     -6.01225    0.24890



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82531
  1 Mo   -0.00000    0.01201   -3.10730
  2 Mo    0.00000   -0.00260    2.35007
  3 O     2.47782    0.00264   -0.42172
  4 O    -2.47782    0.00264   -0.42172
  5 O     0.00000   -0.01735    2.27963
  6 O     0.00000   -0.00134   -3.06315
  7 Mo    0.00000   -0.17855    0.14393
  8 Mo   -0.00000    0.00660   -0.49335
  9 O     2.60172    0.00975   -0.22048
 10 O    -2.60172    0.00975   -0.22048
 11 O    -0.00000    0.00512    2.29762
 12 O    -0.00000    0.07554   -0.30781
 13 Mo   -0.00000    0.13739    0.49167
 14 Mo    0.00000   -0.00360    0.02321
 15 O     0.06216   -0.02081   -0.03369
 16 O    -0.06216   -0.02081   -0.03369
 17 O     0.00000   -0.64368   -4.29514
 18 O     0.00000   -0.09060    0.15198
 19 Mo    0.00000   -0.17725    0.28080
 20 Mo   -0.00000    0.58158    7.03277
 21 O     1.42657   -1.23258   -1.29276
 22 O    -1.42657   -1.23258   -1.29276
 23 O     0.00000   -0.07099   -0.62879
 24 O     0.00000   -0.00168    0.81437
 25 Mo   -0.00000    0.01095   -3.11511
 26 Mo    0.00000   -0.00103    2.33725
 27 O     2.47908   -0.00049   -0.42075
 28 O    -2.47908   -0.00049   -0.42075
 29 O    -0.00000    0.02329    2.29009
 30 O     0.00000   -0.01076   -3.02467
 31 Mo   -0.00000    0.21075    0.15268
 32 Mo    0.00000   -0.02378   -0.40427
 33 O     2.63233   -0.01217   -0.22508
 34 O    -2.63233   -0.01217   -0.22508
 35 O    -0.00000    0.06602    2.32800
 36 O     0.00000   -0.07753   -0.20994
 37 Mo   -0.00000    0.15270    1.01097
 38 Mo   -0.00000    0.01519    0.21475
 39 O     0.06129   -0.01206   -0.08732
 40 O    -0.06129   -0.01206   -0.08732
 41 O    -0.00000    0.19923   -5.78504
 42 O    -0.00000    0.07385   -0.24078
 43 Mo   -0.00000    0.09947    0.30452
 44 Mo   -0.00000    0.06317    9.39505
 45 O     1.73743   -0.48148   -1.53817
 46 O    -1.73743   -0.48148   -1.53817
 47 O    -0.00000    0.35776   -0.42340
 48 O    -0.00000    0.00599    0.84074
 49 Mo    0.00000   -0.03410   -3.10211
 50 Mo    0.00000   -0.00074    2.33301
 51 O     2.46875    0.00083   -0.42243
 52 O    -2.46875    0.00083   -0.42243
 53 O    -0.00000    0.00211    2.26965
 54 O    -0.00000    0.01219   -3.03032
 55 Mo    0.00000   -0.00963    0.37769
 56 Mo   -0.00000    0.02816   -0.39468
 57 O     2.60188    0.00117   -0.24616
 58 O    -2.60188    0.00117   -0.24616
 59 O     0.00000   -0.06317    2.33791
 60 O     0.00000   -0.04487   -0.32999
 61 Mo    0.00000   -0.11998    0.50672
 62 Mo    0.00000   -0.03881    0.16206
 63 O     0.07179    0.01284   -0.06058
 64 O    -0.07179    0.01284   -0.06058
 65 O     0.00000   -0.14268    0.04445
 66 O    -0.00000    0.01484   -0.37735
 67 Mo    0.00000   -0.14236    0.88337
 68 Mo   -0.00000    0.08645    1.19996
 69 O     1.25472    1.68626   -1.19755
 70 O    -1.25472    1.68626   -1.19755
 71 O     0.00000   -0.25278   -0.47273
 72 N    -0.00000    0.06267   -0.07613
 73 N     0.00000   -0.09991   -0.07675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970529   24.162880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.061495   24.168475    ( 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  02:40:45  -4.38   +inf  -622.846559    3      1      
iter:   2  02:43:41  -4.74  -3.64  -622.836877    3      1      
iter:   3  02:46:37  -4.54  -3.07  -622.876128    3      1      
iter:   4  02:49:33  -4.91  -2.97  -622.843093    2      1      
iter:   5  02:52:29  -5.32  -3.77  -622.839889    3      1      
iter:   6  02:55:25  -6.20  -4.05  -622.841022    2      1      
iter:   7  02:58:21  -6.45  -4.65  -622.840507    2      1      
iter:   8  03:01:18  -6.35  -4.37  -622.841556    2      1      
iter:   9  03:04:14  -6.59  -4.49  -622.841351    2      1      
iter:  10  03:07:10  -6.99  -4.67  -622.841138    2      1      
iter:  11  03:10:06  -7.24  -4.76  -622.840882    2      1      
iter:  12  03:13:03  -7.44  -4.87  -622.841227    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255863, -43.662061, -1.180509) |e|*Ang

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

Kinetic:       +222.559740
Potential:     -424.789518
External:        +0.000000
XC:            -432.318502
Entropy (-ST):   -1.354704
Local:          +12.384406
--------------------------
Free energy:   -623.518579
Extrapolated:  -622.841227

Fermi level: -5.98819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86780    0.05128
  0   316     -5.82185    0.03540
  0   317     -5.77942    0.02451
  0   318     -5.75384    0.01946

  1   315     -6.09425    0.33013
  1   316     -6.07052    0.30886
  1   317     -6.05263    0.29144
  1   318     -6.01220    0.24877



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82534
  1 Mo   -0.00000    0.01200   -3.10737
  2 Mo    0.00000   -0.00259    2.34992
  3 O     2.47747    0.00263   -0.42174
  4 O    -2.47747    0.00263   -0.42174
  5 O     0.00000   -0.01723    2.27978
  6 O     0.00000   -0.00133   -3.06318
  7 Mo    0.00000   -0.17860    0.14396
  8 Mo   -0.00000    0.00645   -0.49335
  9 O     2.60167    0.00974   -0.22055
 10 O    -2.60167    0.00974   -0.22055
 11 O    -0.00000    0.00516    2.29801
 12 O    -0.00000    0.07513   -0.30764
 13 Mo   -0.00000    0.13817    0.49243
 14 Mo    0.00000   -0.00348    0.02371
 15 O     0.06219   -0.02074   -0.03391
 16 O    -0.06219   -0.02074   -0.03391
 17 O     0.00000   -0.64258   -4.30735
 18 O     0.00000   -0.09053    0.15127
 19 Mo    0.00000   -0.17849    0.28210
 20 Mo   -0.00000    0.59269    7.00530
 21 O     1.42553   -1.23539   -1.29307
 22 O    -1.42553   -1.23539   -1.29307
 23 O     0.00000   -0.07159   -0.62931
 24 O     0.00000   -0.00169    0.81451
 25 Mo   -0.00000    0.01080   -3.11512
 26 Mo    0.00000   -0.00104    2.33704
 27 O     2.47872   -0.00049   -0.42078
 28 O    -2.47872   -0.00049   -0.42078
 29 O    -0.00000    0.02328    2.29000
 30 O     0.00000   -0.01078   -3.02460
 31 Mo   -0.00000    0.21074    0.15271
 32 Mo    0.00000   -0.02377   -0.40421
 33 O     2.63211   -0.01215   -0.22515
 34 O    -2.63211   -0.01215   -0.22515
 35 O    -0.00000    0.06601    2.32831
 36 O     0.00000   -0.07735   -0.21072
 37 Mo   -0.00000    0.15065    1.00783
 38 Mo   -0.00000    0.01529    0.21376
 39 O     0.06143   -0.01174   -0.08699
 40 O    -0.06143   -0.01174   -0.08699
 41 O    -0.00000    0.19624   -5.74785
 42 O    -0.00000    0.07382   -0.24039
 43 Mo   -0.00000    0.10200    0.30573
 44 Mo   -0.00000    0.06852    9.44843
 45 O     1.73410   -0.46960   -1.53743
 46 O    -1.73410   -0.46960   -1.53743
 47 O    -0.00000    0.35744   -0.42344
 48 O    -0.00000    0.00599    0.84077
 49 Mo    0.00000   -0.03394   -3.10208
 50 Mo    0.00000   -0.00074    2.33282
 51 O     2.46838    0.00084   -0.42246
 52 O    -2.46838    0.00084   -0.42246
 53 O     0.00000    0.00199    2.26980
 54 O    -0.00000    0.01222   -3.03029
 55 Mo    0.00000   -0.00959    0.37781
 56 Mo   -0.00000    0.02835   -0.39481
 57 O     2.60168    0.00116   -0.24623
 58 O    -2.60168    0.00116   -0.24623
 59 O     0.00000   -0.06320    2.33820
 60 O     0.00000   -0.04506   -0.32934
 61 Mo    0.00000   -0.11895    0.50290
 62 Mo    0.00000   -0.03909    0.16161
 63 O     0.07206    0.01255   -0.05986
 64 O    -0.07206    0.01255   -0.05986
 65 O     0.00000   -0.14277    0.04533
 66 O    -0.00000    0.01442   -0.37637
 67 Mo    0.00000   -0.14322    0.88375
 68 Mo   -0.00000    0.08194    1.19610
 69 O     1.24334    1.67343   -1.19094
 70 O    -1.24334    1.67343   -1.19094
 71 O     0.00000   -0.25200   -0.47245
 72 N    -0.00000    0.05885   -0.03099
 73 N     0.00000   -0.07619   -0.23407

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.969060   24.163440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063019   24.165215    ( 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  03:48:43  -4.27   +inf  -622.852738    3      1      
iter:   2  03:51:40  -3.03  -2.75  -624.156930    3      1      
iter:   3  03:54:35  -3.24  -2.06  -622.845985    3      1      
iter:   4  03:57:31  -4.15  -2.90  -622.848015    3      1      
iter:   5  04:00:28  -4.81  -3.41  -622.847176    3      1      
iter:   6  04:03:25  -4.99  -3.67  -622.843217    2      1      
iter:   7  04:06:21  -5.22  -4.15  -622.842093    2      1      
iter:   8  04:09:18  -5.49  -4.46  -622.841829    2      1      
iter:   9  04:12:14  -5.82  -4.64  -622.841293    2      1      
iter:  10  04:15:09  -6.21  -4.52  -622.842240    2      1      
iter:  11  04:18:06  -6.41  -4.40  -622.842018    2      1      
iter:  12  04:21:02  -6.62  -4.64  -622.841745    2      1      
iter:  13  04:23:58  -6.82  -4.88  -622.841513    2      1      
iter:  14  04:26:54  -7.04  -4.92  -622.841550    2      1      
iter:  15  04:29:49  -7.40  -5.05  -622.841578    2      1      
iter:  16  04:32:45  -7.73  -5.14  -622.841668    2      1      

Converged after 16 iterations.

Dipole moment: (-59.255920, -43.667419, -1.180609) |e|*Ang

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

Kinetic:       +222.754185
Potential:     -424.940940
External:        +0.000000
XC:            -432.355088
Entropy (-ST):   -1.354365
Local:          +12.377357
--------------------------
Free energy:   -623.518851
Extrapolated:  -622.841668

Fermi level: -5.98818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86805    0.05139
  0   316     -5.82178    0.03538
  0   317     -5.77952    0.02453
  0   318     -5.75368    0.01944

  1   315     -6.09440    0.33027
  1   316     -6.07060    0.30894
  1   317     -6.05204    0.29085
  1   318     -6.01237    0.24897



Forces in eV/Ang:
  0 O    -0.00000    0.00162    0.82490
  1 Mo   -0.00000    0.01202   -3.10722
  2 Mo    0.00000   -0.00260    2.34997
  3 O     2.47790    0.00264   -0.42167
  4 O    -2.47790    0.00264   -0.42167
  5 O     0.00000   -0.01736    2.27973
  6 O     0.00000   -0.00136   -3.06291
  7 Mo    0.00000   -0.17855    0.14404
  8 Mo   -0.00000    0.00665   -0.49345
  9 O     2.60183    0.00974   -0.22042
 10 O    -2.60183    0.00974   -0.22042
 11 O    -0.00000    0.00508    2.29796
 12 O    -0.00000    0.07540   -0.30760
 13 Mo   -0.00000    0.13765    0.49239
 14 Mo    0.00000   -0.00359    0.02334
 15 O     0.06208   -0.02075   -0.03358
 16 O    -0.06208   -0.02075   -0.03358
 17 O     0.00000   -0.64367   -4.29942
 18 O     0.00000   -0.09056    0.15183
 19 Mo    0.00000   -0.17711    0.28114
 20 Mo   -0.00000    0.58426    7.02691
 21 O     1.42628   -1.23327   -1.29252
 22 O    -1.42628   -1.23327   -1.29252
 23 O     0.00000   -0.07102   -0.62895
 24 O     0.00000   -0.00168    0.81398
 25 Mo   -0.00000    0.01094   -3.11503
 26 Mo    0.00000   -0.00104    2.33712
 27 O     2.47916   -0.00049   -0.42070
 28 O    -2.47916   -0.00049   -0.42070
 29 O    -0.00000    0.02332    2.29022
 30 O     0.00000   -0.01081   -3.02449
 31 Mo   -0.00000    0.21073    0.15276
 32 Mo    0.00000   -0.02381   -0.40429
 33 O     2.63241   -0.01215   -0.22500
 34 O    -2.63241   -0.01215   -0.22500
 35 O    -0.00000    0.06602    2.32833
 36 O     0.00000   -0.07745   -0.20985
 37 Mo   -0.00000    0.15204    1.01120
 38 Mo   -0.00000    0.01542    0.21488
 39 O     0.06127   -0.01214   -0.08721
 40 O    -0.06127   -0.01214   -0.08721
 41 O    -0.00000    0.19878   -5.77766
 42 O    -0.00000    0.07415   -0.24054
 43 Mo   -0.00000    0.09955    0.30435
 44 Mo   -0.00000    0.06261    9.39218
 45 O     1.73868   -0.48114   -1.53880
 46 O    -1.73868   -0.48114   -1.53880
 47 O    -0.00000    0.35782   -0.42333
 48 O    -0.00000    0.00599    0.84034
 49 Mo    0.00000   -0.03410   -3.10201
 50 Mo    0.00000   -0.00073    2.33291
 51 O     2.46883    0.00083   -0.42238
 52 O    -2.46883    0.00083   -0.42238
 53 O    -0.00000    0.00210    2.26975
 54 O    -0.00000    0.01225   -3.03014
 55 Mo    0.00000   -0.00960    0.37779
 56 Mo   -0.00000    0.02815   -0.39487
 57 O     2.60197    0.00117   -0.24611
 58 O    -2.60197    0.00117   -0.24611
 59 O     0.00000   -0.06312    2.33827
 60 O     0.00000   -0.04485   -0.33000
 61 Mo    0.00000   -0.11963    0.50643
 62 Mo    0.00000   -0.03906    0.16218
 63 O     0.07176    0.01288   -0.06043
 64 O    -0.07176    0.01288   -0.06043
 65 O     0.00000   -0.14272    0.04471
 66 O    -0.00000    0.01457   -0.37709
 67 Mo    0.00000   -0.14199    0.88320
 68 Mo   -0.00000    0.08680    1.19810
 69 O     1.25487    1.68634   -1.19787
 70 O    -1.25487    1.68634   -1.19787
 71 O     0.00000   -0.25302   -0.47280
 72 N    -0.00000    0.06175   -0.06334
 73 N     0.00000   -0.09988   -0.08872

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.969151   24.163159    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063095   24.165341    ( 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  04:56:39  -6.43   +inf  -622.840942    2      1      
iter:   2  04:59:34  -6.07  -4.31  -622.846382    3      1      
iter:   3  05:02:30  -6.12  -3.63  -622.840871    2      1      
iter:   4  05:05:27  -6.71  -4.21  -622.841764    2      1      
iter:   5  05:08:23  -7.38  -4.91  -622.841732    2      1      
iter:   6  05:11:20  -7.82  -5.39  -622.841679    2      1      

Converged after 6 iterations.

Dipole moment: (-59.255853, -43.667031, -1.180661) |e|*Ang

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

Kinetic:       +222.780110
Potential:     -424.963202
External:        +0.000000
XC:            -432.359324
Entropy (-ST):   -1.354345
Local:          +12.377910
--------------------------
Free energy:   -623.518852
Extrapolated:  -622.841679

Fermi level: -5.98805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86789    0.05138
  0   316     -5.82165    0.03539
  0   317     -5.77939    0.02454
  0   318     -5.75354    0.01944

  1   315     -6.09432    0.33032
  1   316     -6.07046    0.30894
  1   317     -6.05189    0.29085
  1   318     -6.01224    0.24897



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82536
  1 Mo   -0.00000    0.01202   -3.10731
  2 Mo    0.00000   -0.00259    2.35020
  3 O     2.47794    0.00264   -0.42182
  4 O    -2.47794    0.00264   -0.42182
  5 O     0.00000   -0.01733    2.27959
  6 O     0.00000   -0.00135   -3.06298
  7 Mo    0.00000   -0.17857    0.14432
  8 Mo   -0.00000    0.00658   -0.49311
  9 O     2.60182    0.00974   -0.22022
 10 O    -2.60182    0.00974   -0.22022
 11 O    -0.00000    0.00513    2.29845
 12 O    -0.00000    0.07546   -0.30709
 13 Mo   -0.00000    0.13743    0.49282
 14 Mo    0.00000   -0.00352    0.02377
 15 O     0.06217   -0.02090   -0.03318
 16 O    -0.06217   -0.02090   -0.03318
 17 O     0.00000   -0.64349   -4.30123
 18 O     0.00000   -0.09062    0.15221
 19 Mo    0.00000   -0.17734    0.28119
 20 Mo   -0.00000    0.58676    7.02259
 21 O     1.42720   -1.23412   -1.29335
 22 O    -1.42720   -1.23412   -1.29335
 23 O     0.00000   -0.07126   -0.62919
 24 O     0.00000   -0.00168    0.81444
 25 Mo   -0.00000    0.01092   -3.11511
 26 Mo    0.00000   -0.00102    2.33738
 27 O     2.47920   -0.00049   -0.42085
 28 O    -2.47920   -0.00049   -0.42085
 29 O    -0.00000    0.02329    2.29003
 30 O     0.00000   -0.01075   -3.02444
 31 Mo   -0.00000    0.21076    0.15308
 32 Mo    0.00000   -0.02379   -0.40402
 33 O     2.63243   -0.01216   -0.22485
 34 O    -2.63243   -0.01216   -0.22485
 35 O    -0.00000    0.06598    2.32871
 36 O     0.00000   -0.07755   -0.20948
 37 Mo   -0.00000    0.15214    1.01166
 38 Mo   -0.00000    0.01502    0.21526
 39 O     0.06130   -0.01189   -0.08667
 40 O    -0.06130   -0.01189   -0.08667
 41 O    -0.00000    0.19926   -5.77838
 42 O    -0.00000    0.07384   -0.24035
 43 Mo   -0.00000    0.10052    0.30469
 44 Mo   -0.00000    0.06282    9.40694
 45 O     1.73650   -0.47813   -1.53760
 46 O    -1.73650   -0.47813   -1.53760
 47 O    -0.00000    0.35770   -0.42365
 48 O    -0.00000    0.00598    0.84079
 49 Mo    0.00000   -0.03408   -3.10211
 50 Mo    0.00000   -0.00075    2.33313
 51 O     2.46886    0.00083   -0.42253
 52 O    -2.46886    0.00083   -0.42253
 53 O    -0.00000    0.00209    2.26961
 54 O    -0.00000    0.01219   -3.03012
 55 Mo    0.00000   -0.00961    0.37803
 56 Mo   -0.00000    0.02821   -0.39446
 57 O     2.60196    0.00117   -0.24592
 58 O    -2.60196    0.00117   -0.24592
 59 O     0.00000   -0.06315    2.33857
 60 O     0.00000   -0.04483   -0.32929
 61 Mo    0.00000   -0.11957    0.50684
 62 Mo    0.00000   -0.03873    0.16267
 63 O     0.07186    0.01279   -0.05981
 64 O    -0.07186    0.01279   -0.05981
 65 O     0.00000   -0.14275    0.04517
 66 O    -0.00000    0.01478   -0.37693
 67 Mo    0.00000   -0.14265    0.88332
 68 Mo   -0.00000    0.08541    1.19916
 69 O     1.25266    1.68378   -1.19625
 70 O    -1.25266    1.68378   -1.19625
 71 O     0.00000   -0.25281   -0.47287
 72 N    -0.00000    0.05773   -0.05717
 73 N     0.00000   -0.09195   -0.10662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970071   24.161805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063455   24.165939    ( 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  05:44:39  -5.17   +inf  -622.840390    3      1      
iter:   2  05:47:34  -5.41  -3.99  -622.852017    3      1      
iter:   3  05:50:29  -5.46  -3.35  -622.839410    3      1      
iter:   4  05:53:25  -5.79  -3.76  -622.842724    2      1      
iter:   5  05:56:21  -6.37  -4.02  -622.841944    2      1      
iter:   6  05:59:17  -6.86  -4.69  -622.841546    2      1      
iter:   7  06:02:13  -7.34  -4.84  -622.841902    2      1      
iter:   8  06:05:08  -7.39  -4.84  -622.841933    2      1      
iter:   9  06:08:04  -7.26  -4.84  -622.841669    2      1      
iter:  10  06:10:59  -7.70  -5.26  -622.841672    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255877, -43.663588, -1.180518) |e|*Ang

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

Kinetic:       +222.874973
Potential:     -425.037621
External:        +0.000000
XC:            -432.377757
Entropy (-ST):   -1.354328
Local:          +12.375897
--------------------------
Free energy:   -623.518836
Extrapolated:  -622.841672

Fermi level: -5.98788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86784    0.05142
  0   316     -5.82152    0.03539
  0   317     -5.77923    0.02454
  0   318     -5.75340    0.01944

  1   315     -6.09418    0.33033
  1   316     -6.07025    0.30889
  1   317     -6.05166    0.29077
  1   318     -6.01215    0.24906



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82502
  1 Mo   -0.00000    0.01203   -3.10687
  2 Mo    0.00000   -0.00259    2.35047
  3 O     2.47822    0.00263   -0.42153
  4 O    -2.47822    0.00263   -0.42153
  5 O     0.00000   -0.01733    2.28008
  6 O     0.00000   -0.00135   -3.06260
  7 Mo    0.00000   -0.17855    0.14455
  8 Mo   -0.00000    0.00661   -0.49273
  9 O     2.60182    0.00974   -0.22013
 10 O    -2.60182    0.00974   -0.22013
 11 O    -0.00000    0.00512    2.29813
 12 O    -0.00000    0.07548   -0.30745
 13 Mo   -0.00000    0.13834    0.49391
 14 Mo    0.00000   -0.00349    0.02401
 15 O     0.06205   -0.02092   -0.03371
 16 O    -0.06205   -0.02092   -0.03371
 17 O     0.00000   -0.64302   -4.31371
 18 O     0.00000   -0.09057    0.15193
 19 Mo    0.00000   -0.17752    0.28156
 20 Mo   -0.00000    0.59633    6.98619
 21 O     1.42920   -1.23797   -1.29536
 22 O    -1.42920   -1.23797   -1.29536
 23 O     0.00000   -0.07164   -0.62943
 24 O     0.00000   -0.00168    0.81411
 25 Mo   -0.00000    0.01089   -3.11467
 26 Mo    0.00000   -0.00103    2.33760
 27 O     2.47948   -0.00048   -0.42057
 28 O    -2.47948   -0.00048   -0.42057
 29 O    -0.00000    0.02332    2.29048
 30 O     0.00000   -0.01078   -3.02406
 31 Mo   -0.00000    0.21074    0.15333
 32 Mo    0.00000   -0.02379   -0.40357
 33 O     2.63239   -0.01215   -0.22472
 34 O    -2.63239   -0.01215   -0.22472
 35 O    -0.00000    0.06600    2.32848
 36 O     0.00000   -0.07728   -0.21020
 37 Mo   -0.00000    0.15031    1.01260
 38 Mo   -0.00000    0.01515    0.21504
 39 O     0.06116   -0.01188   -0.08717
 40 O    -0.06116   -0.01188   -0.08717
 41 O    -0.00000    0.20006   -5.77212
 42 O    -0.00000    0.07380   -0.24059
 43 Mo   -0.00000    0.10168    0.30447
 44 Mo   -0.00000    0.06208    9.41266
 45 O     1.73740   -0.47364   -1.53845
 46 O    -1.73740   -0.47364   -1.53845
 47 O    -0.00000    0.35725   -0.42337
 48 O    -0.00000    0.00598    0.84046
 49 Mo    0.00000   -0.03407   -3.10166
 50 Mo    0.00000   -0.00074    2.33337
 51 O     2.46915    0.00083   -0.42225
 52 O    -2.46915    0.00083   -0.42225
 53 O    -0.00000    0.00206    2.27007
 54 O    -0.00000    0.01223   -3.02973
 55 Mo    0.00000   -0.00961    0.37835
 56 Mo   -0.00000    0.02821   -0.39408
 57 O     2.60197    0.00116   -0.24579
 58 O    -2.60197    0.00116   -0.24579
 59 O     0.00000   -0.06316    2.33840
 60 O     0.00000   -0.04505   -0.32992
 61 Mo    0.00000   -0.11912    0.50622
 62 Mo    0.00000   -0.03894    0.16261
 63 O     0.07169    0.01284   -0.06020
 64 O    -0.07169    0.01284   -0.06020
 65 O     0.00000   -0.14318    0.04583
 66 O    -0.00000    0.01478   -0.37721
 67 Mo    0.00000   -0.14250    0.88327
 68 Mo   -0.00000    0.08251    1.19517
 69 O     1.25246    1.68278   -1.19604
 70 O    -1.25246    1.68278   -1.19604
 71 O     0.00000   -0.25256   -0.47276
 72 N    -0.00000    0.05770   -0.00143
 73 N     0.00000   -0.09449   -0.12425

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973110   24.158863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064080   24.167795    ( 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  06:43:17  -4.36   +inf  -622.844792    3      1      
iter:   2  06:46:07  -4.76  -3.51  -622.838704    3      1      
iter:   3  06:48:56  -4.83  -3.06  -622.853573    2      1      
iter:   4  06:51:46  -5.16  -3.29  -622.841920    3      1      
iter:   5  06:54:35  -5.59  -3.75  -622.841128    3      1      
iter:   6  06:57:26  -6.12  -4.47  -622.841306    2      1      
iter:   7  07:00:15  -6.31  -4.55  -622.842307    2      1      
iter:   8  07:03:05  -6.40  -4.26  -622.841662    2      1      
iter:   9  07:05:54  -6.66  -4.69  -622.841406    2      1      
iter:  10  07:08:44  -7.21  -4.94  -622.841501    2      1      
iter:  11  07:11:34  -7.33  -4.94  -622.841381    2      1      
iter:  12  07:14:24  -7.37  -5.14  -622.841474    2      1      
iter:  13  07:17:13  -7.74  -5.16  -622.841185    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255881, -43.652331, -1.180513) |e|*Ang

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

Kinetic:       +223.084320
Potential:     -425.208610
External:        +0.000000
XC:            -432.413904
Entropy (-ST):   -1.354633
Local:          +12.374325
--------------------------
Free energy:   -623.518501
Extrapolated:  -622.841185

Fermi level: -5.98747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86782    0.05158
  0   316     -5.82119    0.03542
  0   317     -5.77889    0.02455
  0   318     -5.75304    0.01945

  1   315     -6.09393    0.33047
  1   316     -6.06970    0.30876
  1   317     -6.05099    0.29051
  1   318     -6.01211    0.24946



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82464
  1 Mo   -0.00000    0.01207   -3.10600
  2 Mo    0.00000   -0.00258    2.35158
  3 O     2.47918    0.00261   -0.42120
  4 O    -2.47918    0.00261   -0.42120
  5 O     0.00000   -0.01730    2.28051
  6 O     0.00000   -0.00133   -3.06184
  7 Mo    0.00000   -0.17851    0.14523
  8 Mo   -0.00000    0.00667   -0.49166
  9 O     2.60182    0.00970   -0.21987
 10 O    -2.60182    0.00970   -0.21987
 11 O    -0.00000    0.00509    2.29815
 12 O    -0.00000    0.07537   -0.30734
 13 Mo   -0.00000    0.13927    0.49606
 14 Mo    0.00000   -0.00322    0.02456
 15 O     0.06191   -0.02110   -0.03423
 16 O    -0.06191   -0.02110   -0.03423
 17 O     0.00000   -0.64056   -4.34514
 18 O     0.00000   -0.09062    0.15201
 19 Mo    0.00000   -0.17720    0.28356
 20 Mo   -0.00000    0.61779    6.91633
 21 O     1.43000   -1.24490   -1.29602
 22 O    -1.43000   -1.24490   -1.29602
 23 O     0.00000   -0.07326   -0.63085
 24 O     0.00000   -0.00170    0.81380
 25 Mo   -0.00000    0.01077   -3.11381
 26 Mo    0.00000   -0.00103    2.33864
 27 O     2.48044   -0.00047   -0.42024
 28 O    -2.48044   -0.00047   -0.42024
 29 O    -0.00000    0.02338    2.29081
 30 O     0.00000   -0.01082   -3.02321
 31 Mo   -0.00000    0.21068    0.15403
 32 Mo    0.00000   -0.02387   -0.40230
 33 O     2.63232   -0.01212   -0.22444
 34 O    -2.63232   -0.01212   -0.22444
 35 O    -0.00000    0.06602    2.32832
 36 O     0.00000   -0.07721   -0.21105
 37 Mo   -0.00000    0.14704    1.01487
 38 Mo   -0.00000    0.01527    0.21550
 39 O     0.06093   -0.01161   -0.08741
 40 O    -0.06093   -0.01161   -0.08741
 41 O    -0.00000    0.20160   -5.75491
 42 O    -0.00000    0.07380   -0.24096
 43 Mo   -0.00000    0.10476    0.30390
 44 Mo   -0.00000    0.06170    9.43609
 45 O     1.73765   -0.46169   -1.53809
 46 O    -1.73765   -0.46169   -1.53809
 47 O    -0.00000    0.35629   -0.42349
 48 O    -0.00000    0.00597    0.84011
 49 Mo    0.00000   -0.03400   -3.10075
 50 Mo    0.00000   -0.00075    2.33441
 51 O     2.47011    0.00083   -0.42192
 52 O    -2.47011    0.00083   -0.42192
 53 O     0.00000    0.00200    2.27043
 54 O    -0.00000    0.01227   -3.02889
 55 Mo    0.00000   -0.00957    0.37907
 56 Mo   -0.00000    0.02830   -0.39301
 57 O     2.60193    0.00116   -0.24553
 58 O    -2.60193    0.00116   -0.24553
 59 O     0.00000   -0.06320    2.33835
 60 O     0.00000   -0.04490   -0.33011
 61 Mo    0.00000   -0.11820    0.50559
 62 Mo    0.00000   -0.03938    0.16310
 63 O     0.07139    0.01289   -0.06007
 64 O    -0.07139    0.01289   -0.06007
 65 O     0.00000   -0.14403    0.04766
 66 O    -0.00000    0.01491   -0.37725
 67 Mo    0.00000   -0.14272    0.88229
 68 Mo   -0.00000    0.07500    1.18616
 69 O     1.24981    1.67822   -1.19366
 70 O    -1.24981    1.67822   -1.19366
 71 O     0.00000   -0.25180   -0.47309
 72 N    -0.00000    0.04574    0.10436
 73 N     0.00000   -0.09682   -0.19617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970771   24.161547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063489   24.166015    ( 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  08:03:26  -4.14   +inf  -622.951408    3      1      
iter:   2  08:06:16  -2.83  -2.66  -625.091298    3      1      
iter:   3  08:09:06  -3.38  -1.85  -622.858882    3      1      
iter:   4  08:11:56  -3.51  -2.76  -622.847555    2      1      
iter:   5  08:14:46  -4.06  -3.59  -622.846088    2      1      
iter:   6  08:17:36  -4.53  -3.71  -622.843179    3      1      
iter:   7  08:20:26  -4.92  -4.11  -622.842412    2      1      
iter:   8  08:23:08  -5.17  -4.36  -622.842278    2      1      
iter:   9  08:25:57  -5.60  -4.47  -622.841346    2      1      
iter:  10  08:28:47  -5.86  -4.40  -622.841676    2      1      
iter:  11  08:31:37  -6.08  -4.63  -622.841823    2      1      
iter:  12  08:34:26  -6.32  -4.80  -622.841801    2      1      
iter:  13  08:37:16  -6.66  -4.84  -622.841571    2      1      
iter:  14  08:40:06  -6.82  -4.80  -622.841956    2      1      
iter:  15  08:42:56  -7.10  -4.82  -622.841635    2      1      
iter:  16  08:45:45  -7.38  -5.03  -622.841692    2      1      
iter:  17  08:48:35  -7.61  -5.18  -622.841749    2      1      

Converged after 17 iterations.

Dipole moment: (-59.255904, -43.661010, -1.180433) |e|*Ang

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

Kinetic:       +222.879406
Potential:     -425.040521
External:        +0.000000
XC:            -432.382719
Entropy (-ST):   -1.354222
Local:          +12.379196
--------------------------
Free energy:   -623.518860
Extrapolated:  -622.841749

Fermi level: -5.98792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86780    0.05139
  0   316     -5.82160    0.03541
  0   317     -5.77923    0.02453
  0   318     -5.75344    0.01944

  1   315     -6.09417    0.33030
  1   316     -6.07032    0.30893
  1   317     -6.05172    0.29080
  1   318     -6.01213    0.24899



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82491
  1 Mo   -0.00000    0.01203   -3.10705
  2 Mo    0.00000   -0.00258    2.34996
  3 O     2.47795    0.00263   -0.42160
  4 O    -2.47795    0.00263   -0.42160
  5 O     0.00000   -0.01730    2.28008
  6 O     0.00000   -0.00131   -3.06335
  7 Mo    0.00000   -0.17851    0.14439
  8 Mo   -0.00000    0.00660   -0.49268
  9 O     2.60187    0.00974   -0.22010
 10 O    -2.60187    0.00974   -0.22010
 11 O    -0.00000    0.00511    2.29807
 12 O    -0.00000    0.07543   -0.30767
 13 Mo   -0.00000    0.13834    0.49405
 14 Mo    0.00000   -0.00330    0.02400
 15 O     0.06217   -0.02076   -0.03341
 16 O    -0.06217   -0.02076   -0.03341
 17 O     0.00000   -0.64236   -4.31881
 18 O     0.00000   -0.09059    0.15215
 19 Mo    0.00000   -0.17737    0.28308
 20 Mo   -0.00000    0.59837    6.99248
 21 O     1.42616   -1.23699   -1.29257
 22 O    -1.42616   -1.23699   -1.29257
 23 O     0.00000   -0.07203   -0.62967
 24 O     0.00000   -0.00170    0.81403
 25 Mo   -0.00000    0.01087   -3.11484
 26 Mo    0.00000   -0.00104    2.33709
 27 O     2.47921   -0.00048   -0.42064
 28 O    -2.47921   -0.00048   -0.42064
 29 O    -0.00000    0.02330    2.29048
 30 O     0.00000   -0.01076   -3.02483
 31 Mo   -0.00000    0.21068    0.15317
 32 Mo    0.00000   -0.02377   -0.40338
 33 O     2.63242   -0.01215   -0.22465
 34 O    -2.63242   -0.01215   -0.22465
 35 O    -0.00000    0.06602    2.32828
 36 O     0.00000   -0.07763   -0.21037
 37 Mo   -0.00000    0.14992    1.01322
 38 Mo   -0.00000    0.01545    0.21531
 39 O     0.06118   -0.01202   -0.08684
 40 O    -0.06118   -0.01202   -0.08684
 41 O    -0.00000    0.20003   -5.77012
 42 O    -0.00000    0.07393   -0.24065
 43 Mo   -0.00000    0.10162    0.30466
 44 Mo   -0.00000    0.06350    9.40881
 45 O     1.73865   -0.47491   -1.53844
 46 O    -1.73865   -0.47491   -1.53844
 47 O    -0.00000    0.35722   -0.42319
 48 O    -0.00000    0.00598    0.84035
 49 Mo    0.00000   -0.03405   -3.10182
 50 Mo    0.00000   -0.00074    2.33285
 51 O     2.46889    0.00084   -0.42231
 52 O    -2.46889    0.00084   -0.42231
 53 O    -0.00000    0.00208    2.27007
 54 O    -0.00000    0.01217   -3.03050
 55 Mo    0.00000   -0.00960    0.37823
 56 Mo   -0.00000    0.02821   -0.39398
 57 O     2.60200    0.00115   -0.24578
 58 O    -2.60200    0.00115   -0.24578
 59 O     0.00000   -0.06321    2.33818
 60 O     0.00000   -0.04474   -0.33002
 61 Mo    0.00000   -0.11909    0.50621
 62 Mo    0.00000   -0.03940    0.16236
 63 O     0.07177    0.01288   -0.05987
 64 O    -0.07177    0.01288   -0.05987
 65 O     0.00000   -0.14302    0.04567
 66 O    -0.00000    0.01478   -0.37675
 67 Mo    0.00000   -0.14221    0.88304
 68 Mo   -0.00000    0.08291    1.19393
 69 O     1.25378    1.68406   -1.19689
 70 O    -1.25378    1.68406   -1.19689
 71 O     0.00000   -0.25231   -0.47257
 72 N    -0.00000    0.05257   -0.00179
 73 N     0.00000   -0.09837   -0.12471

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970744   24.161773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063427   24.165776    ( 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  09:12:18  -6.37   +inf  -622.843592    2      1      
iter:   2  09:15:08  -5.42  -4.00  -622.836612    2      1      
iter:   3  09:17:50  -5.65  -3.24  -622.841307    2      1      
iter:   4  09:20:40  -6.09  -4.48  -622.842053    2      1      
iter:   5  09:23:30  -6.69  -4.80  -622.841909    2      1      
iter:   6  09:26:21  -7.17  -5.16  -622.841777    2      1      
iter:   7  09:29:11  -7.42  -5.45  -622.841860    2      1      

Converged after 7 iterations.

Dipole moment: (-59.255876, -43.661191, -1.180360) |e|*Ang

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

Kinetic:       +222.908107
Potential:     -425.066828
External:        +0.000000
XC:            -432.384175
Entropy (-ST):   -1.354070
Local:          +12.378071
--------------------------
Free energy:   -623.518895
Extrapolated:  -622.841860

Fermi level: -5.98785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86761    0.05134
  0   316     -5.82152    0.03540
  0   317     -5.77913    0.02452
  0   318     -5.75337    0.01944

  1   315     -6.09405    0.33025
  1   316     -6.07028    0.30895
  1   317     -6.05171    0.29087
  1   318     -6.01196    0.24888



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82555
  1 Mo   -0.00000    0.01203   -3.10738
  2 Mo    0.00000   -0.00259    2.35006
  3 O     2.47771    0.00263   -0.42188
  4 O    -2.47771    0.00263   -0.42188
  5 O     0.00000   -0.01731    2.27910
  6 O     0.00000   -0.00134   -3.06344
  7 Mo    0.00000   -0.17857    0.14365
  8 Mo   -0.00000    0.00662   -0.49330
  9 O     2.60173    0.00972   -0.22094
 10 O    -2.60173    0.00972   -0.22094
 11 O    -0.00000    0.00510    2.29745
 12 O    -0.00000    0.07538   -0.30831
 13 Mo   -0.00000    0.13809    0.49324
 14 Mo    0.00000   -0.00348    0.02336
 15 O     0.06219   -0.02098   -0.03427
 16 O    -0.06219   -0.02098   -0.03427
 17 O     0.00000   -0.64217   -4.31604
 18 O     0.00000   -0.09060    0.15194
 19 Mo    0.00000   -0.17733    0.28270
 20 Mo   -0.00000    0.59870    6.98476
 21 O     1.42713   -1.23721   -1.29364
 22 O    -1.42713   -1.23721   -1.29364
 23 O     0.00000   -0.07209   -0.62942
 24 O     0.00000   -0.00169    0.81465
 25 Mo   -0.00000    0.01087   -3.11519
 26 Mo    0.00000   -0.00103    2.33719
 27 O     2.47897   -0.00049   -0.42091
 28 O    -2.47897   -0.00049   -0.42091
 29 O    -0.00000    0.02332    2.28948
 30 O     0.00000   -0.01077   -3.02487
 31 Mo   -0.00000    0.21075    0.15241
 32 Mo    0.00000   -0.02379   -0.40406
 33 O     2.63230   -0.01214   -0.22553
 34 O    -2.63230   -0.01214   -0.22553
 35 O    -0.00000    0.06602    2.32777
 36 O     0.00000   -0.07746   -0.21100
 37 Mo   -0.00000    0.15040    1.01242
 38 Mo   -0.00000    0.01523    0.21449
 39 O     0.06134   -0.01177   -0.08772
 40 O    -0.06134   -0.01177   -0.08772
 41 O    -0.00000    0.19989   -5.77498
 42 O    -0.00000    0.07391   -0.24054
 43 Mo   -0.00000    0.10182    0.30452
 44 Mo   -0.00000    0.06250    9.41379
 45 O     1.73831   -0.47426   -1.53941
 46 O    -1.73831   -0.47426   -1.53941
 47 O    -0.00000    0.35713   -0.42340
 48 O    -0.00000    0.00598    0.84100
 49 Mo    0.00000   -0.03405   -3.10215
 50 Mo    0.00000   -0.00074    2.33295
 51 O     2.46864    0.00084   -0.42259
 52 O    -2.46864    0.00084   -0.42259
 53 O    -0.00000    0.00206    2.26904
 54 O    -0.00000    0.01223   -3.03053
 55 Mo    0.00000   -0.00960    0.37745
 56 Mo   -0.00000    0.02820   -0.39463
 57 O     2.60185    0.00117   -0.24661
 58 O    -2.60185    0.00117   -0.24661
 59 O     0.00000   -0.06317    2.33774
 60 O     0.00000   -0.04473   -0.33053
 61 Mo    0.00000   -0.11919    0.50571
 62 Mo    0.00000   -0.03901    0.16166
 63 O     0.07190    0.01279   -0.06058
 64 O    -0.07190    0.01279   -0.06058
 65 O     0.00000   -0.14309    0.04556
 66 O    -0.00000    0.01490   -0.37702
 67 Mo    0.00000   -0.14303    0.88296
 68 Mo   -0.00000    0.08160    1.19399
 69 O     1.25333    1.68363   -1.19695
 70 O    -1.25333    1.68363   -1.19695
 71 O     0.00000   -0.25213   -0.47262
 72 N    -0.00000    0.05433    0.00917
 73 N     0.00000   -0.09808   -0.12561

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.971228   24.169648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.061218   24.160745    ( 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  09:57:33  -3.72   +inf  -622.847510    3      1      
iter:   2  10:00:22  -4.45  -3.46  -622.837799    3      1      
iter:   3  10:03:12  -4.39  -3.17  -622.885672    3      1      
iter:   4  10:06:01  -4.36  -2.90  -622.840401    2      1      
iter:   5  10:08:51  -4.73  -3.13  -622.844241    3      1      
iter:   6  10:11:41  -5.40  -3.82  -622.842468    2      1      
iter:   7  10:14:29  -5.67  -4.02  -622.840049    2      1      
iter:   8  10:17:12  -6.20  -4.03  -622.841929    2      1      
iter:   9  10:20:02  -5.80  -4.25  -622.841304    2      1      
iter:  10  10:22:51  -6.02  -4.62  -622.841462    2      1      
iter:  11  10:25:41  -6.43  -4.57  -622.840870    2      1      
iter:  12  10:28:30  -6.84  -4.61  -622.840833    2      1      
iter:  13  10:31:20  -7.09  -4.52  -622.841725    2      1      
iter:  14  10:34:10  -7.02  -4.41  -622.841151    2      1      
iter:  15  10:37:00  -7.55  -5.03  -622.841252    2      1      

Converged after 15 iterations.

Dipole moment: (-59.255887, -43.661152, -1.181088) |e|*Ang

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

Kinetic:       +222.585456
Potential:     -424.808347
External:        +0.000000
XC:            -432.326072
Entropy (-ST):   -1.354225
Local:          +12.384823
--------------------------
Free energy:   -623.518365
Extrapolated:  -622.841252

Fermi level: -5.98851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86831    0.05136
  0   316     -5.82201    0.03535
  0   317     -5.77990    0.02455
  0   318     -5.75390    0.01942

  1   315     -6.09468    0.33023
  1   316     -6.07123    0.30923
  1   317     -6.05190    0.29039
  1   318     -6.01262    0.24888



Forces in eV/Ang:
  0 O    -0.00000    0.00166    0.82543
  1 Mo   -0.00000    0.01200   -3.10693
  2 Mo    0.00000   -0.00260    2.35008
  3 O     2.47780    0.00265   -0.42161
  4 O    -2.47780    0.00265   -0.42161
  5 O     0.00000   -0.01737    2.27988
  6 O     0.00000   -0.00126   -3.06288
  7 Mo    0.00000   -0.17863    0.14427
  8 Mo   -0.00000    0.00683   -0.49375
  9 O     2.60163    0.00978   -0.22009
 10 O    -2.60163    0.00978   -0.22009
 11 O    -0.00000    0.00505    2.29810
 12 O    -0.00000    0.07514   -0.30729
 13 Mo   -0.00000    0.13424    0.48810
 14 Mo    0.00000   -0.00376    0.02212
 15 O     0.06214   -0.02065   -0.03276
 16 O    -0.06214   -0.02065   -0.03276
 17 O     0.00000   -0.63844   -4.26477
 18 O     0.00000   -0.09093    0.15209
 19 Mo    0.00000   -0.17668    0.28306
 20 Mo   -0.00000    0.53373    7.15321
 21 O     1.40710   -1.21967   -1.27889
 22 O    -1.40710   -1.21967   -1.27889
 23 O     0.00000   -0.07237   -0.62808
 24 O     0.00000   -0.00169    0.81453
 25 Mo   -0.00000    0.01091   -3.11485
 26 Mo    0.00000   -0.00103    2.33738
 27 O     2.47906   -0.00052   -0.42063
 28 O    -2.47906   -0.00052   -0.42063
 29 O    -0.00000    0.02330    2.29023
 30 O     0.00000   -0.01074   -3.02452
 31 Mo   -0.00000    0.21074    0.15289
 32 Mo    0.00000   -0.02411   -0.40413
 33 O     2.63239   -0.01225   -0.22476
 34 O    -2.63239   -0.01225   -0.22476
 35 O    -0.00000    0.06602    2.32815
 36 O     0.00000   -0.07780   -0.20914
 37 Mo   -0.00000    0.15674    1.01256
 38 Mo   -0.00000    0.01501    0.21667
 39 O     0.06138   -0.01238   -0.08694
 40 O    -0.06138   -0.01238   -0.08694
 41 O    -0.00000    0.19443   -5.82149
 42 O    -0.00000    0.07433   -0.24193
 43 Mo   -0.00000    0.09783    0.30080
 44 Mo   -0.00000    0.06849    9.34442
 45 O     1.74705   -0.49782   -1.54449
 46 O    -1.74705   -0.49782   -1.54449
 47 O    -0.00000    0.36014   -0.42380
 48 O    -0.00000    0.00596    0.84085
 49 Mo    0.00000   -0.03405   -3.10183
 50 Mo    0.00000   -0.00074    2.33305
 51 O     2.46874    0.00085   -0.42230
 52 O    -2.46874    0.00085   -0.42230
 53 O    -0.00000    0.00216    2.26975
 54 O    -0.00000    0.01209   -3.03006
 55 Mo    0.00000   -0.00954    0.37792
 56 Mo   -0.00000    0.02817   -0.39508
 57 O     2.60166    0.00124   -0.24580
 58 O    -2.60166    0.00124   -0.24580
 59 O     0.00000   -0.06317    2.33830
 60 O     0.00000   -0.04390   -0.32877
 61 Mo    0.00000   -0.12074    0.50922
 62 Mo    0.00000   -0.03828    0.16108
 63 O     0.07186    0.01295   -0.06088
 64 O    -0.07186    0.01295   -0.06088
 65 O     0.00000   -0.14184    0.04550
 66 O    -0.00000    0.01550   -0.37604
 67 Mo    0.00000   -0.14432    0.88265
 68 Mo   -0.00000    0.09561    1.19903
 69 O     1.25813    1.69562   -1.20182
 70 O    -1.25813    1.69562   -1.20182
 71 O     0.00000   -0.25207   -0.47247
 72 N    -0.00000    0.09527   -0.27500
 73 N     0.00000   -0.09714    0.01357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970473   24.165923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062658   24.162960    ( 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  11:03:05  -4.31   +inf  -622.838078    3      1      
iter:   2  11:05:55  -3.71  -3.09  -623.155381    3      1      
iter:   3  11:08:42  -3.94  -2.39  -622.840159    3      1      
iter:   4  11:11:25  -4.62  -3.41  -622.845199    3      1      
iter:   5  11:14:15  -5.20  -3.63  -622.844229    3      1      
iter:   6  11:17:05  -5.29  -3.81  -622.841082    2      1      
iter:   7  11:19:55  -5.76  -4.36  -622.841564    2      1      
iter:   8  11:22:45  -6.22  -4.53  -622.842278    2      1      
iter:   9  11:25:35  -6.27  -4.43  -622.841772    2      1      
iter:  10  11:28:25  -6.59  -4.64  -622.842558    2      1      
iter:  11  11:31:15  -6.60  -4.30  -622.841898    2      1      
iter:  12  11:34:04  -6.94  -4.90  -622.841816    2      1      
iter:  13  11:36:48  -7.22  -5.07  -622.841805    2      1      
iter:  14  11:39:35  -7.34  -5.17  -622.841706    2      1      
iter:  15  11:42:26  -7.81  -5.21  -622.841877    2      1      

Converged after 15 iterations.

Dipole moment: (-59.255867, -43.662770, -1.180624) |e|*Ang

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

Kinetic:       +222.756739
Potential:     -424.944986
External:        +0.000000
XC:            -432.353539
Entropy (-ST):   -1.354006
Local:          +12.376913
--------------------------
Free energy:   -623.518880
Extrapolated:  -622.841877

Fermi level: -5.98828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86795    0.05131
  0   316     -5.82186    0.03538
  0   317     -5.77958    0.02453
  0   318     -5.75370    0.01942

  1   315     -6.09442    0.33021
  1   316     -6.07087    0.30911
  1   317     -6.05197    0.29070
  1   318     -6.01230    0.24879



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82535
  1 Mo   -0.00000    0.01201   -3.10736
  2 Mo    0.00000   -0.00260    2.34958
  3 O     2.47758    0.00264   -0.42180
  4 O    -2.47758    0.00264   -0.42180
  5 O     0.00000   -0.01735    2.27957
  6 O     0.00000   -0.00130   -3.06301
  7 Mo    0.00000   -0.17859    0.14413
  8 Mo   -0.00000    0.00669   -0.49361
  9 O     2.60172    0.00975   -0.22033
 10 O    -2.60172    0.00975   -0.22033
 11 O    -0.00000    0.00509    2.29809
 12 O    -0.00000    0.07547   -0.30741
 13 Mo   -0.00000    0.13587    0.49013
 14 Mo    0.00000   -0.00367    0.02284
 15 O     0.06208   -0.02079   -0.03337
 16 O    -0.06208   -0.02079   -0.03337
 17 O     0.00000   -0.64124   -4.28625
 18 O     0.00000   -0.09070    0.15248
 19 Mo    0.00000   -0.17722    0.28170
 20 Mo   -0.00000    0.56956    7.06940
 21 O     1.42090   -1.22978   -1.29058
 22 O    -1.42090   -1.22978   -1.29058
 23 O     0.00000   -0.07175   -0.62861
 24 O     0.00000   -0.00168    0.81444
 25 Mo   -0.00000    0.01092   -3.11523
 26 Mo    0.00000   -0.00104    2.33684
 27 O     2.47884   -0.00050   -0.42082
 28 O    -2.47884   -0.00050   -0.42082
 29 O    -0.00000    0.02331    2.28997
 30 O     0.00000   -0.01076   -3.02460
 31 Mo   -0.00000    0.21075    0.15282
 32 Mo    0.00000   -0.02397   -0.40424
 33 O     2.63241   -0.01219   -0.22498
 34 O    -2.63241   -0.01219   -0.22498
 35 O    -0.00000    0.06602    2.32832
 36 O     0.00000   -0.07755   -0.20964
 37 Mo   -0.00000    0.15441    1.01242
 38 Mo   -0.00000    0.01516    0.21572
 39 O     0.06131   -0.01212   -0.08721
 40 O    -0.06131   -0.01212   -0.08721
 41 O    -0.00000    0.19862   -5.80249
 42 O    -0.00000    0.07423   -0.24138
 43 Mo   -0.00000    0.09957    0.30274
 44 Mo   -0.00000    0.06117    9.38101
 45 O     1.74160   -0.48484   -1.54062
 46 O    -1.74160   -0.48484   -1.54062
 47 O    -0.00000    0.35856   -0.42370
 48 O    -0.00000    0.00598    0.84078
 49 Mo    0.00000   -0.03408   -3.10221
 50 Mo    0.00000   -0.00073    2.33254
 51 O     2.46852    0.00084   -0.42250
 52 O    -2.46852    0.00084   -0.42250
 53 O    -0.00000    0.00212    2.26950
 54 O    -0.00000    0.01217   -3.03019
 55 Mo    0.00000   -0.00958    0.37786
 56 Mo   -0.00000    0.02822   -0.39491
 57 O     2.60182    0.00120   -0.24603
 58 O    -2.60182    0.00120   -0.24603
 59 O     0.00000   -0.06317    2.33836
 60 O     0.00000   -0.04450   -0.32950
 61 Mo    0.00000   -0.12035    0.50840
 62 Mo    0.00000   -0.03866    0.16160
 63 O     0.07186    0.01286   -0.06053
 64 O    -0.07186    0.01286   -0.06053
 65 O     0.00000   -0.14281    0.04561
 66 O    -0.00000    0.01491   -0.37648
 67 Mo    0.00000   -0.14376    0.88298
 68 Mo   -0.00000    0.08710    1.19719
 69 O     1.25559    1.68938   -1.19879
 70 O    -1.25559    1.68938   -1.19879
 71 O     0.00000   -0.25207   -0.47274
 72 N    -0.00000    0.06991   -0.13600
 73 N     0.00000   -0.09319   -0.03860

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970576   24.163518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063284   24.164673    ( 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  12:11:46  -4.59   +inf  -622.838862    3      1      
iter:   2  12:14:35  -3.53  -3.00  -623.331617    3      1      
iter:   3  12:17:25  -3.82  -2.29  -622.842180    3      1      
iter:   4  12:20:15  -4.72  -3.98  -622.845723    2      1      
iter:   5  12:23:05  -4.86  -3.70  -622.842214    2      1      
iter:   6  12:25:55  -5.17  -3.99  -622.840989    2      1      
iter:   7  12:28:45  -5.63  -4.32  -622.841588    2      1      
iter:   8  12:31:26  -6.05  -4.59  -622.842051    2      1      
iter:   9  12:34:16  -6.29  -4.71  -622.841860    2      1      
iter:  10  12:37:06  -6.57  -4.90  -622.842294    2      1      
iter:  11  12:39:56  -6.59  -4.57  -622.841881    2      1      
iter:  12  12:42:46  -6.99  -4.97  -622.841953    2      1      
iter:  13  12:45:35  -7.26  -5.05  -622.841848    2      1      
iter:  14  12:48:25  -7.46  -5.26  -622.841881    2      1      

Converged after 14 iterations.

Dipole moment: (-59.255876, -43.662032, -1.180554) |e|*Ang

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

Kinetic:       +222.834688
Potential:     -425.007468
External:        +0.000000
XC:            -432.369164
Entropy (-ST):   -1.354159
Local:          +12.377142
--------------------------
Free energy:   -623.518960
Extrapolated:  -622.841881

Fermi level: -5.98811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86791    0.05136
  0   316     -5.82175    0.03539
  0   317     -5.77944    0.02453
  0   318     -5.75359    0.01943

  1   315     -6.09434    0.33028
  1   316     -6.07060    0.30900
  1   317     -6.05186    0.29075
  1   318     -6.01225    0.24891



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82522
  1 Mo   -0.00000    0.01203   -3.10731
  2 Mo    0.00000   -0.00259    2.34976
  3 O     2.47784    0.00263   -0.42183
  4 O    -2.47784    0.00263   -0.42183
  5 O     0.00000   -0.01733    2.27960
  6 O     0.00000   -0.00132   -3.06287
  7 Mo    0.00000   -0.17857    0.14432
  8 Mo   -0.00000    0.00665   -0.49330
  9 O     2.60183    0.00974   -0.22033
 10 O    -2.60183    0.00974   -0.22033
 11 O    -0.00000    0.00510    2.29829
 12 O    -0.00000    0.07542   -0.30738
 13 Mo   -0.00000    0.13714    0.49242
 14 Mo    0.00000   -0.00354    0.02345
 15 O     0.06210   -0.02087   -0.03359
 16 O    -0.06210   -0.02087   -0.03359
 17 O     0.00000   -0.64181   -4.30341
 18 O     0.00000   -0.09059    0.15231
 19 Mo    0.00000   -0.17720    0.28198
 20 Mo   -0.00000    0.58570    7.02209
 21 O     1.42478   -1.23430   -1.29270
 22 O    -1.42478   -1.23430   -1.29270
 23 O     0.00000   -0.07179   -0.62916
 24 O     0.00000   -0.00168    0.81432
 25 Mo   -0.00000    0.01090   -3.11515
 26 Mo    0.00000   -0.00104    2.33695
 27 O     2.47910   -0.00049   -0.42086
 28 O    -2.47910   -0.00049   -0.42086
 29 O    -0.00000    0.02332    2.28998
 30 O     0.00000   -0.01078   -3.02442
 31 Mo   -0.00000    0.21075    0.15305
 32 Mo    0.00000   -0.02388   -0.40402
 33 O     2.63244   -0.01216   -0.22495
 34 O    -2.63244   -0.01216   -0.22495
 35 O    -0.00000    0.06603    2.32862
 36 O     0.00000   -0.07740   -0.20991
 37 Mo   -0.00000    0.15211    1.01294
 38 Mo   -0.00000    0.01521    0.21545
 39 O     0.06125   -0.01198   -0.08717
 40 O    -0.06125   -0.01198   -0.08717
 41 O    -0.00000    0.19977   -5.78502
 42 O    -0.00000    0.07406   -0.24092
 43 Mo   -0.00000    0.10088    0.30382
 44 Mo   -0.00000    0.06133    9.39991
 45 O     1.73878   -0.47811   -1.53898
 46 O    -1.73878   -0.47811   -1.53898
 47 O    -0.00000    0.35776   -0.42352
 48 O    -0.00000    0.00598    0.84066
 49 Mo    0.00000   -0.03408   -3.10213
 50 Mo    0.00000   -0.00073    2.33270
 51 O     2.46878    0.00084   -0.42254
 52 O    -2.46878    0.00084   -0.42254
 53 O    -0.00000    0.00208    2.26954
 54 O    -0.00000    0.01219   -3.03005
 55 Mo    0.00000   -0.00959    0.37809
 56 Mo   -0.00000    0.02822   -0.39462
 57 O     2.60194    0.00118   -0.24601
 58 O    -2.60194    0.00118   -0.24601
 59 O     0.00000   -0.06317    2.33863
 60 O     0.00000   -0.04473   -0.32973
 61 Mo    0.00000   -0.11975    0.50755
 62 Mo    0.00000   -0.03890    0.16218
 63 O     0.07175    0.01285   -0.06027
 64 O    -0.07175    0.01285   -0.06027
 65 O     0.00000   -0.14304    0.04597
 66 O    -0.00000    0.01479   -0.37677
 67 Mo    0.00000   -0.14312    0.88309
 68 Mo   -0.00000    0.08396    1.19559
 69 O     1.25400    1.68566   -1.19714
 70 O    -1.25400    1.68566   -1.19714
 71 O     0.00000   -0.25232   -0.47280
 72 N    -0.00000    0.06140   -0.05467
 73 N     0.00000   -0.09563   -0.08327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970799   24.163934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063181   24.164290    ( 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  13:00:27  -5.89   +inf  -622.839196    2      1      
iter:   2  13:03:17  -4.89  -3.71  -622.877221    2      1      
iter:   3  13:06:06  -5.00  -2.96  -622.841171    3      1      
iter:   4  13:08:56  -5.71  -4.29  -622.841563    2      1      
iter:   5  13:11:46  -6.40  -4.41  -622.842116    2      1      
iter:   6  13:14:35  -6.65  -4.87  -622.841910    2      1      
iter:   7  13:17:25  -6.92  -5.39  -622.841809    2      1      
iter:   8  13:20:15  -7.42  -5.20  -622.842043    2      1      

Converged after 8 iterations.

Dipole moment: (-59.255882, -43.661550, -1.180359) |e|*Ang

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

Kinetic:       +222.829609
Potential:     -425.004326
External:        +0.000000
XC:            -432.369242
Entropy (-ST):   -1.353891
Local:          +12.378861
--------------------------
Free energy:   -623.518988
Extrapolated:  -622.842043

Fermi level: -5.98806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86768    0.05129
  0   316     -5.82168    0.03539
  0   317     -5.77931    0.02452
  0   318     -5.75352    0.01943

  1   315     -6.09415    0.33017
  1   316     -6.07058    0.30905
  1   317     -6.05190    0.29085
  1   318     -6.01204    0.24875



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82538
  1 Mo   -0.00000    0.01202   -3.10733
  2 Mo    0.00000   -0.00259    2.34962
  3 O     2.47754    0.00263   -0.42176
  4 O    -2.47754    0.00263   -0.42176
  5 O     0.00000   -0.01733    2.27995
  6 O     0.00000   -0.00131   -3.06264
  7 Mo    0.00000   -0.17861    0.14437
  8 Mo   -0.00000    0.00667   -0.49325
  9 O     2.60163    0.00975   -0.22018
 10 O    -2.60163    0.00975   -0.22018
 11 O    -0.00000    0.00511    2.29852
 12 O    -0.00000    0.07538   -0.30754
 13 Mo   -0.00000    0.13707    0.49209
 14 Mo    0.00000   -0.00352    0.02317
 15 O     0.06220   -0.02086   -0.03337
 16 O    -0.06220   -0.02086   -0.03337
 17 O     0.00000   -0.64107   -4.30208
 18 O     0.00000   -0.09059    0.15226
 19 Mo    0.00000   -0.17723    0.28273
 20 Mo   -0.00000    0.58096    7.02749
 21 O     1.42204   -1.23263   -1.28978
 22 O    -1.42204   -1.23263   -1.28978
 23 O     0.00000   -0.07207   -0.62906
 24 O     0.00000   -0.00168    0.81448
 25 Mo   -0.00000    0.01089   -3.11516
 26 Mo    0.00000   -0.00104    2.33681
 27 O     2.47881   -0.00049   -0.42079
 28 O    -2.47881   -0.00049   -0.42079
 29 O    -0.00000    0.02331    2.29035
 30 O     0.00000   -0.01076   -3.02418
 31 Mo   -0.00000    0.21078    0.15309
 32 Mo    0.00000   -0.02386   -0.40394
 33 O     2.63224   -0.01217   -0.22480
 34 O    -2.63224   -0.01217   -0.22480
 35 O    -0.00000    0.06602    2.32877
 36 O     0.00000   -0.07763   -0.20990
 37 Mo   -0.00000    0.15222    1.01260
 38 Mo   -0.00000    0.01523    0.21511
 39 O     0.06138   -0.01194   -0.08699
 40 O    -0.06138   -0.01194   -0.08699
 41 O    -0.00000    0.19929   -5.78843
 42 O    -0.00000    0.07406   -0.24073
 43 Mo   -0.00000    0.10036    0.30374
 44 Mo   -0.00000    0.06284    9.39674
 45 O     1.74051   -0.48092   -1.54083
 46 O    -1.74051   -0.48092   -1.54083
 47 O    -0.00000    0.35772   -0.42350
 48 O    -0.00000    0.00598    0.84081
 49 Mo    0.00000   -0.03406   -3.10214
 50 Mo    0.00000   -0.00073    2.33254
 51 O     2.46848    0.00084   -0.42247
 52 O    -2.46848    0.00084   -0.42247
 53 O    -0.00000    0.00210    2.26995
 54 O    -0.00000    0.01218   -3.02981
 55 Mo    0.00000   -0.00960    0.37814
 56 Mo   -0.00000    0.02817   -0.39457
 57 O     2.60173    0.00118   -0.24587
 58 O    -2.60173    0.00118   -0.24587
 59 O     0.00000   -0.06319    2.33875
 60 O     0.00000   -0.04440   -0.32951
 61 Mo    0.00000   -0.11981    0.50727
 62 Mo    0.00000   -0.03895    0.16155
 63 O     0.07193    0.01280   -0.06009
 64 O    -0.07193    0.01280   -0.06009
 65 O     0.00000   -0.14292    0.04556
 66 O    -0.00000    0.01496   -0.37654
 67 Mo    0.00000   -0.14320    0.88271
 68 Mo   -0.00000    0.08472    1.19553
 69 O     1.25581    1.68771   -1.19913
 70 O    -1.25581    1.68771   -1.19913
 71 O     0.00000   -0.25190   -0.47267
 72 N    -0.00000    0.06790   -0.06333
 73 N     0.00000   -0.09963   -0.07871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.971196   24.163951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063203   24.164357    ( 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  13:48:30  -4.97   +inf  -622.840290    3      1      
iter:   2  13:51:11  -3.41  -2.94  -623.476238    3      1      
iter:   3  13:54:00  -3.58  -2.23  -622.840461    3      1      
iter:   4  13:56:51  -4.52  -3.72  -622.844112    2      1      
iter:   5  13:59:41  -4.88  -3.97  -622.842833    2      1      
iter:   6  14:02:33  -5.25  -4.31  -622.842299    2      1      
iter:   7  14:05:21  -5.56  -4.67  -622.841986    2      1      
iter:   8  14:08:11  -5.85  -5.08  -622.841905    2      1      
iter:   9  14:11:01  -6.18  -5.37  -622.841977    2      1      
iter:  10  14:13:50  -6.49  -5.25  -622.841875    2      1      
iter:  11  14:16:37  -6.77  -5.35  -622.841946    2      1      
iter:  12  14:19:15  -7.01  -5.35  -622.841929    2      1      
iter:  13  14:22:03  -7.26  -5.40  -622.841926    2      1      
iter:  14  14:24:50  -7.53  -5.44  -622.841922    2      1      

Converged after 14 iterations.

Dipole moment: (-59.255840, -43.660137, -1.180675) |e|*Ang

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

Kinetic:       +222.838770
Potential:     -425.012244
External:        +0.000000
XC:            -432.370120
Entropy (-ST):   -1.354165
Local:          +12.378754
--------------------------
Free energy:   -623.519004
Extrapolated:  -622.841922

Fermi level: -5.98814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86795    0.05136
  0   316     -5.82178    0.03540
  0   317     -5.77948    0.02453
  0   318     -5.75361    0.01943

  1   315     -6.09442    0.33032
  1   316     -6.07064    0.30902
  1   317     -6.05180    0.29066
  1   318     -6.01231    0.24895



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82538
  1 Mo   -0.00000    0.01203   -3.10715
  2 Mo    0.00000   -0.00259    2.34993
  3 O     2.47795    0.00263   -0.42170
  4 O    -2.47795    0.00263   -0.42170
  5 O     0.00000   -0.01733    2.27975
  6 O     0.00000   -0.00131   -3.06269
  7 Mo    0.00000   -0.17855    0.14463
  8 Mo   -0.00000    0.00668   -0.49293
  9 O     2.60180    0.00975   -0.22017
 10 O    -2.60180    0.00975   -0.22017
 11 O    -0.00000    0.00509    2.29834
 12 O    -0.00000    0.07527   -0.30730
 13 Mo   -0.00000    0.13680    0.49251
 14 Mo    0.00000   -0.00346    0.02347
 15 O     0.06216   -0.02088   -0.03337
 16 O    -0.06216   -0.02088   -0.03337
 17 O     0.00000   -0.64069   -4.30357
 18 O     0.00000   -0.09066    0.15228
 19 Mo    0.00000   -0.17699    0.28296
 20 Mo   -0.00000    0.57955    7.03322
 21 O     1.42157   -1.23299   -1.28972
 22 O    -1.42157   -1.23299   -1.28972
 23 O     0.00000   -0.07206   -0.62924
 24 O     0.00000   -0.00168    0.81449
 25 Mo   -0.00000    0.01088   -3.11500
 26 Mo    0.00000   -0.00102    2.33715
 27 O     2.47921   -0.00049   -0.42074
 28 O    -2.47921   -0.00049   -0.42074
 29 O    -0.00000    0.02332    2.29012
 30 O     0.00000   -0.01079   -3.02421
 31 Mo   -0.00000    0.21069    0.15335
 32 Mo    0.00000   -0.02390   -0.40357
 33 O     2.63242   -0.01218   -0.22480
 34 O    -2.63242   -0.01218   -0.22480
 35 O    -0.00000    0.06601    2.32846
 36 O     0.00000   -0.07734   -0.20988
 37 Mo   -0.00000    0.15223    1.01349
 38 Mo   -0.00000    0.01500    0.21612
 39 O     0.06128   -0.01198   -0.08700
 40 O    -0.06128   -0.01198   -0.08700
 41 O    -0.00000    0.19938   -5.78747
 42 O    -0.00000    0.07396   -0.24118
 43 Mo   -0.00000    0.10098    0.30378
 44 Mo   -0.00000    0.06218    9.39242
 45 O     1.73986   -0.47954   -1.53985
 46 O    -1.73986   -0.47954   -1.53985
 47 O    -0.00000    0.35772   -0.42326
 48 O    -0.00000    0.00597    0.84081
 49 Mo    0.00000   -0.03407   -3.10198
 50 Mo    0.00000   -0.00075    2.33288
 51 O     2.46889    0.00084   -0.42241
 52 O    -2.46889    0.00084   -0.42241
 53 O    -0.00000    0.00209    2.26964
 54 O    -0.00000    0.01221   -3.02981
 55 Mo    0.00000   -0.00956    0.37834
 56 Mo   -0.00000    0.02819   -0.39421
 57 O     2.60191    0.00119   -0.24584
 58 O    -2.60191    0.00119   -0.24584
 59 O     0.00000   -0.06316    2.33854
 60 O     0.00000   -0.04456   -0.32963
 61 Mo    0.00000   -0.11963    0.50788
 62 Mo    0.00000   -0.03871    0.16232
 63 O     0.07165    0.01283   -0.06007
 64 O    -0.07165    0.01283   -0.06007
 65 O     0.00000   -0.14298    0.04607
 66 O    -0.00000    0.01506   -0.37684
 67 Mo    0.00000   -0.14344    0.88324
 68 Mo   -0.00000    0.08500    1.19508
 69 O     1.25454    1.68695   -1.19776
 70 O    -1.25454    1.68695   -1.19776
 71 O     0.00000   -0.25207   -0.47247
 72 N    -0.00000    0.06808   -0.07091
 73 N     0.00000   -0.09693   -0.07113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.975087   24.163745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063666   24.165163    ( 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  14:32:51  -4.74   +inf  -622.842478    2      1      
iter:   2  14:35:40  -5.49  -4.29  -622.840513    2      1      
iter:   3  14:38:29  -5.70  -3.98  -622.845618    2      1      
iter:   4  14:41:19  -5.93  -3.73  -622.841453    2      1      
iter:   5  14:44:05  -6.25  -4.16  -622.841642    2      1      
iter:   6  14:46:51  -6.61  -4.53  -622.842515    2      1      
iter:   7  14:49:41  -6.60  -4.49  -622.842358    1      1      
iter:   8  14:52:32  -6.80  -4.69  -622.842233    2      1      
iter:   9  14:55:21  -7.17  -4.85  -622.841906    2      1      
iter:  10  14:58:11  -7.56  -5.03  -622.841997    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255869, -43.646566, -1.180790) |e|*Ang

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

Kinetic:       +222.886434
Potential:     -425.052570
External:        +0.000000
XC:            -432.377001
Entropy (-ST):   -1.354286
Local:          +12.378283
--------------------------
Free energy:   -623.519140
Extrapolated:  -622.841997

Fermi level: -5.98825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86812    0.05139
  0   316     -5.82202    0.03543
  0   317     -5.77958    0.02453
  0   318     -5.75376    0.01944

  1   315     -6.09455    0.33034
  1   316     -6.07076    0.30903
  1   317     -6.05184    0.29059
  1   318     -6.01245    0.24899



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82520
  1 Mo   -0.00000    0.01205   -3.10732
  2 Mo    0.00000   -0.00258    2.34986
  3 O     2.47790    0.00262   -0.42185
  4 O    -2.47790    0.00262   -0.42185
  5 O     0.00000   -0.01728    2.27966
  6 O     0.00000   -0.00126   -3.06331
  7 Mo    0.00000   -0.17856    0.14426
  8 Mo   -0.00000    0.00675   -0.49301
  9 O     2.60189    0.00974   -0.22032
 10 O    -2.60189    0.00974   -0.22032
 11 O    -0.00000    0.00508    2.29836
 12 O    -0.00000    0.07526   -0.30731
 13 Mo   -0.00000    0.13677    0.49235
 14 Mo    0.00000   -0.00344    0.02366
 15 O     0.06208   -0.02098   -0.03359
 16 O    -0.06208   -0.02098   -0.03359
 17 O     0.00000   -0.63615   -4.31861
 18 O     0.00000   -0.09066    0.15247
 19 Mo    0.00000   -0.17731    0.28555
 20 Mo   -0.00000    0.57634    7.01865
 21 O     1.41502   -1.23480   -1.28534
 22 O    -1.41502   -1.23480   -1.28534
 23 O     0.00000   -0.07408   -0.62990
 24 O     0.00000   -0.00170    0.81439
 25 Mo   -0.00000    0.01074   -3.11520
 26 Mo    0.00000   -0.00104    2.33702
 27 O     2.47916   -0.00049   -0.42089
 28 O    -2.47916   -0.00049   -0.42089
 29 O    -0.00000    0.02336    2.28984
 30 O     0.00000   -0.01077   -3.02480
 31 Mo   -0.00000    0.21067    0.15298
 32 Mo    0.00000   -0.02406   -0.40323
 33 O     2.63248   -0.01218   -0.22496
 34 O    -2.63248   -0.01218   -0.22496
 35 O    -0.00000    0.06604    2.32840
 36 O     0.00000   -0.07735   -0.21097
 37 Mo   -0.00000    0.15034    1.01466
 38 Mo   -0.00000    0.01515    0.21609
 39 O     0.06122   -0.01183   -0.08713
 40 O    -0.06122   -0.01183   -0.08713
 41 O    -0.00000    0.20069   -5.78078
 42 O    -0.00000    0.07409   -0.24150
 43 Mo   -0.00000    0.10373    0.30214
 44 Mo   -0.00000    0.06122    9.40600
 45 O     1.74195   -0.47198   -1.54101
 46 O    -1.74195   -0.47198   -1.54101
 47 O    -0.00000    0.35751   -0.42369
 48 O    -0.00000    0.00595    0.84066
 49 Mo    0.00000   -0.03394   -3.10212
 50 Mo    0.00000   -0.00074    2.33272
 51 O     2.46884    0.00085   -0.42256
 52 O    -2.46884    0.00085   -0.42256
 53 O    -0.00000    0.00202    2.26948
 54 O    -0.00000    0.01218   -3.03039
 55 Mo    0.00000   -0.00954    0.37806
 56 Mo   -0.00000    0.02832   -0.39427
 57 O     2.60188    0.00121   -0.24601
 58 O    -2.60188    0.00121   -0.24601
 59 O     0.00000   -0.06321    2.33860
 60 O     0.00000   -0.04412   -0.32951
 61 Mo    0.00000   -0.11938    0.50729
 62 Mo    0.00000   -0.03897    0.16190
 63 O     0.07177    0.01291   -0.06001
 64 O    -0.07177    0.01291   -0.06001
 65 O     0.00000   -0.14361    0.04805
 66 O    -0.00000    0.01541   -0.37639
 67 Mo    0.00000   -0.14389    0.88277
 68 Mo   -0.00000    0.08065    1.18816
 69 O     1.25323    1.68487   -1.19675
 70 O    -1.25323    1.68487   -1.19675
 71 O     0.00000   -0.25107   -0.47285
 72 N    -0.00000    0.04648   -0.04632
 73 N     0.00000   -0.09550   -0.10174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.972579   24.164938    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063510   24.163786    ( 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  15:43:07  -4.80   +inf  -622.847039    3      1      
iter:   2  15:45:56  -4.67  -3.59  -622.844325    3      1      
iter:   3  15:48:46  -4.94  -2.85  -622.841267    3      1      
iter:   4  15:51:36  -5.30  -3.94  -622.840556    3      1      
iter:   5  15:54:26  -5.53  -3.81  -622.843307    2      1      
iter:   6  15:57:16  -6.37  -4.10  -622.841829    2      1      
iter:   7  16:00:00  -6.70  -4.73  -622.842164    2      1      
iter:   8  16:02:47  -6.87  -4.72  -622.841532    2      1      
iter:   9  16:05:37  -7.00  -4.57  -622.841694    2      1      
iter:  10  16:08:26  -7.15  -4.77  -622.842036    2      1      
iter:  11  16:11:16  -7.50  -4.84  -622.842037    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255885, -43.655305, -1.180687) |e|*Ang

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

Kinetic:       +222.814089
Potential:     -424.991689
External:        +0.000000
XC:            -432.366751
Entropy (-ST):   -1.353964
Local:          +12.379295
--------------------------
Free energy:   -623.519019
Extrapolated:  -622.842037

Fermi level: -5.98823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86795    0.05133
  0   316     -5.82187    0.03540
  0   317     -5.77952    0.02452
  0   318     -5.75367    0.01943

  1   315     -6.09437    0.33021
  1   316     -6.07078    0.30907
  1   317     -6.05192    0.29069
  1   318     -6.01229    0.24884



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82546
  1 Mo   -0.00000    0.01202   -3.10733
  2 Mo    0.00000   -0.00258    2.34981
  3 O     2.47768    0.00263   -0.42178
  4 O    -2.47768    0.00263   -0.42178
  5 O     0.00000   -0.01732    2.27976
  6 O     0.00000   -0.00128   -3.06290
  7 Mo    0.00000   -0.17861    0.14426
  8 Mo   -0.00000    0.00673   -0.49344
  9 O     2.60165    0.00974   -0.22030
 10 O    -2.60165    0.00974   -0.22030
 11 O    -0.00000    0.00507    2.29782
 12 O    -0.00000    0.07532   -0.30787
 13 Mo   -0.00000    0.13622    0.49089
 14 Mo    0.00000   -0.00349    0.02270
 15 O     0.06219   -0.02083   -0.03345
 16 O    -0.06219   -0.02083   -0.03345
 17 O     0.00000   -0.63916   -4.30287
 18 O     0.00000   -0.09066    0.15236
 19 Mo    0.00000   -0.17661    0.28392
 20 Mo   -0.00000    0.57536    7.06045
 21 O     1.41635   -1.23010   -1.28647
 22 O    -1.41635   -1.23010   -1.28647
 23 O     0.00000   -0.07266   -0.62921
 24 O     0.00000   -0.00170    0.81459
 25 Mo   -0.00000    0.01085   -3.11521
 26 Mo    0.00000   -0.00103    2.33701
 27 O     2.47893   -0.00050   -0.42081
 28 O    -2.47893   -0.00050   -0.42081
 29 O    -0.00000    0.02332    2.29011
 30 O     0.00000   -0.01074   -3.02442
 31 Mo   -0.00000    0.21074    0.15296
 32 Mo    0.00000   -0.02397   -0.40384
 33 O     2.63228   -0.01217   -0.22492
 34 O    -2.63228   -0.01217   -0.22492
 35 O    -0.00000    0.06604    2.32793
 36 O     0.00000   -0.07782   -0.21049
 37 Mo   -0.00000    0.15261    1.01353
 38 Mo   -0.00000    0.01522    0.21570
 39 O     0.06138   -0.01202   -0.08721
 40 O    -0.06138   -0.01202   -0.08721
 41 O    -0.00000    0.19993   -5.79330
 42 O    -0.00000    0.07425   -0.24135
 43 Mo   -0.00000    0.10039    0.30277
 44 Mo   -0.00000    0.06111    9.38212
 45 O     1.74207   -0.48274   -1.54112
 46 O    -1.74207   -0.48274   -1.54112
 47 O    -0.00000    0.35762   -0.42351
 48 O    -0.00000    0.00596    0.84090
 49 Mo    0.00000   -0.03402   -3.10215
 50 Mo    0.00000   -0.00074    2.33272
 51 O     2.46861    0.00084   -0.42248
 52 O    -2.46861    0.00084   -0.42248
 53 O    -0.00000    0.00210    2.26969
 54 O    -0.00000    0.01215   -3.03001
 55 Mo    0.00000   -0.00957    0.37801
 56 Mo   -0.00000    0.02821   -0.39468
 57 O     2.60169    0.00121   -0.24601
 58 O    -2.60169    0.00121   -0.24601
 59 O     0.00000   -0.06319    2.33800
 60 O     0.00000   -0.04396   -0.32989
 61 Mo    0.00000   -0.12014    0.50786
 62 Mo    0.00000   -0.03892    0.16132
 63 O     0.07193    0.01287   -0.06033
 64 O    -0.07193    0.01287   -0.06033
 65 O     0.00000   -0.14262    0.04600
 66 O    -0.00000    0.01539   -0.37645
 67 Mo    0.00000   -0.14341    0.88199
 68 Mo   -0.00000    0.08549    1.19235
 69 O     1.25777    1.69018   -1.20037
 70 O    -1.25777    1.69018   -1.20037
 71 O     0.00000   -0.25161   -0.47277
 72 N    -0.00000    0.06464   -0.10431
 73 N     0.00000   -0.10343   -0.05388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.971383   24.164757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063537   24.163489    ( 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  16:48:02  -5.17   +inf  -622.836866    3      1      
iter:   2  16:50:42  -3.73  -3.09  -623.173594    3      1      
iter:   3  16:53:32  -3.91  -2.38  -622.839618    3      1      
iter:   4  16:56:21  -4.79  -3.62  -622.842320    3      1      
iter:   5  16:59:11  -5.33  -4.28  -622.842706    2      1      
iter:   6  17:02:01  -5.59  -4.42  -622.842033    2      1      
iter:   7  17:04:50  -5.88  -4.94  -622.841846    2      1      
iter:   8  17:07:40  -6.19  -5.01  -622.841941    2      1      
iter:   9  17:10:30  -6.52  -5.33  -622.841769    2      1      
iter:  10  17:13:20  -6.92  -5.01  -622.842057    2      1      
iter:  11  17:16:02  -7.20  -4.99  -622.842018    2      1      
iter:  12  17:18:52  -7.41  -5.19  -622.841932    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255875, -43.659526, -1.180753) |e|*Ang

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

Kinetic:       +222.831422
Potential:     -425.004514
External:        +0.000000
XC:            -432.369781
Entropy (-ST):   -1.354074
Local:          +12.377977
--------------------------
Free energy:   -623.518969
Extrapolated:  -622.841932

Fermi level: -5.98828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86812    0.05138
  0   316     -5.82191    0.03539
  0   317     -5.77963    0.02454
  0   318     -5.75371    0.01942

  1   315     -6.09454    0.33031
  1   316     -6.07082    0.30906
  1   317     -6.05186    0.29058
  1   318     -6.01244    0.24893



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82510
  1 Mo   -0.00000    0.01203   -3.10710
  2 Mo    0.00000   -0.00259    2.34981
  3 O     2.47796    0.00263   -0.42168
  4 O    -2.47796    0.00263   -0.42168
  5 O     0.00000   -0.01735    2.27995
  6 O     0.00000   -0.00131   -3.06266
  7 Mo    0.00000   -0.17858    0.14445
  8 Mo   -0.00000    0.00675   -0.49319
  9 O     2.60182    0.00974   -0.22016
 10 O    -2.60182    0.00974   -0.22016
 11 O    -0.00000    0.00507    2.29845
 12 O    -0.00000    0.07536   -0.30720
 13 Mo   -0.00000    0.13638    0.49181
 14 Mo    0.00000   -0.00353    0.02333
 15 O     0.06219   -0.02086   -0.03314
 16 O    -0.06219   -0.02086   -0.03314
 17 O     0.00000   -0.64047   -4.29784
 18 O     0.00000   -0.09067    0.15258
 19 Mo    0.00000   -0.17673    0.28298
 20 Mo   -0.00000    0.57661    7.05100
 21 O     1.42007   -1.23141   -1.28913
 22 O    -1.42007   -1.23141   -1.28913
 23 O     0.00000   -0.07212   -0.62905
 24 O     0.00000   -0.00168    0.81420
 25 Mo   -0.00000    0.01089   -3.11498
 26 Mo    0.00000   -0.00104    2.33703
 27 O     2.47922   -0.00049   -0.42071
 28 O    -2.47922   -0.00049   -0.42071
 29 O    -0.00000    0.02333    2.29036
 30 O     0.00000   -0.01077   -3.02423
 31 Mo   -0.00000    0.21073    0.15316
 32 Mo    0.00000   -0.02396   -0.40370
 33 O     2.63248   -0.01218   -0.22479
 34 O    -2.63248   -0.01218   -0.22479
 35 O    -0.00000    0.06604    2.32860
 36 O     0.00000   -0.07758   -0.20955
 37 Mo   -0.00000    0.15280    1.01409
 38 Mo   -0.00000    0.01520    0.21640
 39 O     0.06133   -0.01206   -0.08688
 40 O    -0.06133   -0.01206   -0.08688
 41 O    -0.00000    0.19999   -5.79672
 42 O    -0.00000    0.07421   -0.24127
 43 Mo   -0.00000    0.10045    0.30326
 44 Mo   -0.00000    0.06151    9.38443
 45 O     1.74113   -0.48221   -1.54017
 46 O    -1.74113   -0.48221   -1.54017
 47 O    -0.00000    0.35793   -0.42347
 48 O    -0.00000    0.00597    0.84053
 49 Mo    0.00000   -0.03408   -3.10195
 50 Mo    0.00000   -0.00073    2.33275
 51 O     2.46890    0.00084   -0.42239
 52 O    -2.46890    0.00084   -0.42239
 53 O    -0.00000    0.00210    2.26988
 54 O    -0.00000    0.01219   -3.02983
 55 Mo    0.00000   -0.00957    0.37820
 56 Mo   -0.00000    0.02818   -0.39446
 57 O     2.60193    0.00120   -0.24585
 58 O    -2.60193    0.00120   -0.24585
 59 O     0.00000   -0.06318    2.33860
 60 O     0.00000   -0.04430   -0.32946
 61 Mo    0.00000   -0.12006    0.50894
 62 Mo    0.00000   -0.03887    0.16236
 63 O     0.07177    0.01292   -0.06009
 64 O    -0.07177    0.01292   -0.06009
 65 O     0.00000   -0.14281    0.04613
 66 O    -0.00000    0.01513   -0.37673
 67 Mo    0.00000   -0.14329    0.88286
 68 Mo   -0.00000    0.08509    1.19453
 69 O     1.25685    1.68964   -1.19933
 70 O    -1.25685    1.68964   -1.19933
 71 O     0.00000   -0.25220   -0.47272
 72 N    -0.00000    0.05997   -0.09621
 73 N     0.00000   -0.10138   -0.04909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.972229   24.164868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063645   24.163489    ( 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  17:44:55  -6.04   +inf  -622.841639    2      1      
iter:   2  17:47:45  -6.27  -4.35  -622.844072    2      1      
iter:   3  17:50:35  -6.35  -3.88  -622.841038    2      1      
iter:   4  17:53:25  -6.92  -4.23  -622.841914    2      1      
iter:   5  17:56:15  -7.24  -5.22  -622.842082    2      1      
iter:   6  17:59:06  -7.59  -5.12  -622.841953    2      1      

Converged after 6 iterations.

Dipole moment: (-59.255878, -43.656916, -1.180851) |e|*Ang

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

Kinetic:       +222.842196
Potential:     -425.014896
External:        +0.000000
XC:            -432.370824
Entropy (-ST):   -1.354103
Local:          +12.378622
--------------------------
Free energy:   -623.519004
Extrapolated:  -622.841953

Fermi level: -5.98825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86814    0.05139
  0   316     -5.82190    0.03540
  0   317     -5.77961    0.02454
  0   318     -5.75368    0.01942

  1   315     -6.09453    0.33032
  1   316     -6.07079    0.30906
  1   317     -6.05177    0.29052
  1   318     -6.01245    0.24898



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82526
  1 Mo   -0.00000    0.01203   -3.10699
  2 Mo    0.00000   -0.00260    2.35021
  3 O     2.47802    0.00263   -0.42165
  4 O    -2.47802    0.00263   -0.42165
  5 O     0.00000   -0.01736    2.28000
  6 O     0.00000   -0.00130   -3.06262
  7 Mo    0.00000   -0.17857    0.14439
  8 Mo   -0.00000    0.00676   -0.49320
  9 O     2.60183    0.00974   -0.22013
 10 O    -2.60183    0.00974   -0.22013
 11 O    -0.00000    0.00508    2.29820
 12 O    -0.00000    0.07547   -0.30725
 13 Mo   -0.00000    0.13641    0.49136
 14 Mo    0.00000   -0.00354    0.02302
 15 O     0.06211   -0.02084   -0.03353
 16 O    -0.06211   -0.02084   -0.03353
 17 O     0.00000   -0.63875   -4.30209
 18 O     0.00000   -0.09057    0.15237
 19 Mo    0.00000   -0.17709    0.28298
 20 Mo   -0.00000    0.57066    7.04669
 21 O     1.41833   -1.23182   -1.28691
 22 O    -1.41833   -1.23182   -1.28691
 23 O     0.00000   -0.07240   -0.62920
 24 O     0.00000   -0.00169    0.81438
 25 Mo   -0.00000    0.01086   -3.11486
 26 Mo    0.00000   -0.00103    2.33742
 27 O     2.47929   -0.00050   -0.42067
 28 O    -2.47929   -0.00050   -0.42067
 29 O    -0.00000    0.02334    2.29035
 30 O     0.00000   -0.01075   -3.02415
 31 Mo   -0.00000    0.21073    0.15312
 32 Mo    0.00000   -0.02400   -0.40371
 33 O     2.63249   -0.01218   -0.22475
 34 O    -2.63249   -0.01218   -0.22475
 35 O    -0.00000    0.06602    2.32828
 36 O     0.00000   -0.07748   -0.21002
 37 Mo   -0.00000    0.15274    1.01354
 38 Mo   -0.00000    0.01512    0.21584
 39 O     0.06129   -0.01205   -0.08728
 40 O    -0.06129   -0.01205   -0.08728
 41 O    -0.00000    0.20034   -5.79719
 42 O    -0.00000    0.07420   -0.24124
 43 Mo   -0.00000    0.10104    0.30273
 44 Mo   -0.00000    0.06124    9.38492
 45 O     1.74178   -0.48136   -1.54063
 46 O    -1.74178   -0.48136   -1.54063
 47 O    -0.00000    0.35822   -0.42391
 48 O    -0.00000    0.00597    0.84071
 49 Mo    0.00000   -0.03405   -3.10183
 50 Mo    0.00000   -0.00074    2.33313
 51 O     2.46896    0.00084   -0.42235
 52 O    -2.46896    0.00084   -0.42235
 53 O    -0.00000    0.00211    2.26991
 54 O    -0.00000    0.01216   -3.02975
 55 Mo    0.00000   -0.00958    0.37811
 56 Mo   -0.00000    0.02820   -0.39450
 57 O     2.60192    0.00120   -0.24584
 58 O    -2.60192    0.00120   -0.24584
 59 O     0.00000   -0.06317    2.33836
 60 O     0.00000   -0.04425   -0.32957
 61 Mo    0.00000   -0.12011    0.50819
 62 Mo    0.00000   -0.03879    0.16188
 63 O     0.07185    0.01291   -0.06049
 64 O    -0.07185    0.01291   -0.06049
 65 O     0.00000   -0.14319    0.04671
 66 O    -0.00000    0.01513   -0.37672
 67 Mo    0.00000   -0.14329    0.88269
 68 Mo   -0.00000    0.08483    1.19334
 69 O     1.25700    1.68945   -1.19914
 70 O    -1.25700    1.68945   -1.19914
 71 O     0.00000   -0.25229   -0.47302
 72 N    -0.00000    0.09147   -0.09239
 73 N     0.00000   -0.09908   -0.04817

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.977076   24.166956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064493   24.162369    ( 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  18:41:20  -4.47   +inf  -622.846412    2      1      
iter:   2  18:44:02  -4.65  -3.63  -622.843064    3      1      
iter:   3  18:46:52  -4.90  -2.88  -622.840149    3      1      
iter:   4  18:49:41  -5.12  -3.83  -622.842831    3      1      
iter:   5  18:52:31  -5.63  -4.02  -622.843257    2      1      
iter:   6  18:55:22  -6.15  -4.14  -622.841765    2      1      
iter:   7  18:58:11  -6.27  -4.51  -622.842757    2      1      
iter:   8  19:01:01  -6.31  -4.31  -622.841334    2      1      
iter:   9  19:03:51  -6.58  -4.35  -622.841792    2      1      
iter:  10  19:06:34  -6.89  -4.77  -622.842175    2      1      
iter:  11  19:09:21  -7.32  -4.95  -622.842014    2      1      
iter:  12  19:12:11  -7.50  -4.94  -622.842102    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255871, -43.640629, -1.181056) |e|*Ang

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

Kinetic:       +222.864820
Potential:     -425.035938
External:        +0.000000
XC:            -432.373163
Entropy (-ST):   -1.353849
Local:          +12.379103
--------------------------
Free energy:   -623.519026
Extrapolated:  -622.842102

Fermi level: -5.98859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86834    0.05134
  0   316     -5.82235    0.03543
  0   317     -5.77990    0.02453
  0   318     -5.75397    0.01942

  1   315     -6.09479    0.33026
  1   316     -6.07125    0.30918
  1   317     -6.05195    0.29036
  1   318     -6.01267    0.24886



Forces in eV/Ang:
  0 O    -0.00000    0.00167    0.82530
  1 Mo   -0.00000    0.01204   -3.10738
  2 Mo    0.00000   -0.00259    2.34968
  3 O     2.47765    0.00262   -0.42191
  4 O    -2.47765    0.00262   -0.42191
  5 O     0.00000   -0.01729    2.27952
  6 O     0.00000   -0.00123   -3.06338
  7 Mo    0.00000   -0.17860    0.14405
  8 Mo   -0.00000    0.00690   -0.49354
  9 O     2.60179    0.00976   -0.22034
 10 O    -2.60179    0.00976   -0.22034
 11 O    -0.00000    0.00505    2.29816
 12 O    -0.00000    0.07540   -0.30718
 13 Mo   -0.00000    0.13505    0.48944
 14 Mo    0.00000   -0.00356    0.02255
 15 O     0.06216   -0.02086   -0.03317
 16 O    -0.06216   -0.02086   -0.03317
 17 O     0.00000   -0.63266   -4.30554
 18 O     0.00000   -0.09075    0.15327
 19 Mo    0.00000   -0.17667    0.28742
 20 Mo   -0.00000    0.54732    7.08930
 21 O     1.40456   -1.22820   -1.27806
 22 O    -1.40456   -1.22820   -1.27806
 23 O     0.00000   -0.07485   -0.62950
 24 O     0.00000   -0.00171    0.81449
 25 Mo   -0.00000    0.01073   -3.11534
 26 Mo    0.00000   -0.00104    2.33690
 27 O     2.47891   -0.00050   -0.42094
 28 O    -2.47891   -0.00050   -0.42094
 29 O    -0.00000    0.02336    2.28967
 30 O     0.00000   -0.01073   -3.02497
 31 Mo   -0.00000    0.21066    0.15274
 32 Mo    0.00000   -0.02423   -0.40334
 33 O     2.63245   -0.01222   -0.22499
 34 O    -2.63245   -0.01222   -0.22499
 35 O    -0.00000    0.06607    2.32814
 36 O     0.00000   -0.07763   -0.21082
 37 Mo   -0.00000    0.15236    1.01577
 38 Mo   -0.00000    0.01509    0.21657
 39 O     0.06136   -0.01214   -0.08720
 40 O    -0.06136   -0.01214   -0.08720
 41 O    -0.00000    0.20214   -5.80849
 42 O    -0.00000    0.07433   -0.24212
 43 Mo   -0.00000    0.10220    0.30060
 44 Mo   -0.00000    0.05790    9.36690
 45 O     1.74663   -0.48104   -1.54362
 46 O    -1.74663   -0.48104   -1.54362
 47 O    -0.00000    0.35788   -0.42340
 48 O    -0.00000    0.00594    0.84074
 49 Mo    0.00000   -0.03392   -3.10224
 50 Mo    0.00000   -0.00072    2.33255
 51 O     2.46860    0.00085   -0.42262
 52 O    -2.46860    0.00085   -0.42262
 53 O    -0.00000    0.00207    2.26928
 54 O    -0.00000    0.01212   -3.03046
 55 Mo    0.00000   -0.00951    0.37785
 56 Mo   -0.00000    0.02827   -0.39467
 57 O     2.60171    0.00127   -0.24606
 58 O    -2.60171    0.00127   -0.24606
 59 O     0.00000   -0.06322    2.33839
 60 O     0.00000   -0.04336   -0.32931
 61 Mo    0.00000   -0.12054    0.50924
 62 Mo    0.00000   -0.03873    0.16091
 63 O     0.07184    0.01306   -0.06046
 64 O    -0.07184    0.01306   -0.06046
 65 O     0.00000   -0.14339    0.04857
 66 O    -0.00000    0.01613   -0.37584
 67 Mo    0.00000   -0.14413    0.88260
 68 Mo   -0.00000    0.08418    1.18757
 69 O     1.26027    1.69403   -1.20146
 70 O    -1.26027    1.69403   -1.20146
 71 O     0.00000   -0.25051   -0.47251
 72 N    -0.00000    0.04742   -0.15292
 73 N     0.00000   -0.10417   -0.01749

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.974073   24.164981    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064037   24.163402    ( 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  19:57:44  -4.71   +inf  -622.837110    2      1      
iter:   2  20:00:33  -4.00  -3.25  -623.031922    3      1      
iter:   3  20:03:23  -4.22  -2.51  -622.843067    3      1      
iter:   4  20:06:07  -5.02  -4.12  -622.843761    2      1      
iter:   5  20:08:54  -5.18  -3.95  -622.841470    2      1      
iter:   6  20:11:44  -5.67  -4.45  -622.841808    2      1      
iter:   7  20:14:33  -6.11  -4.57  -622.842324    2      1      
iter:   8  20:17:23  -6.42  -4.62  -622.842432    2      1      
iter:   9  20:20:13  -6.44  -4.59  -622.841931    2      1      
iter:  10  20:23:02  -6.77  -4.86  -622.842269    2      1      
iter:  11  20:25:51  -7.02  -4.87  -622.841978    2      1      
iter:  12  20:28:33  -7.46  -5.09  -622.842094    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255882, -43.650144, -1.180795) |e|*Ang

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

Kinetic:       +222.878131
Potential:     -425.042532
External:        +0.000000
XC:            -432.378155
Entropy (-ST):   -1.353971
Local:          +12.377448
--------------------------
Free energy:   -623.519080
Extrapolated:  -622.842094

Fermi level: -5.98838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86819    0.05136
  0   316     -5.82209    0.03542
  0   317     -5.77971    0.02453
  0   318     -5.75381    0.01942

  1   315     -6.09462    0.33029
  1   316     -6.07096    0.30910
  1   317     -6.05186    0.29048
  1   318     -6.01251    0.24890



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82505
  1 Mo   -0.00000    0.01204   -3.10708
  2 Mo    0.00000   -0.00259    2.34995
  3 O     2.47790    0.00262   -0.42164
  4 O    -2.47790    0.00262   -0.42164
  5 O     0.00000   -0.01733    2.27989
  6 O     0.00000   -0.00128   -3.06265
  7 Mo    0.00000   -0.17857    0.14443
  8 Mo   -0.00000    0.00681   -0.49309
  9 O     2.60187    0.00974   -0.22017
 10 O    -2.60187    0.00974   -0.22017
 11 O    -0.00000    0.00507    2.29859
 12 O    -0.00000    0.07550   -0.30701
 13 Mo   -0.00000    0.13631    0.49195
 14 Mo    0.00000   -0.00356    0.02351
 15 O     0.06202   -0.02091   -0.03333
 16 O    -0.06202   -0.02091   -0.03333
 17 O     0.00000   -0.63757   -4.30564
 18 O     0.00000   -0.09072    0.15259
 19 Mo    0.00000   -0.17679    0.28426
 20 Mo   -0.00000    0.57898    7.04925
 21 O     1.41598   -1.23225   -1.28765
 22 O    -1.41598   -1.23225   -1.28765
 23 O     0.00000   -0.07309   -0.62941
 24 O     0.00000   -0.00169    0.81419
 25 Mo   -0.00000    0.01082   -3.11501
 26 Mo    0.00000   -0.00105    2.33714
 27 O     2.47916   -0.00049   -0.42067
 28 O    -2.47916   -0.00049   -0.42067
 29 O    -0.00000    0.02336    2.29015
 30 O     0.00000   -0.01076   -3.02422
 31 Mo   -0.00000    0.21069    0.15313
 32 Mo    0.00000   -0.02408   -0.40332
 33 O     2.63252   -0.01218   -0.22482
 34 O    -2.63252   -0.01218   -0.22482
 35 O    -0.00000    0.06605    2.32871
 36 O     0.00000   -0.07738   -0.21010
 37 Mo   -0.00000    0.15161    1.01558
 38 Mo   -0.00000    0.01516    0.21649
 39 O     0.06121   -0.01202   -0.08722
 40 O    -0.06121   -0.01202   -0.08722
 41 O    -0.00000    0.20107   -5.79912
 42 O    -0.00000    0.07438   -0.24175
 43 Mo   -0.00000    0.10189    0.30239
 44 Mo   -0.00000    0.05979    9.38728
 45 O     1.74202   -0.47900   -1.54089
 46 O    -1.74202   -0.47900   -1.54089
 47 O    -0.00000    0.35773   -0.42360
 48 O    -0.00000    0.00595    0.84050
 49 Mo    0.00000   -0.03401   -3.10194
 50 Mo    0.00000   -0.00072    2.33283
 51 O     2.46885    0.00084   -0.42235
 52 O    -2.46885    0.00084   -0.42235
 53 O    -0.00000    0.00207    2.26969
 54 O    -0.00000    0.01220   -3.02979
 55 Mo    0.00000   -0.00954    0.37823
 56 Mo   -0.00000    0.02823   -0.39428
 57 O     2.60189    0.00122   -0.24585
 58 O    -2.60189    0.00122   -0.24585
 59 O     0.00000   -0.06321    2.33885
 60 O     0.00000   -0.04429   -0.32938
 61 Mo    0.00000   -0.11992    0.50897
 62 Mo    0.00000   -0.03880    0.16207
 63 O     0.07178    0.01298   -0.06035
 64 O    -0.07178    0.01298   -0.06035
 65 O     0.00000   -0.14277    0.04771
 66 O    -0.00000    0.01554   -0.37642
 67 Mo    0.00000   -0.14381    0.88266
 68 Mo   -0.00000    0.08221    1.18841
 69 O     1.25688    1.68951   -1.19910
 70 O    -1.25688    1.68951   -1.19910
 71 O     0.00000   -0.25160   -0.47268
 72 N    -0.00000    0.06774   -0.08277
 73 N     0.00000   -0.10417   -0.05061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973568   24.164828    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063954   24.163543    ( 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  21:05:02  -5.99   +inf  -622.839391    2      1      
iter:   2  21:07:51  -4.87  -3.69  -622.879709    2      1      
iter:   3  21:10:40  -5.05  -2.95  -622.842443    3      1      
iter:   4  21:13:30  -5.73  -4.29  -622.842336    2      1      
iter:   5  21:16:19  -6.14  -4.73  -622.842052    2      1      
iter:   6  21:19:09  -6.48  -5.21  -622.841904    2      1      
iter:   7  21:21:58  -6.93  -5.03  -622.842082    2      1      
iter:   8  21:24:39  -7.19  -5.42  -622.842032    2      1      
iter:   9  21:27:28  -7.56  -5.74  -622.842063    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255877, -43.651942, -1.180760) |e|*Ang

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

Kinetic:       +222.874966
Potential:     -425.041473
External:        +0.000000
XC:            -432.377242
Entropy (-ST):   -1.353998
Local:          +12.378684
--------------------------
Free energy:   -623.519063
Extrapolated:  -622.842063

Fermi level: -5.98830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86811    0.05136
  0   316     -5.82200    0.03541
  0   317     -5.77963    0.02453
  0   318     -5.75373    0.01943

  1   315     -6.09454    0.33029
  1   316     -6.07087    0.30908
  1   317     -6.05182    0.29052
  1   318     -6.01243    0.24891



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82516
  1 Mo   -0.00000    0.01204   -3.10714
  2 Mo    0.00000   -0.00259    2.34984
  3 O     2.47787    0.00262   -0.42169
  4 O    -2.47787    0.00262   -0.42169
  5 O     0.00000   -0.01732    2.28003
  6 O     0.00000   -0.00128   -3.06267
  7 Mo    0.00000   -0.17857    0.14461
  8 Mo   -0.00000    0.00679   -0.49298
  9 O     2.60181    0.00975   -0.21993
 10 O    -2.60181    0.00975   -0.21993
 11 O    -0.00000    0.00508    2.29842
 12 O    -0.00000    0.07550   -0.30710
 13 Mo   -0.00000    0.13639    0.49170
 14 Mo    0.00000   -0.00356    0.02332
 15 O     0.06211   -0.02089   -0.03317
 16 O    -0.06211   -0.02089   -0.03317
 17 O     0.00000   -0.63802   -4.30625
 18 O     0.00000   -0.09071    0.15262
 19 Mo    0.00000   -0.17677    0.28447
 20 Mo   -0.00000    0.57361    7.05038
 21 O     1.41567   -1.23175   -1.28635
 22 O    -1.41567   -1.23175   -1.28635
 23 O     0.00000   -0.07317   -0.62939
 24 O     0.00000   -0.00169    0.81429
 25 Mo   -0.00000    0.01082   -3.11504
 26 Mo    0.00000   -0.00104    2.33703
 27 O     2.47913   -0.00049   -0.42072
 28 O    -2.47913   -0.00049   -0.42072
 29 O    -0.00000    0.02335    2.29035
 30 O     0.00000   -0.01075   -3.02421
 31 Mo   -0.00000    0.21070    0.15332
 32 Mo    0.00000   -0.02404   -0.40328
 33 O     2.63246   -0.01219   -0.22456
 34 O    -2.63246   -0.01219   -0.22456
 35 O    -0.00000    0.06604    2.32850
 36 O     0.00000   -0.07752   -0.21015
 37 Mo   -0.00000    0.15170    1.01501
 38 Mo   -0.00000    0.01514    0.21623
 39 O     0.06127   -0.01205   -0.08701
 40 O    -0.06127   -0.01205   -0.08701
 41 O    -0.00000    0.20085   -5.79628
 42 O    -0.00000    0.07421   -0.24152
 43 Mo   -0.00000    0.10156    0.30236
 44 Mo   -0.00000    0.06047    9.38450
 45 O     1.74237   -0.47950   -1.54082
 46 O    -1.74237   -0.47950   -1.54082
 47 O    -0.00000    0.35774   -0.42354
 48 O    -0.00000    0.00596    0.84060
 49 Mo    0.00000   -0.03402   -3.10198
 50 Mo    0.00000   -0.00073    2.33273
 51 O     2.46882    0.00084   -0.42240
 52 O    -2.46882    0.00084   -0.42240
 53 O    -0.00000    0.00208    2.26991
 54 O    -0.00000    0.01217   -3.02979
 55 Mo    0.00000   -0.00955    0.37838
 56 Mo   -0.00000    0.02821   -0.39419
 57 O     2.60185    0.00122   -0.24562
 58 O    -2.60185    0.00122   -0.24562
 59 O     0.00000   -0.06320    2.33862
 60 O     0.00000   -0.04424   -0.32938
 61 Mo    0.00000   -0.11991    0.50864
 62 Mo    0.00000   -0.03880    0.16188
 63 O     0.07180    0.01298   -0.06020
 64 O    -0.07180    0.01298   -0.06020
 65 O     0.00000   -0.14299    0.04705
 66 O    -0.00000    0.01553   -0.37649
 67 Mo    0.00000   -0.14353    0.88259
 68 Mo   -0.00000    0.08394    1.19097
 69 O     1.25733    1.68975   -1.19938
 70 O    -1.25733    1.68975   -1.19938
 71 O     0.00000   -0.25159   -0.47271
 72 N    -0.00000    0.05581   -0.09297
 73 N     0.00000   -0.10354   -0.04873

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973151   24.164615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063948   24.163629    ( 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  21:47:33  -6.11   +inf  -622.839439    2      1      
iter:   2  21:50:23  -4.92  -3.72  -622.876369    2      1      
iter:   3  21:53:12  -5.01  -2.97  -622.842125    3      1      
iter:   4  21:56:01  -5.72  -4.34  -622.842129    2      1      
iter:   5  21:58:51  -6.21  -5.04  -622.842102    2      1      
iter:   6  22:01:35  -6.55  -5.17  -622.841959    2      1      
iter:   7  22:04:24  -7.00  -5.32  -622.842070    2      1      
iter:   8  22:07:14  -7.32  -5.49  -622.842061    1      1      
iter:   9  22:10:03  -7.63  -5.59  -622.842070    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255876, -43.653360, -1.180711) |e|*Ang

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

Kinetic:       +222.874611
Potential:     -425.040370
External:        +0.000000
XC:            -432.377434
Entropy (-ST):   -1.353961
Local:          +12.378104
--------------------------
Free energy:   -623.519050
Extrapolated:  -622.842070

Fermi level: -5.98828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86806    0.05135
  0   316     -5.82198    0.03541
  0   317     -5.77960    0.02453
  0   318     -5.75372    0.01943

  1   315     -6.09451    0.33028
  1   316     -6.07085    0.30908
  1   317     -6.05185    0.29057
  1   318     -6.01239    0.24888



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82518
  1 Mo   -0.00000    0.01203   -3.10721
  2 Mo    0.00000   -0.00259    2.34976
  3 O     2.47782    0.00263   -0.42172
  4 O    -2.47782    0.00263   -0.42172
  5 O     0.00000   -0.01733    2.27997
  6 O     0.00000   -0.00128   -3.06269
  7 Mo    0.00000   -0.17858    0.14455
  8 Mo   -0.00000    0.00677   -0.49307
  9 O     2.60182    0.00974   -0.21995
 10 O    -2.60182    0.00974   -0.21995
 11 O    -0.00000    0.00508    2.29855
 12 O    -0.00000    0.07550   -0.30710
 13 Mo   -0.00000    0.13649    0.49182
 14 Mo    0.00000   -0.00355    0.02332
 15 O     0.06213   -0.02088   -0.03315
 16 O    -0.06213   -0.02088   -0.03315
 17 O     0.00000   -0.63855   -4.30584
 18 O     0.00000   -0.09070    0.15267
 19 Mo    0.00000   -0.17688    0.28411
 20 Mo   -0.00000    0.57582    7.04626
 21 O     1.41732   -1.23224   -1.28759
 22 O    -1.41732   -1.23224   -1.28759
 23 O     0.00000   -0.07297   -0.62937
 24 O     0.00000   -0.00169    0.81430
 25 Mo   -0.00000    0.01084   -3.11511
 26 Mo    0.00000   -0.00104    2.33695
 27 O     2.47908   -0.00049   -0.42075
 28 O    -2.47908   -0.00049   -0.42075
 29 O    -0.00000    0.02334    2.29029
 30 O     0.00000   -0.01075   -3.02423
 31 Mo   -0.00000    0.21071    0.15328
 32 Mo    0.00000   -0.02402   -0.40342
 33 O     2.63247   -0.01218   -0.22458
 34 O    -2.63247   -0.01218   -0.22458
 35 O    -0.00000    0.06603    2.32870
 36 O     0.00000   -0.07754   -0.21003
 37 Mo   -0.00000    0.15182    1.01483
 38 Mo   -0.00000    0.01516    0.21609
 39 O     0.06129   -0.01204   -0.08696
 40 O    -0.06129   -0.01204   -0.08696
 41 O    -0.00000    0.20091   -5.79579
 42 O    -0.00000    0.07422   -0.24141
 43 Mo   -0.00000    0.10147    0.30264
 44 Mo   -0.00000    0.06033    9.38635
 45 O     1.74191   -0.47949   -1.54071
 46 O    -1.74191   -0.47949   -1.54071
 47 O    -0.00000    0.35770   -0.42353
 48 O    -0.00000    0.00596    0.84062
 49 Mo    0.00000   -0.03403   -3.10205
 50 Mo    0.00000   -0.00073    2.33265
 51 O     2.46876    0.00084   -0.42243
 52 O    -2.46876    0.00084   -0.42243
 53 O    -0.00000    0.00208    2.26985
 54 O    -0.00000    0.01217   -3.02982
 55 Mo    0.00000   -0.00956    0.37833
 56 Mo   -0.00000    0.02822   -0.39430
 57 O     2.60187    0.00121   -0.24564
 58 O    -2.60187    0.00121   -0.24564
 59 O     0.00000   -0.06319    2.33879
 60 O     0.00000   -0.04425   -0.32935
 61 Mo    0.00000   -0.11996    0.50859
 62 Mo    0.00000   -0.03883    0.16188
 63 O     0.07182    0.01296   -0.06011
 64 O    -0.07182    0.01296   -0.06011
 65 O     0.00000   -0.14294    0.04696
 66 O    -0.00000    0.01546   -0.37649
 67 Mo    0.00000   -0.14347    0.88270
 68 Mo   -0.00000    0.08360    1.19145
 69 O     1.25710    1.68946   -1.19926
 70 O    -1.25710    1.68946   -1.19926
 71 O     0.00000   -0.25169   -0.47272
 72 N    -0.00000    0.06014   -0.08568
 73 N     0.00000   -0.10218   -0.05275

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973839   24.164262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064005   24.164033    ( 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  22:38:10  -5.62   +inf  -622.838225    2      1      
iter:   2  22:40:52  -4.47  -3.49  -622.919633    3      1      
iter:   3  22:43:43  -4.61  -2.75  -622.842596    3      1      
iter:   4  22:46:33  -5.32  -4.18  -622.842486    2      1      
iter:   5  22:49:23  -5.79  -4.54  -622.842198    2      1      
iter:   6  22:52:14  -6.09  -4.86  -622.841883    2      1      
iter:   7  22:55:04  -6.59  -4.94  -622.842106    2      1      
iter:   8  22:57:54  -6.91  -5.28  -622.842121    2      1      
iter:   9  23:00:44  -7.19  -5.28  -622.842146    2      1      
iter:  10  23:03:35  -7.35  -5.21  -622.842019    2      1      
iter:  11  23:06:17  -7.81  -5.41  -622.842108    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255875, -43.651012, -1.180661) |e|*Ang

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

Kinetic:       +222.893056
Potential:     -425.056207
External:        +0.000000
XC:            -432.380054
Entropy (-ST):   -1.353967
Local:          +12.378080
--------------------------
Free energy:   -623.519092
Extrapolated:  -622.842108

Fermi level: -5.98821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86801    0.05136
  0   316     -5.82191    0.03541
  0   317     -5.77951    0.02453
  0   318     -5.75366    0.01943

  1   315     -6.09442    0.33026
  1   316     -6.07075    0.30906
  1   317     -6.05178    0.29057
  1   318     -6.01233    0.24890



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82516
  1 Mo   -0.00000    0.01204   -3.10707
  2 Mo    0.00000   -0.00259    2.35004
  3 O     2.47788    0.00262   -0.42165
  4 O    -2.47788    0.00262   -0.42165
  5 O     0.00000   -0.01731    2.27992
  6 O     0.00000   -0.00128   -3.06268
  7 Mo    0.00000   -0.17857    0.14432
  8 Mo   -0.00000    0.00677   -0.49307
  9 O     2.60178    0.00975   -0.22013
 10 O    -2.60178    0.00975   -0.22013
 11 O    -0.00000    0.00508    2.29835
 12 O    -0.00000    0.07546   -0.30722
 13 Mo   -0.00000    0.13671    0.49198
 14 Mo    0.00000   -0.00352    0.02339
 15 O     0.06209   -0.02089   -0.03346
 16 O    -0.06209   -0.02089   -0.03346
 17 O     0.00000   -0.63766   -4.31119
 18 O     0.00000   -0.09068    0.15250
 19 Mo    0.00000   -0.17710    0.28448
 20 Mo   -0.00000    0.57607    7.03457
 21 O     1.41690   -1.23340   -1.28718
 22 O    -1.41690   -1.23340   -1.28718
 23 O     0.00000   -0.07327   -0.62956
 24 O     0.00000   -0.00169    0.81430
 25 Mo   -0.00000    0.01081   -3.11497
 26 Mo    0.00000   -0.00104    2.33722
 27 O     2.47914   -0.00049   -0.42068
 28 O    -2.47914   -0.00049   -0.42068
 29 O    -0.00000    0.02335    2.29019
 30 O     0.00000   -0.01077   -3.02422
 31 Mo   -0.00000    0.21070    0.15304
 32 Mo    0.00000   -0.02403   -0.40339
 33 O     2.63241   -0.01218   -0.22476
 34 O    -2.63241   -0.01218   -0.22476
 35 O    -0.00000    0.06605    2.32848
 36 O     0.00000   -0.07743   -0.21044
 37 Mo   -0.00000    0.15126    1.01472
 38 Mo   -0.00000    0.01515    0.21597
 39 O     0.06124   -0.01201   -0.08720
 40 O    -0.06124   -0.01201   -0.08720
 41 O    -0.00000    0.20118   -5.79219
 42 O    -0.00000    0.07416   -0.24145
 43 Mo   -0.00000    0.10211    0.30250
 44 Mo   -0.00000    0.06026    9.39122
 45 O     1.74200   -0.47722   -1.54114
 46 O    -1.74200   -0.47722   -1.54114
 47 O    -0.00000    0.35759   -0.42352
 48 O    -0.00000    0.00596    0.84060
 49 Mo    0.00000   -0.03400   -3.10191
 50 Mo    0.00000   -0.00073    2.33292
 51 O     2.46882    0.00084   -0.42237
 52 O    -2.46882    0.00084   -0.42237
 53 O    -0.00000    0.00206    2.26975
 54 O    -0.00000    0.01219   -3.02981
 55 Mo    0.00000   -0.00956    0.37810
 56 Mo   -0.00000    0.02824   -0.39431
 57 O     2.60182    0.00121   -0.24581
 58 O    -2.60182    0.00121   -0.24581
 59 O     0.00000   -0.06321    2.33860
 60 O     0.00000   -0.04424   -0.32952
 61 Mo    0.00000   -0.11983    0.50805
 62 Mo    0.00000   -0.03886    0.16181
 63 O     0.07177    0.01295   -0.06028
 64 O    -0.07177    0.01295   -0.06028
 65 O     0.00000   -0.14324    0.04731
 66 O    -0.00000    0.01546   -0.37647
 67 Mo    0.00000   -0.14359    0.88271
 68 Mo   -0.00000    0.08253    1.19026
 69 O     1.25636    1.68838   -1.19875
 70 O    -1.25636    1.68838   -1.19875
 71 O     0.00000   -0.25147   -0.47267
 72 N    -0.00000    0.06556   -0.06923
 73 N     0.00000   -0.10058   -0.06466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.975363   24.161106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063947   24.166803    ( 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  23:40:02  -4.37   +inf  -622.838103    3      1      
iter:   2  23:42:48  -4.17  -3.33  -622.970935    3      1      
iter:   3  23:45:35  -4.45  -2.61  -622.843540    3      1      
iter:   4  23:48:25  -4.89  -3.90  -622.843993    3      1      
iter:   5  23:51:15  -5.28  -3.62  -622.841075    3      1      
iter:   6  23:54:06  -5.76  -4.31  -622.841071    2      1      
iter:   7  23:56:56  -6.25  -4.24  -622.842394    2      1      
iter:   8  23:59:45  -6.54  -4.40  -622.842113    2      1      
iter:   9  00:02:29  -6.45  -4.58  -622.842014    2      1      
iter:  10  00:05:18  -6.44  -4.79  -622.841653    2      1      
iter:  11  00:08:08  -7.04  -4.78  -622.842047    2      1      
iter:  12  00:10:58  -7.33  -4.79  -622.841836    2      1      
iter:  13  00:13:48  -7.62  -4.97  -622.841846    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255870, -43.644897, -1.180382) |e|*Ang

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

Kinetic:       +222.998031
Potential:     -425.140396
External:        +0.000000
XC:            -432.398113
Entropy (-ST):   -1.354181
Local:          +12.375724
--------------------------
Free energy:   -623.518936
Extrapolated:  -622.841846

Fermi level: -5.98795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86776    0.05136
  0   316     -5.82178    0.03545
  0   317     -5.77923    0.02452
  0   318     -5.75352    0.01945

  1   315     -6.09421    0.33030
  1   316     -6.07039    0.30896
  1   317     -6.05169    0.29074
  1   318     -6.01211    0.24894



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82506
  1 Mo   -0.00000    0.01206   -3.10727
  2 Mo    0.00000   -0.00257    2.34992
  3 O     2.47786    0.00261   -0.42183
  4 O    -2.47786    0.00261   -0.42183
  5 O     0.00000   -0.01726    2.27964
  6 O     0.00000   -0.00128   -3.06306
  7 Mo    0.00000   -0.17856    0.14426
  8 Mo   -0.00000    0.00669   -0.49284
  9 O     2.60192    0.00972   -0.22038
 10 O    -2.60192    0.00972   -0.22038
 11 O    -0.00000    0.00509    2.29845
 12 O    -0.00000    0.07544   -0.30743
 13 Mo   -0.00000    0.13807    0.49436
 14 Mo    0.00000   -0.00338    0.02415
 15 O     0.06205   -0.02098   -0.03395
 16 O    -0.06205   -0.02098   -0.03395
 17 O     0.00000   -0.63744   -4.33761
 18 O     0.00000   -0.09066    0.15231
 19 Mo    0.00000   -0.17758    0.28520
 20 Mo   -0.00000    0.60179    6.96492
 21 O     1.42186   -1.24095   -1.29189
 22 O    -1.42186   -1.24095   -1.29189
 23 O     0.00000   -0.07382   -0.63037
 24 O     0.00000   -0.00170    0.81425
 25 Mo   -0.00000    0.01072   -3.11514
 26 Mo    0.00000   -0.00105    2.33703
 27 O     2.47912   -0.00048   -0.42086
 28 O    -2.47912   -0.00048   -0.42086
 29 O    -0.00000    0.02338    2.28980
 30 O     0.00000   -0.01079   -3.02453
 31 Mo   -0.00000    0.21067    0.15303
 32 Mo    0.00000   -0.02398   -0.40315
 33 O     2.63244   -0.01215   -0.22499
 34 O    -2.63244   -0.01215   -0.22499
 35 O    -0.00000    0.06605    2.32859
 36 O     0.00000   -0.07713   -0.21155
 37 Mo   -0.00000    0.14822    1.01513
 38 Mo   -0.00000    0.01530    0.21539
 39 O     0.06118   -0.01178   -0.08732
 40 O    -0.06118   -0.01178   -0.08732
 41 O    -0.00000    0.20144   -5.76556
 42 O    -0.00000    0.07415   -0.24116
 43 Mo   -0.00000    0.10505    0.30320
 44 Mo   -0.00000    0.06093    9.42519
 45 O     1.73965   -0.46433   -1.53980
 46 O    -1.73965   -0.46433   -1.53980
 47 O    -0.00000    0.35675   -0.42350
 48 O    -0.00000    0.00596    0.84053
 49 Mo    0.00000   -0.03394   -3.10204
 50 Mo    0.00000   -0.00073    2.33276
 51 O     2.46880    0.00084   -0.42255
 52 O    -2.46880    0.00084   -0.42255
 53 O     0.00000    0.00197    2.26945
 54 O    -0.00000    0.01222   -3.03015
 55 Mo    0.00000   -0.00954    0.37816
 56 Mo   -0.00000    0.02834   -0.39411
 57 O     2.60191    0.00120   -0.24605
 58 O    -2.60191    0.00120   -0.24605
 59 O     0.00000   -0.06323    2.33873
 60 O     0.00000   -0.04475   -0.32994
 61 Mo    0.00000   -0.11883    0.50612
 62 Mo    0.00000   -0.03923    0.16196
 63 O     0.07180    0.01290   -0.05993
 64 O    -0.07180    0.01290   -0.05993
 65 O     0.00000   -0.14379    0.04861
 66 O    -0.00000    0.01519   -0.37631
 67 Mo    0.00000   -0.14384    0.88243
 68 Mo   -0.00000    0.07630    1.18465
 69 O     1.25058    1.68025   -1.19421
 70 O    -1.25058    1.68025   -1.19421
 71 O     0.00000   -0.25109   -0.47277
 72 N    -0.00000    0.05432    0.04082
 73 N     0.00000   -0.09624   -0.15856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.976223   24.166877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064219   24.162490    ( 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  00:49:51  -3.96   +inf  -622.847927    3      1      
iter:   2  00:52:23  -4.52  -3.49  -622.839700    3      1      
iter:   3  00:54:55  -4.74  -2.99  -622.852682    3      1      
iter:   4  00:57:27  -4.64  -3.34  -622.841114    3      1      
iter:   5  01:00:00  -4.95  -3.28  -622.845674    3      1      
iter:   6  01:02:32  -5.55  -3.73  -622.841458    2      1      
iter:   7  01:05:04  -5.84  -4.23  -622.840949    2      1      
iter:   8  01:07:36  -6.00  -4.16  -622.840892    2      1      
iter:   9  01:10:09  -6.16  -4.13  -622.842093    2      1      
iter:  10  01:12:41  -6.55  -4.74  -622.841945    2      1      
iter:  11  01:15:13  -6.82  -4.93  -622.842175    2      1      
iter:  12  01:17:46  -7.32  -4.83  -622.841904    2      1      
iter:  13  01:20:18  -7.64  -4.84  -622.841974    2      1      

Converged after 13 iterations.

Dipole moment: (-59.255891, -43.643582, -1.181244) |e|*Ang

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

Kinetic:       +222.824318
Potential:     -425.001760
External:        +0.000000
XC:            -432.368708
Entropy (-ST):   -1.354073
Local:          +12.381213
--------------------------
Free energy:   -623.519010
Extrapolated:  -622.841974

Fermi level: -5.98862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86853    0.05140
  0   316     -5.82236    0.03543
  0   317     -5.77999    0.02454
  0   318     -5.75402    0.01942

  1   315     -6.09492    0.33035
  1   316     -6.07125    0.30915
  1   317     -6.05190    0.29028
  1   318     -6.01282    0.24898



Forces in eV/Ang:
  0 O    -0.00000    0.00167    0.82523
  1 Mo   -0.00000    0.01204   -3.10730
  2 Mo    0.00000   -0.00258    2.34987
  3 O     2.47782    0.00262   -0.42194
  4 O    -2.47782    0.00262   -0.42194
  5 O     0.00000   -0.01731    2.27943
  6 O     0.00000   -0.00122   -3.06368
  7 Mo    0.00000   -0.17857    0.14427
  8 Mo   -0.00000    0.00692   -0.49339
  9 O     2.60190    0.00976   -0.22034
 10 O    -2.60190    0.00976   -0.22034
 11 O    -0.00000    0.00505    2.29836
 12 O    -0.00000    0.07522   -0.30703
 13 Mo   -0.00000    0.13531    0.49025
 14 Mo    0.00000   -0.00352    0.02275
 15 O     0.06216   -0.02082   -0.03315
 16 O    -0.06216   -0.02082   -0.03315
 17 O     0.00000   -0.63369   -4.30374
 18 O     0.00000   -0.09074    0.15282
 19 Mo    0.00000   -0.17622    0.28700
 20 Mo   -0.00000    0.55084    7.09527
 21 O     1.40426   -1.22686   -1.27701
 22 O    -1.40426   -1.22686   -1.27701
 23 O     0.00000   -0.07430   -0.62951
 24 O     0.00000   -0.00170    0.81440
 25 Mo   -0.00000    0.01077   -3.11523
 26 Mo    0.00000   -0.00103    2.33707
 27 O     2.47907   -0.00051   -0.42097
 28 O    -2.47907   -0.00051   -0.42097
 29 O    -0.00000    0.02337    2.28961
 30 O     0.00000   -0.01075   -3.02524
 31 Mo   -0.00000    0.21067    0.15294
 32 Mo    0.00000   -0.02420   -0.40330
 33 O     2.63257   -0.01221   -0.22499
 34 O    -2.63257   -0.01221   -0.22499
 35 O    -0.00000    0.06606    2.32829
 36 O     0.00000   -0.07764   -0.21040
 37 Mo   -0.00000    0.15216    1.01577
 38 Mo   -0.00000    0.01504    0.21689
 39 O     0.06131   -0.01218   -0.08716
 40 O    -0.06131   -0.01218   -0.08716
 41 O    -0.00000    0.20114   -5.80547
 42 O    -0.00000    0.07427   -0.24199
 43 Mo   -0.00000    0.10152    0.30101
 44 Mo   -0.00000    0.05877    9.36428
 45 O     1.74567   -0.48402   -1.54302
 46 O    -1.74567   -0.48402   -1.54302
 47 O    -0.00000    0.35799   -0.42337
 48 O    -0.00000    0.00594    0.84069
 49 Mo    0.00000   -0.03396   -3.10216
 50 Mo    0.00000   -0.00074    2.33272
 51 O     2.46877    0.00086   -0.42264
 52 O    -2.46877    0.00086   -0.42264
 53 O    -0.00000    0.00208    2.26920
 54 O    -0.00000    0.01212   -3.03077
 55 Mo    0.00000   -0.00954    0.37801
 56 Mo   -0.00000    0.02822   -0.39455
 57 O     2.60184    0.00125   -0.24603
 58 O    -2.60184    0.00125   -0.24603
 59 O     0.00000   -0.06321    2.33859
 60 O     0.00000   -0.04336   -0.32916
 61 Mo    0.00000   -0.12017    0.50896
 62 Mo    0.00000   -0.03869    0.16137
 63 O     0.07175    0.01306   -0.06059
 64 O    -0.07175    0.01306   -0.06059
 65 O     0.00000   -0.14279    0.04831
 66 O    -0.00000    0.01616   -0.37605
 67 Mo    0.00000   -0.14360    0.88271
 68 Mo   -0.00000    0.08618    1.18811
 69 O     1.26053    1.69446   -1.20213
 70 O    -1.26053    1.69446   -1.20213
 71 O     0.00000   -0.25111   -0.47232
 72 N    -0.00000    0.06236   -0.15637
 73 N     0.00000   -0.10648   -0.01759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.975900   24.164657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064109   24.164216    ( 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  01:55:51  -4.78   +inf  -622.845108    2      1      
iter:   2  01:58:23  -5.07  -3.73  -622.837189    3      1      
iter:   3  02:00:55  -4.99  -3.11  -622.849444    3      1      
iter:   4  02:03:27  -5.49  -3.47  -622.841223    2      1      
iter:   5  02:06:00  -6.21  -4.17  -622.841834    2      1      
iter:   6  02:08:32  -6.65  -4.52  -622.842234    2      1      
iter:   7  02:11:04  -6.65  -4.76  -622.842531    2      1      
iter:   8  02:13:36  -6.71  -4.58  -622.842195    2      1      
iter:   9  02:16:09  -7.14  -5.04  -622.842190    2      1      
iter:  10  02:18:41  -7.52  -5.08  -622.841954    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255871, -43.643806, -1.181183) |e|*Ang

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

Kinetic:       +222.890561
Potential:     -425.053583
External:        +0.000000
XC:            -432.378668
Entropy (-ST):   -1.354422
Local:          +12.376947
--------------------------
Free energy:   -623.519165
Extrapolated:  -622.841954

Fermi level: -5.98840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86850    0.05148
  0   316     -5.82216    0.03543
  0   317     -5.77983    0.02455
  0   318     -5.75386    0.01943

  1   315     -6.09483    0.33045
  1   316     -6.07092    0.30904
  1   317     -6.05169    0.29029
  1   318     -6.01279    0.24919



Forces in eV/Ang:
  0 O    -0.00000    0.00166    0.82494
  1 Mo   -0.00000    0.01205   -3.10677
  2 Mo    0.00000   -0.00257    2.35044
  3 O     2.47843    0.00261   -0.42158
  4 O    -2.47843    0.00261   -0.42158
  5 O     0.00000   -0.01730    2.28021
  6 O     0.00000   -0.00125   -3.06267
  7 Mo    0.00000   -0.17854    0.14475
  8 Mo   -0.00000    0.00682   -0.49279
  9 O     2.60195    0.00974   -0.21996
 10 O    -2.60195    0.00974   -0.21996
 11 O    -0.00000    0.00506    2.29843
 12 O    -0.00000    0.07547   -0.30673
 13 Mo   -0.00000    0.13631    0.49208
 14 Mo    0.00000   -0.00351    0.02367
 15 O     0.06192   -0.02095   -0.03333
 16 O    -0.06192   -0.02095   -0.03333
 17 O     0.00000   -0.63562   -4.31464
 18 O     0.00000   -0.09069    0.15264
 19 Mo    0.00000   -0.17693    0.28502
 20 Mo   -0.00000    0.57662    7.04200
 21 O     1.41351   -1.23383   -1.28628
 22 O    -1.41351   -1.23383   -1.28628
 23 O     0.00000   -0.07380   -0.62993
 24 O     0.00000   -0.00170    0.81414
 25 Mo   -0.00000    0.01075   -3.11470
 26 Mo    0.00000   -0.00103    2.33760
 27 O     2.47969   -0.00048   -0.42061
 28 O    -2.47969   -0.00048   -0.42061
 29 O    -0.00000    0.02339    2.29038
 30 O     0.00000   -0.01077   -3.02418
 31 Mo   -0.00000    0.21064    0.15345
 32 Mo    0.00000   -0.02417   -0.40282
 33 O     2.63259   -0.01219   -0.22459
 34 O    -2.63259   -0.01219   -0.22459
 35 O    -0.00000    0.06606    2.32838
 36 O     0.00000   -0.07722   -0.21059
 37 Mo   -0.00000    0.15065    1.01613
 38 Mo   -0.00000    0.01515    0.21687
 39 O     0.06108   -0.01198   -0.08708
 40 O    -0.06108   -0.01198   -0.08708
 41 O    -0.00000    0.20133   -5.79105
 42 O    -0.00000    0.07436   -0.24201
 43 Mo   -0.00000    0.10389    0.30156
 44 Mo   -0.00000    0.05969    9.39452
 45 O     1.74182   -0.47348   -1.54025
 46 O    -1.74182   -0.47348   -1.54025
 47 O    -0.00000    0.35774   -0.42389
 48 O    -0.00000    0.00593    0.84040
 49 Mo    0.00000   -0.03395   -3.10162
 50 Mo    0.00000   -0.00074    2.33327
 51 O     2.46937    0.00084   -0.42229
 52 O    -2.46937    0.00084   -0.42229
 53 O    -0.00000    0.00202    2.26999
 54 O    -0.00000    0.01217   -3.02976
 55 Mo    0.00000   -0.00953    0.37853
 56 Mo   -0.00000    0.02833   -0.39394
 57 O     2.60193    0.00123   -0.24564
 58 O    -2.60193    0.00123   -0.24564
 59 O     0.00000   -0.06322    2.33864
 60 O     0.00000   -0.04431   -0.32920
 61 Mo    0.00000   -0.11968    0.50864
 62 Mo    0.00000   -0.03883    0.16232
 63 O     0.07167    0.01305   -0.06020
 64 O    -0.07167    0.01305   -0.06020
 65 O     0.00000   -0.14325    0.04895
 66 O    -0.00000    0.01560   -0.37644
 67 Mo    0.00000   -0.14401    0.88251
 68 Mo   -0.00000    0.08038    1.18494
 69 O     1.25438    1.68660   -1.19675
 70 O    -1.25438    1.68660   -1.19675
 71 O     0.00000   -0.25161   -0.47295
 72 N    -0.00000    0.05639   -0.07366
 73 N     0.00000   -0.10208   -0.06658

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.975251   24.163855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063878   24.165201    ( 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  02:48:00  -4.79   +inf  -622.885238    3      1      
iter:   2  02:50:33  -3.35  -2.90  -623.471180    3      1      
iter:   3  02:53:05  -3.66  -2.11  -622.839864    3      1      
iter:   4  02:55:37  -4.20  -3.54  -622.845658    3      1      
iter:   5  02:58:09  -4.69  -3.80  -622.844928    2      1      
iter:   6  03:00:42  -5.17  -3.82  -622.842583    2      1      
iter:   7  03:03:14  -5.53  -4.59  -622.842435    2      1      
iter:   8  03:05:46  -5.83  -4.71  -622.842009    2      1      
iter:   9  03:08:19  -6.09  -5.04  -622.842150    2      1      
iter:  10  03:10:51  -6.46  -5.03  -622.841855    2      1      
iter:  11  03:13:23  -6.69  -4.90  -622.842034    2      1      
iter:  12  03:15:55  -6.97  -5.16  -622.841928    2      1      
iter:  13  03:18:27  -7.15  -4.99  -622.842085    2      1      
iter:  14  03:20:57  -7.45  -5.25  -622.841952    2      1      

Converged after 14 iterations.

Dipole moment: (-59.255881, -43.645939, -1.180939) |e|*Ang

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

Kinetic:       +222.858514
Potential:     -425.027649
External:        +0.000000
XC:            -432.374265
Entropy (-ST):   -1.354333
Local:          +12.378615
--------------------------
Free energy:   -623.519119
Extrapolated:  -622.841952

Fermi level: -5.98834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86828    0.05141
  0   316     -5.82211    0.03543
  0   317     -5.77970    0.02454
  0   318     -5.75384    0.01944

  1   315     -6.09466    0.33035
  1   316     -6.07083    0.30901
  1   317     -6.05190    0.29056
  1   318     -6.01259    0.24904



Forces in eV/Ang:
  0 O    -0.00000    0.00166    0.82493
  1 Mo   -0.00000    0.01204   -3.10712
  2 Mo    0.00000   -0.00257    2.34990
  3 O     2.47804    0.00261   -0.42174
  4 O    -2.47804    0.00261   -0.42174
  5 O     0.00000   -0.01728    2.28003
  6 O     0.00000   -0.00125   -3.06318
  7 Mo    0.00000   -0.17856    0.14456
  8 Mo   -0.00000    0.00676   -0.49293
  9 O     2.60190    0.00974   -0.22012
 10 O    -2.60190    0.00974   -0.22012
 11 O    -0.00000    0.00508    2.29813
 12 O    -0.00000    0.07529   -0.30739
 13 Mo   -0.00000    0.13688    0.49219
 14 Mo    0.00000   -0.00335    0.02356
 15 O     0.06207   -0.02080   -0.03337
 16 O    -0.06207   -0.02080   -0.03337
 17 O     0.00000   -0.63655   -4.31878
 18 O     0.00000   -0.09066    0.15261
 19 Mo    0.00000   -0.17702    0.28557
 20 Mo   -0.00000    0.58241    7.02648
 21 O     1.41525   -1.23449   -1.28636
 22 O    -1.41525   -1.23449   -1.28636
 23 O     0.00000   -0.07371   -0.62992
 24 O     0.00000   -0.00171    0.81412
 25 Mo   -0.00000    0.01075   -3.11499
 26 Mo    0.00000   -0.00104    2.33706
 27 O     2.47929   -0.00048   -0.42077
 28 O    -2.47929   -0.00048   -0.42077
 29 O    -0.00000    0.02335    2.29021
 30 O     0.00000   -0.01076   -3.02467
 31 Mo   -0.00000    0.21066    0.15330
 32 Mo    0.00000   -0.02406   -0.40306
 33 O     2.63246   -0.01217   -0.22473
 34 O    -2.63246   -0.01217   -0.22473
 35 O    -0.00000    0.06607    2.32824
 36 O     0.00000   -0.07745   -0.21091
 37 Mo   -0.00000    0.15025    1.01462
 38 Mo   -0.00000    0.01532    0.21618
 39 O     0.06115   -0.01201   -0.08699
 40 O    -0.06115   -0.01201   -0.08699
 41 O    -0.00000    0.20094   -5.78035
 42 O    -0.00000    0.07415   -0.24190
 43 Mo   -0.00000    0.10314    0.30267
 44 Mo   -0.00000    0.06091    9.40503
 45 O     1.74133   -0.47284   -1.54016
 46 O    -1.74133   -0.47284   -1.54016
 47 O    -0.00000    0.35719   -0.42327
 48 O    -0.00000    0.00595    0.84038
 49 Mo    0.00000   -0.03394   -3.10192
 50 Mo    0.00000   -0.00074    2.33275
 51 O     2.46898    0.00084   -0.42245
 52 O    -2.46898    0.00084   -0.42245
 53 O    -0.00000    0.00203    2.26987
 54 O    -0.00000    0.01216   -3.03025
 55 Mo    0.00000   -0.00955    0.37843
 56 Mo   -0.00000    0.02831   -0.39414
 57 O     2.60188    0.00121   -0.24582
 58 O    -2.60188    0.00121   -0.24582
 59 O     0.00000   -0.06325    2.33836
 60 O     0.00000   -0.04408   -0.32968
 61 Mo    0.00000   -0.11954    0.50713
 62 Mo    0.00000   -0.03920    0.16188
 63 O     0.07170    0.01293   -0.06005
 64 O    -0.07170    0.01293   -0.06005
 65 O     0.00000   -0.14323    0.04803
 66 O    -0.00000    0.01547   -0.37631
 67 Mo    0.00000   -0.14342    0.88279
 68 Mo   -0.00000    0.08005    1.18600
 69 O     1.25359    1.68521   -1.19675
 70 O    -1.25359    1.68521   -1.19675
 71 O     0.00000   -0.25115   -0.47240
 72 N    -0.00000    0.05659   -0.04978
 73 N     0.00000   -0.10042   -0.10035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.974901   24.163762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063790   24.165403    ( 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  03:35:47  -5.63   +inf  -622.852430    3      1      
iter:   2  03:38:19  -4.22  -3.34  -622.891279    3      1      
iter:   3  03:40:52  -4.38  -2.57  -622.842050    3      1      
iter:   4  03:43:24  -5.12  -4.26  -622.842323    2      1      
iter:   5  03:45:56  -5.57  -4.71  -622.842495    2      1      
iter:   6  03:48:29  -6.03  -4.58  -622.842095    2      1      
iter:   7  03:51:01  -6.37  -5.17  -622.841968    2      1      
iter:   8  03:53:34  -6.67  -5.57  -622.841925    2      1      
iter:   9  03:56:06  -6.93  -5.48  -622.842006    2      1      
iter:  10  03:58:38  -7.27  -5.51  -622.841946    2      1      
iter:  11  04:01:11  -7.51  -5.76  -622.841946    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255874, -43.647105, -1.180879) |e|*Ang

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

Kinetic:       +222.850065
Potential:     -425.022084
External:        +0.000000
XC:            -432.371759
Entropy (-ST):   -1.354291
Local:          +12.378977
--------------------------
Free energy:   -623.519092
Extrapolated:  -622.841946

Fermi level: -5.98827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86814    0.05139
  0   316     -5.82202    0.03543
  0   317     -5.77959    0.02453
  0   318     -5.75377    0.01944

  1   315     -6.09453    0.33031
  1   316     -6.07074    0.30900
  1   317     -6.05192    0.29065
  1   318     -6.01248    0.24899



Forces in eV/Ang:
  0 O    -0.00000    0.00166    0.82523
  1 Mo   -0.00000    0.01203   -3.10711
  2 Mo    0.00000   -0.00258    2.35022
  3 O     2.47796    0.00262   -0.42176
  4 O    -2.47796    0.00262   -0.42176
  5 O     0.00000   -0.01727    2.27974
  6 O     0.00000   -0.00128   -3.06312
  7 Mo    0.00000   -0.17856    0.14413
  8 Mo   -0.00000    0.00674   -0.49320
  9 O     2.60176    0.00973   -0.22042
 10 O    -2.60176    0.00973   -0.22042
 11 O    -0.00000    0.00506    2.29784
 12 O    -0.00000    0.07531   -0.30757
 13 Mo   -0.00000    0.13697    0.49186
 14 Mo    0.00000   -0.00344    0.02318
 15 O     0.06210   -0.02089   -0.03383
 16 O    -0.06210   -0.02089   -0.03383
 17 O     0.00000   -0.63708   -4.31852
 18 O     0.00000   -0.09068    0.15239
 19 Mo    0.00000   -0.17699    0.28529
 20 Mo   -0.00000    0.58289    7.02641
 21 O     1.41574   -1.23425   -1.28662
 22 O    -1.41574   -1.23425   -1.28662
 23 O     0.00000   -0.07356   -0.62991
 24 O     0.00000   -0.00171    0.81442
 25 Mo   -0.00000    0.01075   -3.11499
 26 Mo    0.00000   -0.00103    2.33735
 27 O     2.47921   -0.00049   -0.42079
 28 O    -2.47921   -0.00049   -0.42079
 29 O    -0.00000    0.02335    2.28993
 30 O     0.00000   -0.01075   -3.02456
 31 Mo   -0.00000    0.21067    0.15287
 32 Mo    0.00000   -0.02404   -0.40338
 33 O     2.63233   -0.01217   -0.22504
 34 O    -2.63233   -0.01217   -0.22504
 35 O    -0.00000    0.06605    2.32794
 36 O     0.00000   -0.07748   -0.21120
 37 Mo   -0.00000    0.15020    1.01383
 38 Mo   -0.00000    0.01526    0.21556
 39 O     0.06127   -0.01190   -0.08742
 40 O    -0.06127   -0.01190   -0.08742
 41 O    -0.00000    0.20069   -5.77806
 42 O    -0.00000    0.07417   -0.24158
 43 Mo   -0.00000    0.10303    0.30276
 44 Mo   -0.00000    0.06071    9.40463
 45 O     1.74083   -0.47310   -1.54034
 46 O    -1.74083   -0.47310   -1.54034
 47 O    -0.00000    0.35710   -0.42341
 48 O    -0.00000    0.00595    0.84069
 49 Mo    0.00000   -0.03394   -3.10190
 50 Mo    0.00000   -0.00074    2.33306
 51 O     2.46889    0.00084   -0.42247
 52 O    -2.46889    0.00084   -0.42247
 53 O    -0.00000    0.00202    2.26961
 54 O    -0.00000    0.01217   -3.03014
 55 Mo    0.00000   -0.00955    0.37797
 56 Mo   -0.00000    0.02830   -0.39442
 57 O     2.60174    0.00122   -0.24610
 58 O    -2.60174    0.00122   -0.24610
 59 O     0.00000   -0.06321    2.33807
 60 O     0.00000   -0.04415   -0.32976
 61 Mo    0.00000   -0.11946    0.50644
 62 Mo    0.00000   -0.03905    0.16146
 63 O     0.07179    0.01289   -0.06042
 64 O    -0.07179    0.01289   -0.06042
 65 O     0.00000   -0.14310    0.04764
 66 O    -0.00000    0.01551   -0.37643
 67 Mo    0.00000   -0.14356    0.88255
 68 Mo   -0.00000    0.08060    1.18707
 69 O     1.25364    1.68492   -1.19708
 70 O    -1.25364    1.68492   -1.19708
 71 O     0.00000   -0.25120   -0.47260
 72 N    -0.00000    0.05387   -0.05028
 73 N     0.00000   -0.10065   -0.10456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973520   24.163629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063524   24.165801    ( 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  04:13:35  -5.52   +inf  -622.845419    2      1      
iter:   2  04:16:07  -4.97  -3.76  -622.838682    3      1      
iter:   3  04:18:40  -5.01  -2.99  -622.843652    3      1      
iter:   4  04:21:12  -6.04  -4.01  -622.841927    2      1      
iter:   5  04:23:45  -6.47  -5.00  -622.841736    2      1      
iter:   6  04:26:17  -6.79  -5.00  -622.841722    2      1      
iter:   7  04:28:49  -7.17  -5.12  -622.841534    2      1      
iter:   8  04:31:21  -7.10  -4.75  -622.841863    2      1      
iter:   9  04:33:54  -7.54  -5.28  -622.841838    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255881, -43.651768, -1.180816) |e|*Ang

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

Kinetic:       +222.795132
Potential:     -424.978618
External:        +0.000000
XC:            -432.361176
Entropy (-ST):   -1.354320
Local:          +12.379984
--------------------------
Free energy:   -623.518998
Extrapolated:  -622.841838

Fermi level: -5.98827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86806    0.05136
  0   316     -5.82199    0.03542
  0   317     -5.77957    0.02453
  0   318     -5.75379    0.01944

  1   315     -6.09448    0.33026
  1   316     -6.07071    0.30897
  1   317     -6.05208    0.29081
  1   318     -6.01242    0.24893



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82537
  1 Mo   -0.00000    0.01202   -3.10727
  2 Mo    0.00000   -0.00258    2.35022
  3 O     2.47779    0.00262   -0.42178
  4 O    -2.47779    0.00262   -0.42178
  5 O     0.00000   -0.01727    2.27959
  6 O     0.00000   -0.00130   -3.06334
  7 Mo    0.00000   -0.17856    0.14368
  8 Mo   -0.00000    0.00670   -0.49343
  9 O     2.60173    0.00973   -0.22058
 10 O    -2.60173    0.00973   -0.22058
 11 O    -0.00000    0.00509    2.29782
 12 O    -0.00000    0.07541   -0.30760
 13 Mo   -0.00000    0.13715    0.49172
 14 Mo    0.00000   -0.00351    0.02313
 15 O     0.06212   -0.02086   -0.03384
 16 O    -0.06212   -0.02086   -0.03384
 17 O     0.00000   -0.63890   -4.31433
 18 O     0.00000   -0.09073    0.15223
 19 Mo    0.00000   -0.17693    0.28411
 20 Mo   -0.00000    0.58754    7.02737
 21 O     1.41877   -1.23401   -1.28882
 22 O    -1.41877   -1.23401   -1.28882
 23 O     0.00000   -0.07278   -0.62975
 24 O     0.00000   -0.00170    0.81453
 25 Mo   -0.00000    0.01078   -3.11513
 26 Mo    0.00000   -0.00104    2.33733
 27 O     2.47904   -0.00049   -0.42081
 28 O    -2.47904   -0.00049   -0.42081
 29 O    -0.00000    0.02333    2.28982
 30 O     0.00000   -0.01075   -3.02477
 31 Mo   -0.00000    0.21068    0.15244
 32 Mo    0.00000   -0.02397   -0.40377
 33 O     2.63227   -0.01217   -0.22518
 34 O    -2.63227   -0.01217   -0.22518
 35 O    -0.00000    0.06606    2.32799
 36 O     0.00000   -0.07755   -0.21095
 37 Mo   -0.00000    0.15034    1.01215
 38 Mo   -0.00000    0.01531    0.21488
 39 O     0.06133   -0.01191   -0.08745
 40 O    -0.06133   -0.01191   -0.08745
 41 O    -0.00000    0.20004   -5.77413
 42 O    -0.00000    0.07415   -0.24132
 43 Mo   -0.00000    0.10215    0.30372
 44 Mo   -0.00000    0.06116    9.41094
 45 O     1.73868   -0.47384   -1.53899
 46 O    -1.73868   -0.47384   -1.53899
 47 O    -0.00000    0.35701   -0.42344
 48 O    -0.00000    0.00596    0.84082
 49 Mo    0.00000   -0.03395   -3.10206
 50 Mo    0.00000   -0.00073    2.33307
 51 O     2.46872    0.00084   -0.42250
 52 O    -2.46872    0.00084   -0.42250
 53 O    -0.00000    0.00203    2.26950
 54 O    -0.00000    0.01218   -3.03038
 55 Mo    0.00000   -0.00957    0.37754
 56 Mo   -0.00000    0.02828   -0.39469
 57 O     2.60173    0.00121   -0.24625
 58 O    -2.60173    0.00121   -0.24625
 59 O     0.00000   -0.06322    2.33802
 60 O     0.00000   -0.04439   -0.32967
 61 Mo    0.00000   -0.11924    0.50555
 62 Mo    0.00000   -0.03904    0.16142
 63 O     0.07185    0.01286   -0.06043
 64 O    -0.07185    0.01286   -0.06043
 65 O     0.00000   -0.14275    0.04686
 66 O    -0.00000    0.01537   -0.37657
 67 Mo    0.00000   -0.14331    0.88253
 68 Mo   -0.00000    0.08104    1.18933
 69 O     1.25248    1.68345   -1.19654
 70 O    -1.25248    1.68345   -1.19654
 71 O     0.00000   -0.25155   -0.47272
 72 N    -0.00000    0.05780   -0.04952
 73 N     0.00000   -0.10027   -0.12071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973508   24.163862    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063530   24.165435    ( 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  04:58:57  -5.91   +inf  -622.838058    2      1      
iter:   2  05:01:34  -4.60  -3.54  -622.903632    3      1      
iter:   3  05:04:12  -4.65  -2.80  -622.840315    3      1      
iter:   4  05:06:49  -5.55  -3.93  -622.841536    2      1      
iter:   5  05:09:27  -6.22  -4.57  -622.842070    2      1      
iter:   6  05:12:05  -6.50  -4.88  -622.841814    2      1      
iter:   7  05:14:43  -6.83  -5.32  -622.841786    2      1      
iter:   8  05:17:20  -7.27  -5.26  -622.841918    2      1      
iter:   9  05:19:56  -7.47  -5.35  -622.841789    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255881, -43.652024, -1.180921) |e|*Ang

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

Kinetic:       +222.801743
Potential:     -424.981195
External:        +0.000000
XC:            -432.363346
Entropy (-ST):   -1.354474
Local:          +12.378247
--------------------------
Free energy:   -623.519026
Extrapolated:  -622.841789

Fermi level: -5.98826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86824    0.05143
  0   316     -5.82196    0.03541
  0   317     -5.77963    0.02454
  0   318     -5.75377    0.01944

  1   315     -6.09457    0.33035
  1   316     -6.07069    0.30896
  1   317     -6.05190    0.29064
  1   318     -6.01257    0.24910



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82494
  1 Mo   -0.00000    0.01204   -3.10679
  2 Mo    0.00000   -0.00258    2.35028
  3 O     2.47830    0.00263   -0.42155
  4 O    -2.47830    0.00263   -0.42155
  5 O     0.00000   -0.01730    2.28033
  6 O     0.00000   -0.00130   -3.06240
  7 Mo    0.00000   -0.17857    0.14502
  8 Mo   -0.00000    0.00674   -0.49254
  9 O     2.60182    0.00974   -0.21987
 10 O    -2.60182    0.00974   -0.21987
 11 O    -0.00000    0.00508    2.29858
 12 O    -0.00000    0.07513   -0.30682
 13 Mo   -0.00000    0.13696    0.49286
 14 Mo    0.00000   -0.00342    0.02389
 15 O     0.06206   -0.02093   -0.03317
 16 O    -0.06206   -0.02093   -0.03317
 17 O     0.00000   -0.63823   -4.31196
 18 O     0.00000   -0.09058    0.15237
 19 Mo    0.00000   -0.17685    0.28428
 20 Mo   -0.00000    0.58209    7.02639
 21 O     1.41755   -1.23364   -1.28700
 22 O    -1.41755   -1.23364   -1.28700
 23 O     0.00000   -0.07306   -0.62991
 24 O     0.00000   -0.00170    0.81411
 25 Mo   -0.00000    0.01079   -3.11465
 26 Mo    0.00000   -0.00103    2.33743
 27 O     2.47955   -0.00049   -0.42059
 28 O    -2.47955   -0.00049   -0.42059
 29 O    -0.00000    0.02335    2.29059
 30 O     0.00000   -0.01078   -3.02389
 31 Mo   -0.00000    0.21069    0.15376
 32 Mo    0.00000   -0.02400   -0.40292
 33 O     2.63240   -0.01217   -0.22447
 34 O    -2.63240   -0.01217   -0.22447
 35 O    -0.00000    0.06603    2.32867
 36 O     0.00000   -0.07743   -0.20997
 37 Mo   -0.00000    0.15073    1.01378
 38 Mo   -0.00000    0.01516    0.21631
 39 O     0.06123   -0.01183   -0.08668
 40 O    -0.06123   -0.01183   -0.08668
 41 O    -0.00000    0.20004   -5.77685
 42 O    -0.00000    0.07400   -0.24122
 43 Mo   -0.00000    0.10223    0.30311
 44 Mo   -0.00000    0.06123    9.40804
 45 O     1.73969   -0.47483   -1.54004
 46 O    -1.73969   -0.47483   -1.54004
 47 O    -0.00000    0.35724   -0.42349
 48 O    -0.00000    0.00596    0.84038
 49 Mo    0.00000   -0.03398   -3.10159
 50 Mo    0.00000   -0.00074    2.33315
 51 O     2.46923    0.00084   -0.42226
 52 O    -2.46923    0.00084   -0.42226
 53 O    -0.00000    0.00204    2.27023
 54 O    -0.00000    0.01221   -3.02950
 55 Mo    0.00000   -0.00956    0.37880
 56 Mo   -0.00000    0.02826   -0.39382
 57 O     2.60184    0.00120   -0.24555
 58 O    -2.60184    0.00120   -0.24555
 59 O     0.00000   -0.06319    2.33874
 60 O     0.00000   -0.04412   -0.32904
 61 Mo    0.00000   -0.11929    0.50722
 62 Mo    0.00000   -0.03897    0.16254
 63 O     0.07168    0.01283   -0.05981
 64 O    -0.07168    0.01283   -0.05981
 65 O     0.00000   -0.14303    0.04737
 66 O    -0.00000    0.01534   -0.37647
 67 Mo    0.00000   -0.14321    0.88263
 68 Mo   -0.00000    0.08190    1.18934
 69 O     1.25323    1.68469   -1.19735
 70 O    -1.25323    1.68469   -1.19735
 71 O     0.00000   -0.25160   -0.47279
 72 N    -0.00000    0.06184   -0.05299
 73 N     0.00000   -0.09788   -0.11160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973408   24.164069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063576   24.164958    ( 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  05:37:22  -5.53   +inf  -622.853799    2      1      
iter:   2  05:40:00  -4.10  -3.30  -622.913007    3      1      
iter:   3  05:42:37  -4.30  -2.52  -622.840109    3      1      
iter:   4  05:45:15  -4.86  -3.75  -622.841655    2      1      
iter:   5  05:47:53  -5.32  -4.53  -622.842353    2      1      
iter:   6  05:50:30  -5.84  -4.60  -622.841936    2      1      
iter:   7  05:53:08  -6.18  -5.28  -622.841959    2      1      
iter:   8  05:55:46  -6.51  -5.41  -622.841954    2      1      
iter:   9  05:58:23  -6.80  -5.53  -622.841958    2      1      
iter:  10  06:01:01  -7.16  -5.52  -622.841935    2      1      
iter:  11  06:03:38  -7.43  -5.67  -622.841939    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255876, -43.652378, -1.180834) |e|*Ang

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

Kinetic:       +222.823776
Potential:     -424.999195
External:        +0.000000
XC:            -432.367315
Entropy (-ST):   -1.354222
Local:          +12.377905
--------------------------
Free energy:   -623.519049
Extrapolated:  -622.841939

Fermi level: -5.98828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86809    0.05136
  0   316     -5.82200    0.03542
  0   317     -5.77960    0.02453
  0   318     -5.75377    0.01943

  1   315     -6.09452    0.33029
  1   316     -6.07078    0.30902
  1   317     -6.05199    0.29070
  1   318     -6.01244    0.24893



Forces in eV/Ang:
  0 O    -0.00000    0.00166    0.82530
  1 Mo   -0.00000    0.01202   -3.10741
  2 Mo    0.00000   -0.00258    2.34989
  3 O     2.47773    0.00262   -0.42191
  4 O    -2.47773    0.00262   -0.42191
  5 O     0.00000   -0.01729    2.27944
  6 O     0.00000   -0.00129   -3.06358
  7 Mo    0.00000   -0.17858    0.14381
  8 Mo   -0.00000    0.00671   -0.49358
  9 O     2.60178    0.00974   -0.22064
 10 O    -2.60178    0.00974   -0.22064
 11 O    -0.00000    0.00508    2.29779
 12 O    -0.00000    0.07524   -0.30789
 13 Mo   -0.00000    0.13687    0.49155
 14 Mo    0.00000   -0.00347    0.02303
 15 O     0.06218   -0.02086   -0.03372
 16 O    -0.06218   -0.02086   -0.03372
 17 O     0.00000   -0.63844   -4.31074
 18 O     0.00000   -0.09063    0.15242
 19 Mo    0.00000   -0.17703    0.28432
 20 Mo   -0.00000    0.57997    7.03305
 21 O     1.41758   -1.23314   -1.28736
 22 O    -1.41758   -1.23314   -1.28736
 23 O     0.00000   -0.07299   -0.62948
 24 O     0.00000   -0.00171    0.81445
 25 Mo   -0.00000    0.01080   -3.11527
 26 Mo    0.00000   -0.00103    2.33704
 27 O     2.47899   -0.00049   -0.42094
 28 O    -2.47899   -0.00049   -0.42094
 29 O    -0.00000    0.02333    2.28970
 30 O     0.00000   -0.01075   -3.02506
 31 Mo   -0.00000    0.21070    0.15253
 32 Mo    0.00000   -0.02397   -0.40392
 33 O     2.63236   -0.01217   -0.22524
 34 O    -2.63236   -0.01217   -0.22524
 35 O    -0.00000    0.06605    2.32793
 36 O     0.00000   -0.07752   -0.21104
 37 Mo   -0.00000    0.15114    1.01309
 38 Mo   -0.00000    0.01525    0.21536
 39 O     0.06135   -0.01194   -0.08733
 40 O    -0.06135   -0.01194   -0.08733
 41 O    -0.00000    0.20021   -5.78228
 42 O    -0.00000    0.07411   -0.24136
 43 Mo   -0.00000    0.10202    0.30304
 44 Mo   -0.00000    0.06100    9.40049
 45 O     1.74072   -0.47651   -1.54052
 46 O    -1.74072   -0.47651   -1.54052
 47 O    -0.00000    0.35733   -0.42335
 48 O    -0.00000    0.00596    0.84075
 49 Mo    0.00000   -0.03398   -3.10221
 50 Mo    0.00000   -0.00074    2.33276
 51 O     2.46867    0.00084   -0.42262
 52 O    -2.46867    0.00084   -0.42262
 53 O    -0.00000    0.00205    2.26930
 54 O    -0.00000    0.01216   -3.03066
 55 Mo    0.00000   -0.00956    0.37763
 56 Mo   -0.00000    0.02826   -0.39484
 57 O     2.60180    0.00121   -0.24632
 58 O    -2.60180    0.00121   -0.24632
 59 O     0.00000   -0.06321    2.33802
 60 O     0.00000   -0.04414   -0.33003
 61 Mo    0.00000   -0.11962    0.50653
 62 Mo    0.00000   -0.03901    0.16139
 63 O     0.07185    0.01285   -0.06039
 64 O    -0.07185    0.01285   -0.06039
 65 O     0.00000   -0.14298    0.04691
 66 O    -0.00000    0.01532   -0.37655
 67 Mo    0.00000   -0.14334    0.88276
 68 Mo   -0.00000    0.08255    1.19026
 69 O     1.25460    1.68623   -1.19800
 70 O    -1.25460    1.68623   -1.19800
 71 O     0.00000   -0.25152   -0.47255
 72 N    -0.00000    0.06100   -0.06352
 73 N     0.00000   -0.09890   -0.09300

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.973019   24.164242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063561   24.164664    ( 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  06:16:49  -6.17   +inf  -622.839614    2      1      
iter:   2  06:19:26  -5.09  -3.81  -622.867528    3      1      
iter:   3  06:22:04  -5.13  -3.06  -622.841289    3      1      
iter:   4  06:24:41  -5.96  -4.39  -622.841800    2      1      
iter:   5  06:27:19  -6.65  -4.61  -622.842092    2      1      
iter:   6  06:29:58  -6.93  -4.97  -622.841923    2      1      
iter:   7  06:32:36  -7.24  -5.59  -622.841872    2      1      
iter:   8  06:35:13  -7.69  -5.42  -622.841945    2      1      

Converged after 8 iterations.

Dipole moment: (-59.255881, -43.653753, -1.180756) |e|*Ang

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

Kinetic:       +222.820908
Potential:     -424.997244
External:        +0.000000
XC:            -432.367074
Entropy (-ST):   -1.354189
Local:          +12.378560
--------------------------
Free energy:   -623.519040
Extrapolated:  -622.841945

Fermi level: -5.98826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86808    0.05137
  0   316     -5.82194    0.03541
  0   317     -5.77958    0.02453
  0   318     -5.75374    0.01943

  1   315     -6.09448    0.33028
  1   316     -6.07076    0.30902
  1   317     -6.05194    0.29068
  1   318     -6.01241    0.24893



Forces in eV/Ang:
  0 O    -0.00000    0.00165    0.82511
  1 Mo   -0.00000    0.01203   -3.10704
  2 Mo    0.00000   -0.00259    2.35003
  3 O     2.47792    0.00262   -0.42160
  4 O    -2.47792    0.00262   -0.42160
  5 O     0.00000   -0.01731    2.28023
  6 O     0.00000   -0.00129   -3.06261
  7 Mo    0.00000   -0.17858    0.14455
  8 Mo   -0.00000    0.00673   -0.49297
  9 O     2.60180    0.00974   -0.22001
 10 O    -2.60180    0.00974   -0.22001
 11 O    -0.00000    0.00509    2.29861
 12 O    -0.00000    0.07531   -0.30699
 13 Mo   -0.00000    0.13672    0.49212
 14 Mo    0.00000   -0.00348    0.02350
 15 O     0.06211   -0.02089   -0.03325
 16 O    -0.06211   -0.02089   -0.03325
 17 O     0.00000   -0.63881   -4.30763
 18 O     0.00000   -0.09063    0.15239
 19 Mo    0.00000   -0.17698    0.28410
 20 Mo   -0.00000    0.57952    7.03714
 21 O     1.41781   -1.23264   -1.28762
 22 O    -1.41781   -1.23264   -1.28762
 23 O     0.00000   -0.07286   -0.62948
 24 O     0.00000   -0.00169    0.81426
 25 Mo   -0.00000    0.01082   -3.11491
 26 Mo    0.00000   -0.00104    2.33720
 27 O     2.47918   -0.00049   -0.42063
 28 O    -2.47918   -0.00049   -0.42063
 29 O    -0.00000    0.02334    2.29053
 30 O     0.00000   -0.01077   -3.02413
 31 Mo   -0.00000    0.21071    0.15327
 32 Mo    0.00000   -0.02399   -0.40335
 33 O     2.63240   -0.01217   -0.22463
 34 O    -2.63240   -0.01217   -0.22463
 35 O    -0.00000    0.06603    2.32871
 36 O     0.00000   -0.07757   -0.20994
 37 Mo   -0.00000    0.15154    1.01384
 38 Mo   -0.00000    0.01521    0.21604
 39 O     0.06129   -0.01191   -0.08687
 40 O    -0.06129   -0.01191   -0.08687
 41 O    -0.00000    0.20014   -5.78503
 42 O    -0.00000    0.07417   -0.24115
 43 Mo   -0.00000    0.10170    0.30308
 44 Mo   -0.00000    0.06126    9.39746
 45 O     1.74070   -0.47767   -1.54032
 46 O    -1.74070   -0.47767   -1.54032
 47 O    -0.00000    0.35749   -0.42351
 48 O    -0.00000    0.00596    0.84055
 49 Mo    0.00000   -0.03400   -3.10185
 50 Mo    0.00000   -0.00073    2.33291
 51 O     2.46886    0.00084   -0.42231
 52 O    -2.46886    0.00084   -0.42231
 53 O    -0.00000    0.00207    2.27013
 54 O    -0.00000    0.01219   -3.02974
 55 Mo    0.00000   -0.00957    0.37832
 56 Mo   -0.00000    0.02824   -0.39422
 57 O     2.60183    0.00120   -0.24570
 58 O    -2.60183    0.00120   -0.24570
 59 O     0.00000   -0.06319    2.33879
 60 O     0.00000   -0.04418   -0.32910
 61 Mo    0.00000   -0.11974    0.50766
 62 Mo    0.00000   -0.03896    0.16207
 63 O     0.07180    0.01285   -0.05996
 64 O    -0.07180    0.01285   -0.05996
 65 O     0.00000   -0.14292    0.04690
 66 O    -0.00000    0.01528   -0.37639
 67 Mo    0.00000   -0.14335    0.88261
 68 Mo   -0.00000    0.08294    1.19097
 69 O     1.25501    1.68689   -1.19822
 70 O    -1.25501    1.68689   -1.19822
 71 O     0.00000   -0.25170   -0.47276
 72 N    -0.00000    0.05878   -0.07091
 73 N     0.00000   -0.09981   -0.08426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.972631   24.164332    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063542   24.164423    ( 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  06:50:20  -6.07   +inf  -622.839035    2      1      
iter:   2  06:52:58  -4.92  -3.70  -622.878054    3      1      
iter:   3  06:55:35  -4.89  -2.95  -622.840970    3      1      
iter:   4  06:58:13  -5.78  -4.15  -622.841691    2      1      
iter:   5  07:00:51  -6.42  -4.76  -622.842045    2      1      
iter:   6  07:03:29  -6.73  -5.11  -622.841923    2      1      
iter:   7  07:06:05  -7.05  -5.64  -622.841902    2      1      
iter:   8  07:08:39  -7.43  -5.63  -622.841970    2      1      

Converged after 8 iterations.

Dipole moment: (-59.255878, -43.655096, -1.180699) |e|*Ang

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

Kinetic:       +222.824395
Potential:     -424.999869
External:        +0.000000
XC:            -432.367791
Entropy (-ST):   -1.354119
Local:          +12.378355
--------------------------
Free energy:   -623.519029
Extrapolated:  -622.841970

Fermi level: -5.98823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86803    0.05136
  0   316     -5.82191    0.03541
  0   317     -5.77955    0.02453
  0   318     -5.75370    0.01943

  1   315     -6.09444    0.33026
  1   316     -6.07074    0.30903
  1   317     -6.05192    0.29069
  1   318     -6.01236    0.24890



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82516
  1 Mo   -0.00000    0.01203   -3.10714
  2 Mo    0.00000   -0.00259    2.34989
  3 O     2.47785    0.00263   -0.42171
  4 O    -2.47785    0.00263   -0.42171
  5 O     0.00000   -0.01731    2.28004
  6 O     0.00000   -0.00129   -3.06256
  7 Mo    0.00000   -0.17859    0.14457
  8 Mo   -0.00000    0.00672   -0.49308
  9 O     2.60177    0.00974   -0.21999
 10 O    -2.60177    0.00974   -0.21999
 11 O    -0.00000    0.00508    2.29877
 12 O    -0.00000    0.07534   -0.30700
 13 Mo   -0.00000    0.13670    0.49213
 14 Mo    0.00000   -0.00350    0.02345
 15 O     0.06213   -0.02089   -0.03309
 16 O    -0.06213   -0.02089   -0.03309
 17 O     0.00000   -0.63925   -4.30531
 18 O     0.00000   -0.09064    0.15256
 19 Mo    0.00000   -0.17700    0.28382
 20 Mo   -0.00000    0.57891    7.03950
 21 O     1.41835   -1.23238   -1.28807
 22 O    -1.41835   -1.23238   -1.28807
 23 O     0.00000   -0.07273   -0.62935
 24 O     0.00000   -0.00169    0.81430
 25 Mo   -0.00000    0.01083   -3.11501
 26 Mo    0.00000   -0.00104    2.33706
 27 O     2.47911   -0.00049   -0.42074
 28 O    -2.47911   -0.00049   -0.42074
 29 O    -0.00000    0.02333    2.29036
 30 O     0.00000   -0.01077   -3.02409
 31 Mo   -0.00000    0.21072    0.15329
 32 Mo    0.00000   -0.02397   -0.40350
 33 O     2.63239   -0.01217   -0.22461
 34 O    -2.63239   -0.01217   -0.22461
 35 O    -0.00000    0.06603    2.32894
 36 O     0.00000   -0.07756   -0.20983
 37 Mo   -0.00000    0.15171    1.01383
 38 Mo   -0.00000    0.01520    0.21595
 39 O     0.06131   -0.01193   -0.08676
 40 O    -0.06131   -0.01193   -0.08676
 41 O    -0.00000    0.20008   -5.78743
 42 O    -0.00000    0.07415   -0.24104
 43 Mo   -0.00000    0.10142    0.30306
 44 Mo   -0.00000    0.06130    9.39555
 45 O     1.74082   -0.47864   -1.54049
 46 O    -1.74082   -0.47864   -1.54049
 47 O    -0.00000    0.35758   -0.42353
 48 O    -0.00000    0.00596    0.84060
 49 Mo    0.00000   -0.03401   -3.10196
 50 Mo    0.00000   -0.00073    2.33278
 51 O     2.46879    0.00084   -0.42242
 52 O    -2.46879    0.00084   -0.42242
 53 O    -0.00000    0.00207    2.26995
 54 O    -0.00000    0.01218   -3.02969
 55 Mo    0.00000   -0.00957    0.37835
 56 Mo   -0.00000    0.02823   -0.39434
 57 O     2.60182    0.00120   -0.24568
 58 O    -2.60182    0.00120   -0.24568
 59 O     0.00000   -0.06319    2.33898
 60 O     0.00000   -0.04424   -0.32912
 61 Mo    0.00000   -0.11976    0.50781
 62 Mo    0.00000   -0.03892    0.16201
 63 O     0.07182    0.01286   -0.05987
 64 O    -0.07182    0.01286   -0.05987
 65 O     0.00000   -0.14288    0.04676
 66 O    -0.00000    0.01526   -0.37632
 67 Mo    0.00000   -0.14335    0.88264
 68 Mo   -0.00000    0.08357    1.19198
 69 O     1.25543    1.68744   -1.19857
 70 O    -1.25543    1.68744   -1.19857
 71 O     0.00000   -0.25174   -0.47273
 72 N    -0.00000    0.05794   -0.07597
 73 N     0.00000   -0.09970   -0.07819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.971924   24.164164    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063476   24.164373    ( 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  07:18:06  -5.70   +inf  -622.837514    2      1      
iter:   2  07:20:44  -4.40  -3.44  -622.932834    3      1      
iter:   3  07:23:21  -4.41  -2.70  -622.841128    3      1      
iter:   4  07:25:59  -5.29  -4.13  -622.841892    2      1      
iter:   5  07:28:37  -5.83  -4.92  -622.842048    2      1      
iter:   6  07:31:15  -6.16  -5.03  -622.841923    2      1      
iter:   7  07:33:53  -6.50  -5.46  -622.841856    2      1      
iter:   8  07:36:30  -6.84  -5.37  -622.841958    2      1      
iter:   9  07:39:08  -7.14  -5.41  -622.841886    2      1      
iter:  10  07:41:45  -7.42  -5.44  -622.841926    2      1      

Converged after 10 iterations.

Dipole moment: (-59.255879, -43.657471, -1.180701) |e|*Ang

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

Kinetic:       +222.825005
Potential:     -424.999665
External:        +0.000000
XC:            -432.368526
Entropy (-ST):   -1.354162
Local:          +12.378340
--------------------------
Free energy:   -623.519007
Extrapolated:  -622.841926

Fermi level: -5.98829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86808    0.05135
  0   316     -5.82198    0.03541
  0   317     -5.77962    0.02453
  0   318     -5.75377    0.01943

  1   315     -6.09455    0.33030
  1   316     -6.07081    0.30904
  1   317     -6.05197    0.29068
  1   318     -6.01241    0.24889



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82511
  1 Mo   -0.00000    0.01204   -3.10740
  2 Mo    0.00000   -0.00259    2.34955
  3 O     2.47780    0.00263   -0.42182
  4 O    -2.47780    0.00263   -0.42182
  5 O     0.00000   -0.01733    2.27992
  6 O     0.00000   -0.00131   -3.06287
  7 Mo    0.00000   -0.17859    0.14456
  8 Mo   -0.00000    0.00672   -0.49317
  9 O     2.60189    0.00974   -0.22009
 10 O    -2.60189    0.00974   -0.22009
 11 O    -0.00000    0.00509    2.29877
 12 O    -0.00000    0.07537   -0.30699
 13 Mo   -0.00000    0.13680    0.49254
 14 Mo    0.00000   -0.00353    0.02368
 15 O     0.06218   -0.02089   -0.03302
 16 O    -0.06218   -0.02089   -0.03302
 17 O     0.00000   -0.64013   -4.30399
 18 O     0.00000   -0.09070    0.15262
 19 Mo    0.00000   -0.17681    0.28333
 20 Mo   -0.00000    0.58075    7.03854
 21 O     1.42020   -1.23269   -1.28926
 22 O    -1.42020   -1.23269   -1.28926
 23 O     0.00000   -0.07242   -0.62929
 24 O     0.00000   -0.00168    0.81423
 25 Mo   -0.00000    0.01086   -3.11526
 26 Mo    0.00000   -0.00104    2.33673
 27 O     2.47906   -0.00049   -0.42085
 28 O    -2.47906   -0.00049   -0.42085
 29 O    -0.00000    0.02333    2.29027
 30 O     0.00000   -0.01076   -3.02440
 31 Mo   -0.00000    0.21073    0.15329
 32 Mo    0.00000   -0.02395   -0.40365
 33 O     2.63251   -0.01217   -0.22471
 34 O    -2.63251   -0.01217   -0.22471
 35 O    -0.00000    0.06602    2.32896
 36 O     0.00000   -0.07749   -0.20967
 37 Mo   -0.00000    0.15181    1.01402
 38 Mo   -0.00000    0.01520    0.21608
 39 O     0.06132   -0.01198   -0.08672
 40 O    -0.06132   -0.01198   -0.08672
 41 O    -0.00000    0.19984   -5.78742
 42 O    -0.00000    0.07414   -0.24104
 43 Mo   -0.00000    0.10106    0.30344
 44 Mo   -0.00000    0.06174    9.39404
 45 O     1.74025   -0.47895   -1.53971
 46 O    -1.74025   -0.47895   -1.53971
 47 O    -0.00000    0.35763   -0.42342
 48 O    -0.00000    0.00597    0.84055
 49 Mo    0.00000   -0.03404   -3.10222
 50 Mo    0.00000   -0.00073    2.33246
 51 O     2.46874    0.00084   -0.42253
 52 O    -2.46874    0.00084   -0.42253
 53 O    -0.00000    0.00208    2.26984
 54 O    -0.00000    0.01219   -3.03002
 55 Mo    0.00000   -0.00957    0.37833
 56 Mo   -0.00000    0.02821   -0.39443
 57 O     2.60196    0.00120   -0.24577
 58 O    -2.60196    0.00120   -0.24577
 59 O     0.00000   -0.06318    2.33900
 60 O     0.00000   -0.04444   -0.32921
 61 Mo    0.00000   -0.11972    0.50820
 62 Mo    0.00000   -0.03890    0.16237
 63 O     0.07182    0.01290   -0.05985
 64 O    -0.07182    0.01290   -0.05985
 65 O     0.00000   -0.14281    0.04659
 66 O    -0.00000    0.01520   -0.37652
 67 Mo    0.00000   -0.14321    0.88284
 68 Mo   -0.00000    0.08403    1.19315
 69 O     1.25507    1.68721   -1.19807
 70 O    -1.25507    1.68721   -1.19807
 71 O     0.00000   -0.25200   -0.47273
 72 N    -0.00000    0.05745   -0.07478
 73 N     0.00000   -0.10039   -0.07318

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.971619   24.164017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063418   24.164509    ( 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  07:54:26  -5.94   +inf  -622.840061    2      1      
iter:   2  07:57:03  -4.97  -3.70  -622.869102    3      1      
iter:   3  07:59:40  -5.08  -3.04  -622.840737    2      1      
iter:   4  08:02:18  -5.64  -3.92  -622.842067    3      1      
iter:   5  08:04:55  -6.22  -4.93  -622.841869    2      1      
iter:   6  08:07:33  -6.69  -5.30  -622.841835    2      1      
iter:   7  08:10:08  -7.06  -5.39  -622.841917    2      1      
iter:   8  08:12:42  -7.39  -5.61  -622.841877    2      1      
iter:   9  08:15:16  -7.71  -5.74  -622.841921    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255875, -43.658524, -1.180672) |e|*Ang

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

Kinetic:       +222.822219
Potential:     -424.998373
External:        +0.000000
XC:            -432.367586
Entropy (-ST):   -1.354144
Local:          +12.378890
--------------------------
Free energy:   -623.518993
Extrapolated:  -622.841921

Fermi level: -5.98820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86800    0.05136
  0   316     -5.82186    0.03540
  0   317     -5.77952    0.02453
  0   318     -5.75368    0.01943

  1   315     -6.09443    0.33028
  1   316     -6.07070    0.30902
  1   317     -6.05192    0.29072
  1   318     -6.01233    0.24890



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82521
  1 Mo   -0.00000    0.01203   -3.10717
  2 Mo    0.00000   -0.00259    2.34995
  3 O     2.47786    0.00263   -0.42168
  4 O    -2.47786    0.00263   -0.42168
  5 O     0.00000   -0.01732    2.28004
  6 O     0.00000   -0.00131   -3.06264
  7 Mo    0.00000   -0.17858    0.14458
  8 Mo   -0.00000    0.00670   -0.49299
  9 O     2.60178    0.00975   -0.22005
 10 O    -2.60178    0.00975   -0.22005
 11 O    -0.00000    0.00509    2.29831
 12 O    -0.00000    0.07543   -0.30735
 13 Mo   -0.00000    0.13699    0.49184
 14 Mo    0.00000   -0.00354    0.02315
 15 O     0.06211   -0.02085   -0.03353
 16 O    -0.06211   -0.02085   -0.03353
 17 O     0.00000   -0.64055   -4.30453
 18 O     0.00000   -0.09064    0.15225
 19 Mo    0.00000   -0.17706    0.28304
 20 Mo   -0.00000    0.58077    7.03557
 21 O     1.42098   -1.23290   -1.28971
 22 O    -1.42098   -1.23290   -1.28971
 23 O     0.00000   -0.07233   -0.62938
 24 O     0.00000   -0.00169    0.81432
 25 Mo   -0.00000    0.01086   -3.11502
 26 Mo    0.00000   -0.00104    2.33713
 27 O     2.47912   -0.00049   -0.42071
 28 O    -2.47912   -0.00049   -0.42071
 29 O    -0.00000    0.02332    2.29040
 30 O     0.00000   -0.01075   -3.02417
 31 Mo   -0.00000    0.21073    0.15331
 32 Mo    0.00000   -0.02393   -0.40355
 33 O     2.63240   -0.01217   -0.22467
 34 O    -2.63240   -0.01217   -0.22467
 35 O    -0.00000    0.06603    2.32850
 36 O     0.00000   -0.07754   -0.21007
 37 Mo   -0.00000    0.15182    1.01301
 38 Mo   -0.00000    0.01518    0.21534
 39 O     0.06128   -0.01200   -0.08720
 40 O    -0.06128   -0.01200   -0.08720
 41 O    -0.00000    0.19979   -5.78655
 42 O    -0.00000    0.07405   -0.24122
 43 Mo   -0.00000    0.10102    0.30336
 44 Mo   -0.00000    0.06217    9.39475
 45 O     1.74016   -0.47882   -1.53975
 46 O    -1.74016   -0.47882   -1.53975
 47 O    -0.00000    0.35763   -0.42350
 48 O    -0.00000    0.00597    0.84064
 49 Mo    0.00000   -0.03404   -3.10199
 50 Mo    0.00000   -0.00073    2.33286
 51 O     2.46879    0.00084   -0.42239
 52 O    -2.46879    0.00084   -0.42239
 53 O    -0.00000    0.00208    2.26997
 54 O    -0.00000    0.01217   -3.02978
 55 Mo    0.00000   -0.00958    0.37835
 56 Mo   -0.00000    0.02822   -0.39428
 57 O     2.60186    0.00119   -0.24573
 58 O    -2.60186    0.00119   -0.24573
 59 O     0.00000   -0.06318    2.33852
 60 O     0.00000   -0.04449   -0.32954
 61 Mo    0.00000   -0.11979    0.50729
 62 Mo    0.00000   -0.03887    0.16173
 63 O     0.07179    0.01287   -0.06033
 64 O    -0.07179    0.01287   -0.06033
 65 O     0.00000   -0.14288    0.04600
 66 O    -0.00000    0.01515   -0.37680
 67 Mo    0.00000   -0.14309    0.88285
 68 Mo   -0.00000    0.08434    1.19409
 69 O     1.25499    1.68684   -1.19797
 70 O    -1.25499    1.68684   -1.19797
 71 O     0.00000   -0.25200   -0.47272
 72 N    -0.00000    0.05791   -0.07251
 73 N     0.00000   -0.09964   -0.07607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970830   24.163523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063261   24.165094    ( 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  08:29:44  -5.63   +inf  -622.839057    2      1      
iter:   2  08:32:20  -4.80  -3.66  -622.884020    3      1      
iter:   3  08:34:58  -4.98  -2.91  -622.843248    3      1      
iter:   4  08:37:35  -5.49  -4.02  -622.842292    2      1      
iter:   5  08:40:13  -5.89  -4.42  -622.841463    2      1      
iter:   6  08:42:51  -6.48  -4.72  -622.841714    2      1      
iter:   7  08:45:28  -6.92  -5.15  -622.841889    2      1      
iter:   8  08:48:05  -7.09  -5.12  -622.841690    2      1      
iter:   9  08:50:43  -7.56  -5.11  -622.841949    2      1      

Converged after 9 iterations.

Dipole moment: (-59.255871, -43.661138, -1.180400) |e|*Ang

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

Kinetic:       +222.800921
Potential:     -424.981751
External:        +0.000000
XC:            -432.363725
Entropy (-ST):   -1.353984
Local:          +12.379598
--------------------------
Free energy:   -623.518941
Extrapolated:  -622.841949

Fermi level: -5.98815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86774    0.05128
  0   316     -5.82181    0.03540
  0   317     -5.77939    0.02451
  0   318     -5.75364    0.01944

  1   315     -6.09425    0.33017
  1   316     -6.07064    0.30901
  1   317     -6.05211    0.29097
  1   318     -6.01212    0.24873



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82538
  1 Mo   -0.00000    0.01202   -3.10750
  2 Mo    0.00000   -0.00259    2.34946
  3 O     2.47744    0.00263   -0.42183
  4 O    -2.47744    0.00263   -0.42183
  5 O     0.00000   -0.01730    2.27974
  6 O     0.00000   -0.00132   -3.06291
  7 Mo    0.00000   -0.17859    0.14433
  8 Mo   -0.00000    0.00662   -0.49316
  9 O     2.60173    0.00974   -0.22020
 10 O    -2.60173    0.00974   -0.22020
 11 O    -0.00000    0.00511    2.29844
 12 O    -0.00000    0.07555   -0.30734
 13 Mo   -0.00000    0.13739    0.49225
 14 Mo    0.00000   -0.00357    0.02345
 15 O     0.06222   -0.02082   -0.03339
 16 O    -0.06222   -0.02082   -0.03339
 17 O     0.00000   -0.64198   -4.30484
 18 O     0.00000   -0.09067    0.15228
 19 Mo    0.00000   -0.17751    0.28266
 20 Mo   -0.00000    0.58627    7.02806
 21 O     1.42393   -1.23389   -1.29227
 22 O    -1.42393   -1.23389   -1.29227
 23 O     0.00000   -0.07190   -0.62929
 24 O     0.00000   -0.00168    0.81449
 25 Mo   -0.00000    0.01088   -3.11533
 26 Mo    0.00000   -0.00104    2.33664
 27 O     2.47870   -0.00049   -0.42086
 28 O    -2.47870   -0.00049   -0.42086
 29 O    -0.00000    0.02331    2.29010
 30 O     0.00000   -0.01075   -3.02442
 31 Mo   -0.00000    0.21075    0.15307
 32 Mo    0.00000   -0.02386   -0.40384
 33 O     2.63232   -0.01217   -0.22481
 34 O    -2.63232   -0.01217   -0.22481
 35 O    -0.00000    0.06601    2.32875
 36 O     0.00000   -0.07758   -0.21003
 37 Mo   -0.00000    0.15145    1.01225
 38 Mo   -0.00000    0.01520    0.21495
 39 O     0.06140   -0.01201   -0.08704
 40 O    -0.06140   -0.01201   -0.08704
 41 O    -0.00000    0.19956   -5.78042
 42 O    -0.00000    0.07404   -0.24066
 43 Mo   -0.00000    0.10089    0.30424
 44 Mo   -0.00000    0.06276    9.40045
 45 O     1.73900   -0.47780   -1.53915
 46 O    -1.73900   -0.47780   -1.53915
 47 O    -0.00000    0.35752   -0.42342
 48 O    -0.00000    0.00598    0.84081
 49 Mo    0.00000   -0.03405   -3.10230
 50 Mo    0.00000   -0.00073    2.33238
 51 O     2.46838    0.00084   -0.42254
 52 O    -2.46838    0.00084   -0.42254
 53 O    -0.00000    0.00207    2.26971
 54 O    -0.00000    0.01219   -3.03006
 55 Mo    0.00000   -0.00959    0.37811
 56 Mo   -0.00000    0.02822   -0.39446
 57 O     2.60181    0.00119   -0.24588
 58 O    -2.60181    0.00119   -0.24588
 59 O     0.00000   -0.06318    2.33867
 60 O     0.00000   -0.04478   -0.32950
 61 Mo    0.00000   -0.11965    0.50674
 62 Mo    0.00000   -0.03887    0.16178
 63 O     0.07197    0.01284   -0.06006
 64 O    -0.07197    0.01284   -0.06006
 65 O     0.00000   -0.14273    0.04557
 66 O    -0.00000    0.01503   -0.37650
 67 Mo    0.00000   -0.14294    0.88311
 68 Mo   -0.00000    0.08413    1.19567
 69 O     1.25387    1.68525   -1.19713
 70 O    -1.25387    1.68525   -1.19713
 71 O     0.00000   -0.25213   -0.47267
 72 N    -0.00000    0.05058   -0.06206
 73 N     0.00000   -0.09849   -0.09320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970460   24.163682    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063259   24.164753    ( 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  09:06:13  -4.94   +inf  -622.840946    3      1      
iter:   2  09:08:51  -3.37  -2.92  -623.528843    3      1      
iter:   3  09:11:29  -3.57  -2.21  -622.839867    3      1      
iter:   4  09:14:06  -4.50  -3.64  -622.844006    2      1      
iter:   5  09:16:44  -4.93  -3.99  -622.843321    2      1      
iter:   6  09:19:21  -5.19  -4.08  -622.842274    2      1      
iter:   7  09:21:59  -5.50  -4.62  -622.841873    2      1      
iter:   8  09:24:37  -5.79  -5.05  -622.841828    1      1      
iter:   9  09:27:13  -6.13  -5.25  -622.841779    2      1      
iter:  10  09:29:47  -6.43  -5.25  -622.841949    2      1      
iter:  11  09:32:21  -6.69  -5.08  -622.841855    2      1      
iter:  12  09:34:55  -6.98  -5.32  -622.841891    2      1      
iter:  13  09:37:29  -7.24  -5.26  -622.841869    2      1      
iter:  14  09:40:03  -7.44  -5.40  -622.841810    2      1      

Converged after 14 iterations.

Dipole moment: (-59.255867, -43.662591, -1.180705) |e|*Ang

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

Kinetic:       +222.806220
Potential:     -424.984527
External:        +0.000000
XC:            -432.364913
Entropy (-ST):   -1.354259
Local:          +12.378540
--------------------------
Free energy:   -623.518939
Extrapolated:  -622.841810

Fermi level: -5.98816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86801    0.05138
  0   316     -5.82179    0.03539
  0   317     -5.77950    0.02454
  0   318     -5.75364    0.01943

  1   315     -6.09443    0.33032
  1   316     -6.07062    0.30898
  1   317     -6.05189    0.29073
  1   318     -6.01235    0.24897



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82525
  1 Mo   -0.00000    0.01202   -3.10712
  2 Mo    0.00000   -0.00259    2.35022
  3 O     2.47795    0.00263   -0.42166
  4 O    -2.47795    0.00263   -0.42166
  5 O     0.00000   -0.01733    2.27986
  6 O     0.00000   -0.00133   -3.06290
  7 Mo    0.00000   -0.17853    0.14417
  8 Mo   -0.00000    0.00667   -0.49323
  9 O     2.60183    0.00975   -0.22030
 10 O    -2.60183    0.00975   -0.22030
 11 O    -0.00000    0.00509    2.29839
 12 O    -0.00000    0.07531   -0.30722
 13 Mo   -0.00000    0.13726    0.49258
 14 Mo    0.00000   -0.00348    0.02348
 15 O     0.06213   -0.02083   -0.03344
 16 O    -0.06213   -0.02083   -0.03344
 17 O     0.00000   -0.64175   -4.30235
 18 O     0.00000   -0.09059    0.15225
 19 Mo    0.00000   -0.17702    0.28247
 20 Mo   -0.00000    0.58364    7.02815
 21 O     1.42327   -1.23317   -1.29072
 22 O    -1.42327   -1.23317   -1.29072
 23 O     0.00000   -0.07179   -0.62917
 24 O     0.00000   -0.00168    0.81435
 25 Mo   -0.00000    0.01090   -3.11495
 26 Mo    0.00000   -0.00103    2.33739
 27 O     2.47921   -0.00049   -0.42070
 28 O    -2.47921   -0.00049   -0.42070
 29 O    -0.00000    0.02331    2.29026
 30 O     0.00000   -0.01078   -3.02442
 31 Mo   -0.00000    0.21069    0.15290
 32 Mo    0.00000   -0.02387   -0.40396
 33 O     2.63243   -0.01217   -0.22491
 34 O    -2.63243   -0.01217   -0.22491
 35 O    -0.00000    0.06603    2.32854
 36 O     0.00000   -0.07744   -0.20962
 37 Mo   -0.00000    0.15184    1.01266
 38 Mo   -0.00000    0.01514    0.21568
 39 O     0.06125   -0.01199   -0.08702
 40 O    -0.06125   -0.01199   -0.08702
 41 O    -0.00000    0.19940   -5.78336
 42 O    -0.00000    0.07393   -0.24099
 43 Mo   -0.00000    0.10062    0.30410
 44 Mo   -0.00000    0.06246    9.39905
 45 O     1.73886   -0.47935   -1.53914
 46 O    -1.73886   -0.47935   -1.53914
 47 O    -0.00000    0.35761   -0.42328
 48 O    -0.00000    0.00598    0.84068
 49 Mo    0.00000   -0.03407   -3.10193
 50 Mo    0.00000   -0.00074    2.33314
 51 O     2.46889    0.00084   -0.42238
 52 O    -2.46889    0.00084   -0.42238
 53 O    -0.00000    0.00209    2.26982
 54 O    -0.00000    0.01221   -3.03005
 55 Mo    0.00000   -0.00958    0.37789
 56 Mo   -0.00000    0.02819   -0.39456
 57 O     2.60195    0.00118   -0.24598
 58 O    -2.60195    0.00118   -0.24598
 59 O     0.00000   -0.06316    2.33855
 60 O     0.00000   -0.04458   -0.32949
 61 Mo    0.00000   -0.11955    0.50731
 62 Mo    0.00000   -0.03887    0.16231
 63 O     0.07167    0.01282   -0.06015
 64 O    -0.07167    0.01282   -0.06015
 65 O     0.00000   -0.14284    0.04549
 66 O    -0.00000    0.01494   -0.37693
 67 Mo    0.00000   -0.14283    0.88335
 68 Mo   -0.00000    0.08484    1.19601
 69 O     1.25438    1.68620   -1.19781
 70 O    -1.25438    1.68620   -1.19781
 71 O     0.00000   -0.25234   -0.47257
 72 N    -0.00000    0.05924   -0.06207
 73 N     0.00000   -0.09792   -0.08610

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.970330   24.164141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063292   24.164223    ( 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  09:45:57  -5.96   +inf  -622.843363    2      1      
iter:   2  09:48:35  -5.53  -4.04  -622.836744    3      1      
iter:   3  09:51:12  -5.76  -3.29  -622.841034    2      1      
iter:   4  09:53:50  -6.03  -4.27  -622.842063    2      1      
iter:   5  09:56:28  -6.59  -4.51  -622.842217    2      1      
iter:   6  09:59:03  -7.38  -4.65  -622.841797    2      1      
iter:   7  10:01:55  -7.62  -5.26  -622.841919    2      1      

Converged after 7 iterations.

Dipole moment: (-59.255891, -43.663216, -1.180585) |e|*Ang

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

Kinetic:       +222.801533
Potential:     -424.980543
External:        +0.000000
XC:            -432.364657
Entropy (-ST):   -1.354035
Local:          +12.378765
--------------------------
Free energy:   -623.518937
Extrapolated:  -622.841919

Fermi level: -5.98815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86788    0.05133
  0   316     -5.82176    0.03539
  0   317     -5.77945    0.02452
  0   318     -5.75361    0.01943

  1   315     -6.09431    0.33022
  1   316     -6.07066    0.30902
  1   317     -6.05195    0.29080
  1   318     -6.01222    0.24884



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.82539
  1 Mo   -0.00000    0.01202   -3.10744
  2 Mo    0.00000   -0.00260    2.34991
  3 O     2.47763    0.00264   -0.42188
  4 O    -2.47763    0.00264   -0.42188
  5 O     0.00000   -0.01733    2.27925
  6 O     0.00000   -0.00132   -3.06346
  7 Mo    0.00000   -0.17859    0.14360
  8 Mo   -0.00000    0.00666   -0.49376
  9 O     2.60169    0.00974   -0.22075
 10 O    -2.60169    0.00974   -0.22075
 11 O    -0.00000    0.00510    2.29744
 12 O    -0.00000    0.07536   -0.30815
 13 Mo   -0.00000    0.13712    0.49163
 14 Mo    0.00000   -0.00356    0.02297
 15 O     0.06219   -0.02086   -0.03368
 16 O    -0.06219   -0.02086   -0.03368
 17 O     0.00000   -0.64159   -4.29802
 18 O     0.00000   -0.09060    0.15213
 19 Mo    0.00000   -0.17719    0.28233
 20 Mo   -0.00000    0.58124    7.03110
 21 O     1.42271   -1.23218   -1.29022
 22 O    -1.42271   -1.23218   -1.29022
 23 O     0.00000   -0.07185   -0.62873
 24 O     0.00000   -0.00169    0.81448
 25 Mo   -0.00000    0.01090   -3.11528
 26 Mo    0.00000   -0.00104    2.33708
 27 O     2.47889   -0.00049   -0.42091
 28 O    -2.47889   -0.00049   -0.42091
 29 O    -0.00000    0.02330    2.28965
 30 O     0.00000   -0.01076   -3.02497
 31 Mo   -0.00000    0.21077    0.15234
 32 Mo    0.00000   -0.02385   -0.40446
 33 O     2.63232   -0.01217   -0.22537
 34 O    -2.63232   -0.01217   -0.22537
 35 O    -0.00000    0.06603    2.32777
 36 O     0.00000   -0.07759   -0.21038
 37 Mo   -0.00000    0.15228    1.01197
 38 Mo   -0.00000    0.01526    0.21484
 39 O     0.06136   -0.01196   -0.08733
 40 O    -0.06136   -0.01196   -0.08733
 41 O    -0.00000    0.19952   -5.78996
 42 O    -0.00000    0.07400   -0.24090
 43 Mo   -0.00000    0.10024    0.30389
 44 Mo   -0.00000    0.06208    9.39891
 45 O     1.73968   -0.48144   -1.54002
 46 O    -1.73968   -0.48144   -1.54002
 47 O    -0.00000    0.35769   -0.42336
 48 O    -0.00000    0.00598    0.84083
 49 Mo    0.00000   -0.03407   -3.10226
 50 Mo    0.00000   -0.00073    2.33283
 51 O     2.46856    0.00084   -0.42259
 52 O    -2.46856    0.00084   -0.42259
 53 O    -0.00000    0.00211    2.26920
 54 O    -0.00000    0.01219   -3.03060
 55 Mo    0.00000   -0.00961    0.37741
 56 Mo   -0.00000    0.02816   -0.39508
 57 O     2.60181    0.00118   -0.24644
 58 O    -2.60181    0.00118   -0.24644
 59 O     0.00000   -0.06319    2.33774
 60 O     0.00000   -0.04440   -0.33020
 61 Mo    0.00000   -0.11975    0.50675
 62 Mo    0.00000   -0.03893    0.16148
 63 O     0.07193    0.01282   -0.06052
 64 O    -0.07193    0.01282   -0.06052
 65 O     0.00000   -0.14268    0.04517
 66 O    -0.00000    0.01499   -0.37689
 67 Mo    0.00000   -0.14298    0.88319
 68 Mo   -0.00000    0.08475    1.19620
 69 O     1.25577    1.68768   -1.19908
 70 O    -1.25577    1.68768   -1.19908
 71 O     0.00000   -0.25217   -0.47251
 72 N    -0.00000    0.06118   -0.06752
 73 N     0.00000   -0.09777   -0.08005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.969704   24.163971    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063206   24.164372    ( 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  10:14:04  -5.42   +inf  -622.836638    3      1      
iter:   2  10:16:59  -3.91  -3.19  -623.078733    3      1      
iter:   3  10:19:55  -4.04  -2.46  -622.841848    3      1      
iter:   4  10:22:50  -4.90  -4.31  -622.842649    2      1      
iter:   5  10:25:47  -5.34  -4.34  -622.842459    2      1      
iter:   6  10:28:43  -5.65  -4.43  -622.841901    2      1      
iter:   7  10:31:39  -5.98  -5.04  -622.841729    2      1      
iter:   8  10:34:35  -6.36  -5.18  -622.841868    2      1      
iter:   9  10:37:32  -6.63  -5.25  -622.841789    2      1      
iter:  10  10:40:28  -6.95  -5.60  -622.841853    2      1      
iter:  11  10:43:23  -7.22  -5.35  -622.841791    2      1      
iter:  12  10:46:21  -7.48  -5.70  -622.841782    2      1      

Converged after 12 iterations.

Dipole moment: (-59.255879, -43.665270, -1.180709) |e|*Ang

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

Kinetic:       +222.789330
Potential:     -424.970803
External:        +0.000000
XC:            -432.362335
Entropy (-ST):   -1.354253
Local:          +12.379153
--------------------------
Free energy:   -623.518908
Extrapolated:  -622.841782

Fermi level: -5.98820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86807    0.05139
  0   316     -5.82181    0.03539
  0   317     -5.77956    0.02454
  0   318     -5.75367    0.01943

  1   315     -6.09448    0.33032
  1   316     -6.07068    0.30899
  1   317     -6.05192    0.29071
  1   318     -6.01239    0.24897



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82509
  1 Mo   -0.00000    0.01203   -3.10713
  2 Mo    0.00000   -0.00260    2.35004
  3 O     2.47801    0.00264   -0.42164
  4 O    -2.47801    0.00264   -0.42164
  5 O     0.00000   -0.01735    2.27998
  6 O     0.00000   -0.00133   -3.06271
  7 Mo    0.00000   -0.17857    0.14443
  8 Mo   -0.00000    0.00666   -0.49309
  9 O     2.60185    0.00974   -0.22015
 10 O    -2.60185    0.00974   -0.22015
 11 O    -0.00000    0.00510    2.29858
 12 O    -0.00000    0.07542   -0.30700
 13 Mo   -0.00000    0.13709    0.49254
 14 Mo    0.00000   -0.00355    0.02366
 15 O     0.06214   -0.02086   -0.03322
 16 O    -0.06214   -0.02086   -0.03322
 17 O     0.00000   -0.64254   -4.29723
 18 O     0.00000   -0.09061    0.15226
 19 Mo    0.00000   -0.17697    0.28176
 20 Mo   -0.00000    0.58203    7.03555
 21 O     1.42433   -1.23250   -1.29150
 22 O    -1.42433   -1.23250   -1.29150
 23 O     0.00000   -0.07142   -0.62894
 24 O     0.00000   -0.00168    0.81417
 25 Mo   -0.00000    0.01093   -3.11496
 26 Mo    0.00000   -0.00103    2.33723
 27 O     2.47927   -0.00049   -0.42067
 28 O    -2.47927   -0.00049   -0.42067
 29 O    -0.00000    0.02331    2.29041
 30 O     0.00000   -0.01077   -3.02425
 31 Mo   -0.00000    0.21074    0.15317
 32 Mo    0.00000   -0.02386   -0.40385
 33 O     2.63248   -0.01217   -0.22477
 34 O    -2.63248   -0.01217   -0.22477
 35 O    -0.00000    0.06601    2.32886
 36 O     0.00000   -0.07746   -0.20927
 37 Mo   -0.00000    0.15247    1.01271
 38 Mo   -0.00000    0.01517    0.21577
 39 O     0.06129   -0.01201   -0.08688
 40 O    -0.06129   -0.01201   -0.08688
 41 O    -0.00000    0.19922   -5.78748
 42 O    -0.00000    0.07397   -0.24084
 43 Mo   -0.00000    0.10004    0.30419
 44 Mo   -0.00000    0.06273    9.39493
 45 O     1.73858   -0.48107   -1.53863
 46 O    -1.73858   -0.48107   -1.53863
 47 O    -0.00000    0.35788   -0.42346
 48 O    -0.00000    0.00598    0.84052
 49 Mo    0.00000   -0.03410   -3.10195
 50 Mo    0.00000   -0.00074    2.33297
 51 O     2.46895    0.00083   -0.42235
 52 O    -2.46895    0.00083   -0.42235
 53 O    -0.00000    0.00211    2.26995
 54 O    -0.00000    0.01220   -3.02988
 55 Mo    0.00000   -0.00959    0.37816
 56 Mo   -0.00000    0.02818   -0.39441
 57 O     2.60199    0.00118   -0.24584
 58 O    -2.60199    0.00118   -0.24584
 59 O     0.00000   -0.06316    2.33879
 60 O     0.00000   -0.04472   -0.32928
 61 Mo    0.00000   -0.11977    0.50786
 62 Mo    0.00000   -0.03884    0.16262
 63 O     0.07175    0.01287   -0.06011
 64 O    -0.07175    0.01287   -0.06011
 65 O     0.00000   -0.14266    0.04537
 66 O    -0.00000    0.01491   -0.37698
 67 Mo    0.00000   -0.14270    0.88338
 68 Mo   -0.00000    0.08580    1.19764
 69 O     1.25478    1.68680   -1.19772
 70 O    -1.25478    1.68680   -1.19772
 71 O     0.00000   -0.25269   -0.47268
 72 N    -0.00000    0.05971   -0.07518
 73 N     0.00000   -0.09885   -0.07324

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.931282   24.152844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.057920   24.173945    ( 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  10:55:08  -2.72   +inf  -622.877199    3      1      
iter:   2  10:58:04  -3.25  -2.96  -623.128947    3      1      
iter:   3  11:01:00  -3.35  -2.26  -622.971893    3      1      
iter:   4  11:03:56  -3.82  -2.60  -622.841355    3      1      
iter:   5  11:06:53  -4.22  -3.20  -622.836468    3      1      
iter:   6  11:09:50  -4.63  -3.68  -622.840297    3      1      
iter:   7  11:12:46  -4.83  -3.62  -622.833610    3      1      
iter:   8  11:15:42  -4.83  -3.50  -622.833555    2      1      
iter:   9  11:18:37  -4.84  -3.61  -622.833626    2      1      
iter:  10  11:21:33  -5.04  -3.71  -622.840191    2      1      
iter:  11  11:24:28  -5.51  -3.70  -622.835365    2      1      
iter:  12  11:27:25  -5.88  -4.05  -622.837873    2      1      
iter:  13  11:30:19  -6.14  -4.05  -622.837385    2      1      
iter:  14  11:33:16  -5.96  -4.13  -622.836802    2      1      
iter:  15  11:36:12  -6.55  -4.53  -622.836569    2      1      
iter:  16  11:39:08  -6.80  -4.71  -622.836443    2      1      
iter:  17  11:42:04  -6.93  -4.88  -622.837196    2      1      
iter:  18  11:45:00  -7.20  -4.39  -622.836352    2      1      
iter:  19  11:47:55  -7.60  -4.91  -622.836455    1      1      

Converged after 19 iterations.

Dipole moment: (-59.255898, -43.809280, -1.178725) |e|*Ang

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

Kinetic:       +222.031024
Potential:     -424.336508
External:        +0.000000
XC:            -432.238446
Entropy (-ST):   -1.355959
Local:          +12.385455
--------------------------
Free energy:   -623.514435
Extrapolated:  -622.836455

Fermi level: -5.98625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86611    0.05138
  0   316     -5.81898    0.03513
  0   317     -5.77763    0.02454
  0   318     -5.75204    0.01949

  1   315     -6.09248    0.33028
  1   316     -6.06775    0.30808
  1   317     -6.05246    0.29321
  1   318     -6.01050    0.24903



Forces in eV/Ang:
  0 O    -0.00000    0.00147    0.82505
  1 Mo   -0.00000    0.01179   -3.10784
  2 Mo    0.00000   -0.00271    2.35039
  3 O     2.47823    0.00277   -0.42164
  4 O    -2.47823    0.00277   -0.42164
  5 O     0.00000   -0.01755    2.28011
  6 O     0.00000   -0.00192   -3.06259
  7 Mo    0.00000   -0.17845    0.14453
  8 Mo   -0.00000    0.00531   -0.49245
  9 O     2.60181    0.00976   -0.22012
 10 O    -2.60181    0.00976   -0.22012
 11 O    -0.00000    0.00545    2.29801
 12 O    -0.00000    0.07530   -0.30822
 13 Mo   -0.00000    0.14615    0.50152
 14 Mo    0.00000   -0.00368    0.02630
 15 O     0.06241   -0.02040   -0.03343
 16 O    -0.06241   -0.02040   -0.03343
 17 O     0.00000   -0.68743   -4.22315
 18 O     0.00000   -0.08908    0.14795
 19 Mo    0.00000   -0.17911    0.25469
 20 Mo   -0.00000    0.67787    6.84292
 21 O     1.51277   -1.24228   -1.34284
 22 O    -1.51277   -1.24228   -1.34284
 23 O     0.00000   -0.05505   -0.62451
 24 O     0.00000   -0.00156    0.81350
 25 Mo   -0.00000    0.01195   -3.11489
 26 Mo    0.00000   -0.00098    2.33746
 27 O     2.47953   -0.00047   -0.42070
 28 O    -2.47953   -0.00047   -0.42070
 29 O    -0.00000    0.02286    2.29191
 30 O     0.00000   -0.01081   -3.02383
 31 Mo   -0.00000    0.21121    0.15358
 32 Mo    0.00000   -0.02179   -0.40820
 33 O     2.63210   -0.01198   -0.22452
 34 O    -2.63210   -0.01198   -0.22452
 35 O    -0.00000    0.06577    2.33021
 36 O     0.00000   -0.07709   -0.20312
 37 Mo   -0.00000    0.15669    0.98702
 38 Mo   -0.00000    0.01524    0.20802
 39 O     0.06148   -0.01159   -0.08507
 40 O    -0.06148   -0.01159   -0.08507
 41 O    -0.00000    0.18768   -5.67967
 42 O    -0.00000    0.07090   -0.23319
 43 Mo   -0.00000    0.08455    0.32153
 44 Mo   -0.00000    0.08251    9.50422
 45 O     1.70045   -0.49111   -1.51782
 46 O    -1.70045   -0.49111   -1.51782
 47 O    -0.00000    0.35745   -0.42274
 48 O    -0.00000    0.00622    0.84030
 49 Mo    0.00000   -0.03480   -3.10242
 50 Mo    0.00000   -0.00079    2.33373
 51 O     2.46907    0.00075   -0.42235
 52 O    -2.46907    0.00075   -0.42235
 53 O    -0.00000    0.00239    2.27147
 54 O    -0.00000    0.01240   -3.03016
 55 Mo    0.00000   -0.01014    0.37812
 56 Mo   -0.00000    0.02752   -0.39491
 57 O     2.60298    0.00078   -0.24572
 58 O    -2.60298    0.00078   -0.24572
 59 O     0.00000   -0.06287    2.33806
 60 O     0.00000   -0.04962   -0.33036
 61 Mo    0.00000   -0.11823    0.49733
 62 Mo    0.00000   -0.03906    0.16802
 63 O     0.07172    0.01147   -0.05890
 64 O    -0.07172    0.01147   -0.05890
 65 O     0.00000   -0.14005    0.02451
 66 O    -0.00000    0.00884   -0.38260
 67 Mo    0.00000   -0.13297    0.88807
 68 Mo   -0.00000    0.10804    1.27115
 69 O     1.23539    1.65748   -1.18727
 70 O    -1.23539    1.65748   -1.18727
 71 O     0.00000   -0.26211   -0.47370
 72 N    -0.00000    0.12019    0.03164
 73 N     0.00000   -0.05709   -0.42271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.967772   24.163624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062992   24.164571    ( 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  12:14:20  -2.75   +inf  -622.843059    3      1      
iter:   2  12:17:16  -3.41  -3.13  -622.949757    3      1      
iter:   3  12:20:10  -3.45  -2.66  -622.980038    3      1      
iter:   4  12:23:07  -3.72  -2.40  -622.849249    2      1      
iter:   5  12:26:04  -4.07  -3.12  -622.853172    3      1      
iter:   6  12:28:59  -4.53  -3.32  -622.842725    3      1      
iter:   7  12:31:55  -4.61  -3.85  -622.837725    3      1      
iter:   8  12:34:50  -4.85  -3.50  -622.841407    3      1      
iter:   9  12:37:46  -4.91  -4.03  -622.838868    2      1      
iter:  10  12:40:42  -5.15  -3.72  -622.845501    2      1      
iter:  11  12:43:39  -5.54  -3.68  -622.841097    2      1      
iter:  12  12:46:35  -6.02  -4.22  -622.841830    2      1      
iter:  13  12:49:29  -5.83  -4.41  -622.841101    2      1      
iter:  14  12:52:25  -6.26  -4.27  -622.842352    2      1      
iter:  15  12:55:21  -6.55  -4.36  -622.841454    2      1      
iter:  16  12:58:18  -6.87  -4.70  -622.841724    2      1      
iter:  17  13:01:14  -7.29  -4.76  -622.841692    2      1      
iter:  18  13:04:10  -7.31  -4.99  -622.841534    2      1      
iter:  19  13:07:06  -7.58  -4.93  -622.841648    2      1      

Converged after 19 iterations.

Dipole moment: (-59.255883, -43.672257, -1.180762) |e|*Ang

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

Kinetic:       +222.769825
Potential:     -424.955582
External:        +0.000000
XC:            -432.357331
Entropy (-ST):   -1.354353
Local:          +12.378617
--------------------------
Free energy:   -623.518825
Extrapolated:  -622.841648

Fermi level: -5.98824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86814    0.05140
  0   316     -5.82181    0.03538
  0   317     -5.77961    0.02454
  0   318     -5.75370    0.01943

  1   315     -6.09455    0.33035
  1   316     -6.07067    0.30895
  1   317     -6.05203    0.29079
  1   318     -6.01246    0.24900



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82517
  1 Mo   -0.00000    0.01201   -3.10743
  2 Mo    0.00000   -0.00260    2.34987
  3 O     2.47804    0.00264   -0.42186
  4 O    -2.47804    0.00264   -0.42186
  5 O     0.00000   -0.01735    2.27975
  6 O     0.00000   -0.00135   -3.06306
  7 Mo    0.00000   -0.17857    0.14439
  8 Mo   -0.00000    0.00661   -0.49300
  9 O     2.60195    0.00974   -0.22023
 10 O    -2.60195    0.00974   -0.22023
 11 O    -0.00000    0.00515    2.29817
 12 O    -0.00000    0.07580   -0.30733
 13 Mo   -0.00000    0.13730    0.49240
 14 Mo    0.00000   -0.00373    0.02381
 15 O     0.06217   -0.02092   -0.03297
 16 O    -0.06217   -0.02092   -0.03297
 17 O     0.00000   -0.64502   -4.29158
 18 O     0.00000   -0.09113    0.15244
 19 Mo    0.00000   -0.17720    0.27982
 20 Mo   -0.00000    0.58202    7.03457
 21 O     1.43075   -1.23290   -1.29633
 22 O    -1.43075   -1.23290   -1.29633
 23 O     0.00000   -0.07036   -0.62892
 24 O     0.00000   -0.00168    0.81422
 25 Mo   -0.00000    0.01097   -3.11522
 26 Mo    0.00000   -0.00103    2.33707
 27 O     2.47930   -0.00049   -0.42089
 28 O    -2.47930   -0.00049   -0.42089
 29 O    -0.00000    0.02329    2.29027
 30 O     0.00000   -0.01075   -3.02456
 31 Mo   -0.00000    0.21078    0.15321
 32 Mo    0.00000   -0.02378   -0.40392
 33 O     2.63258   -0.01216   -0.22479
 34 O    -2.63258   -0.01216   -0.22479
 35 O    -0.00000    0.06599    2.32853
 36 O     0.00000   -0.07772   -0.20935
 37 Mo   -0.00000    0.15263    1.01190
 38 Mo   -0.00000    0.01519    0.21512
 39 O     0.06133   -0.01203   -0.08693
 40 O    -0.06133   -0.01203   -0.08693
 41 O    -0.00000    0.19831   -5.78740
 42 O    -0.00000    0.07404   -0.24078
 43 Mo   -0.00000    0.09923    0.30549
 44 Mo   -0.00000    0.06241    9.39287
 45 O     1.73677   -0.48206   -1.53598
 46 O    -1.73677   -0.48206   -1.53598
 47 O    -0.00000    0.35764   -0.42324
 48 O    -0.00000    0.00599    0.84059
 49 Mo    0.00000   -0.03413   -3.10223
 50 Mo    0.00000   -0.00074    2.33282
 51 O     2.46896    0.00083   -0.42257
 52 O    -2.46896    0.00083   -0.42257
 53 O    -0.00000    0.00212    2.26979
 54 O    -0.00000    0.01217   -3.03023
 55 Mo    0.00000   -0.00963    0.37813
 56 Mo   -0.00000    0.02820   -0.39440
 57 O     2.60214    0.00117   -0.24591
 58 O    -2.60214    0.00117   -0.24591
 59 O     0.00000   -0.06318    2.33836
 60 O     0.00000   -0.04511   -0.32941
 61 Mo    0.00000   -0.12008    0.50722
 62 Mo    0.00000   -0.03862    0.16292
 63 O     0.07180    0.01294   -0.06022
 64 O    -0.07180    0.01294   -0.06022
 65 O     0.00000   -0.14169    0.04485
 66 O    -0.00000    0.01506   -0.37737
 67 Mo    0.00000   -0.14195    0.88391
 68 Mo   -0.00000    0.08433    1.19957
 69 O     1.25394    1.68645   -1.19584
 70 O    -1.25394    1.68645   -1.19584
 71 O     0.00000   -0.25353   -0.47276
 72 N    -0.00000    0.03661   -0.07690
 73 N     0.00000   -0.10299   -0.07512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.965874   24.163487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062736   24.164448    ( 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  13:32:33  -5.26   +inf  -622.850073    3      1      
iter:   2  13:35:28  -4.36  -3.41  -622.868848    3      1      
iter:   3  13:38:25  -4.56  -2.65  -622.842720    3      1      
iter:   4  13:41:20  -5.27  -3.90  -622.841718    2      1      
iter:   5  13:44:17  -5.69  -4.84  -622.842152    2      1      
iter:   6  13:47:12  -6.19  -4.50  -622.841546    2      1      
iter:   7  13:50:08  -6.49  -5.05  -622.841527    2      1      
iter:   8  13:53:05  -6.75  -5.06  -622.841606    2      1      
iter:   9  13:56:01  -7.06  -5.31  -622.841677    2      1      
iter:  10  13:58:55  -7.32  -5.25  -622.841699    2      1      
iter:  11  14:01:48  -7.84  -5.24  -622.841446    2      1      

Converged after 11 iterations.

Dipole moment: (-59.255881, -43.678720, -1.180961) |e|*Ang

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

Kinetic:       +222.731205
Potential:     -424.921519
External:        +0.000000
XC:            -432.353248
Entropy (-ST):   -1.354636
Local:          +12.379434
--------------------------
Free energy:   -623.518763
Extrapolated:  -622.841446

Fermi level: -5.98816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86826    0.05148
  0   316     -5.82167    0.03536
  0   317     -5.77961    0.02456
  0   318     -5.75362    0.01943

  1   315     -6.09461    0.33047
  1   316     -6.07054    0.30892
  1   317     -6.05181    0.29066
  1   318     -6.01255    0.24919



Forces in eV/Ang:
  0 O    -0.00000    0.00163    0.82500
  1 Mo   -0.00000    0.01200   -3.10717
  2 Mo    0.00000   -0.00261    2.35051
  3 O     2.47843    0.00265   -0.42167
  4 O    -2.47843    0.00265   -0.42167
  5 O     0.00000   -0.01739    2.28023
  6 O     0.00000   -0.00138   -3.06270
  7 Mo    0.00000   -0.17853    0.14436
  8 Mo   -0.00000    0.00659   -0.49310
  9 O     2.60189    0.00974   -0.22017
 10 O    -2.60189    0.00974   -0.22017
 11 O    -0.00000    0.00513    2.29806
 12 O    -0.00000    0.07558   -0.30728
 13 Mo   -0.00000    0.13763    0.49250
 14 Mo    0.00000   -0.00363    0.02350
 15 O     0.06212   -0.02084   -0.03328
 16 O    -0.06212   -0.02084   -0.03328
 17 O     0.00000   -0.64689   -4.28660
 18 O     0.00000   -0.09072    0.15235
 19 Mo    0.00000   -0.17637    0.27877
 20 Mo   -0.00000    0.58909    7.03234
 21 O     1.43221   -1.23233   -1.29555
 22 O    -1.43221   -1.23233   -1.29555
 23 O     0.00000   -0.06968   -0.62852
 24 O     0.00000   -0.00167    0.81401
 25 Mo   -0.00000    0.01104   -3.11494
 26 Mo    0.00000   -0.00102    2.33768
 27 O     2.47969   -0.00049   -0.42070
 28 O    -2.47969   -0.00049   -0.42070
 29 O    -0.00000    0.02327    2.29085
 30 O     0.00000   -0.01075   -3.02418
 31 Mo   -0.00000    0.21077    0.15316
 32 Mo    0.00000   -0.02370   -0.40429
 33 O     2.63254   -0.01215   -0.22474
 34 O    -2.63254   -0.01215   -0.22474
 35 O    -0.00000    0.06603    2.32844
 36 O     0.00000   -0.07761   -0.20876
 37 Mo   -0.00000    0.15325    1.01056
 38 Mo   -0.00000    0.01518    0.21505
 39 O     0.06123   -0.01202   -0.08694
 40 O    -0.06123   -0.01202   -0.08694
 41 O    -0.00000    0.19783   -5.78497
 42 O    -0.00000    0.07375   -0.24062
 43 Mo   -0.00000    0.09793    0.30572
 44 Mo   -0.00000    0.06445    9.39603
 45 O     1.73550   -0.48444   -1.53577
 46 O    -1.73550   -0.48444   -1.53577
 47 O    -0.00000    0.35790   -0.42321
 48 O    -0.00000    0.00600    0.84042
 49 Mo    0.00000   -0.03419   -3.10198
 50 Mo    0.00000   -0.00075    2.33345
 51 O     2.46936    0.00083   -0.42237
 52 O    -2.46936    0.00083   -0.42237
 53 O    -0.00000    0.00215    2.27034
 54 O    -0.00000    0.01216   -3.02988
 55 Mo    0.00000   -0.00966    0.37811
 56 Mo   -0.00000    0.02810   -0.39447
 57 O     2.60217    0.00114   -0.24583
 58 O    -2.60217    0.00114   -0.24583
 59 O     0.00000   -0.06318    2.33821
 60 O     0.00000   -0.04522   -0.32952
 61 Mo    0.00000   -0.11961    0.50715
 62 Mo    0.00000   -0.03874    0.16303
 63 O     0.07163    0.01281   -0.06048
 64 O    -0.07163    0.01281   -0.06048
 65 O     0.00000   -0.14231    0.04352
 66 O    -0.00000    0.01459   -0.37786
 67 Mo    0.00000   -0.14166    0.88369
 68 Mo   -0.00000    0.08809    1.20321
 69 O     1.25400    1.68592   -1.19719
 70 O    -1.25400    1.68592   -1.19719
 71 O     0.00000   -0.25376   -0.47279
 72 N    -0.00000    0.05616   -0.07232
 73 N     0.00000   -0.10024   -0.07238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
            O                      
                                   
          OMo   O  NMo O           
        O   O                      
         Mo   O  N Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            O    O  O              
        Mo   O    Mo   O           
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        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    0.961252   24.163198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062123   24.164328    ( 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  14:21:03  -4.39   +inf  -622.894299    3      1      
iter:   2  14:23:58  -3.23  -2.84  -623.686689    3      1      
iter:   3  14:26:54  -3.58  -2.05  -622.838002    3      1      
iter:   4  14:29:51  -4.02  -3.26  -622.844293    3      1      
iter:   5  14:32:46  -4.54  -3.89  -622.844469    2      1      
iter:   6  14:35:42  -5.01  -3.87  -622.842106    2      1      
iter:   7  14:38:39  -5.34  -4.46  -622.841292    2      1      
iter:   8  14:41:35  -5.64  -4.59  -622.841233    2      1      
iter:   9  14:44:32  -5.89  -4.64  -622.841550    2      1      
iter:  10  14:47:28  -6.21  -4.88  -622.841301    2      1      
iter:  11  14:50:24  -6.41  -4.90  -622.841710    2      1      
iter:  12  14:53:20  -6.85  -4.73  -622.841245    2      1      
iter:  13  14:56:16  -6.98  -4.88  -622.841635    2      1      
iter:  14  14:59:08  -7.29  -4.85  -622.841486    2      1      
iter:  15  15:02:00  -7.57  -5.24  -622.841345    2      1      

Converged after 15 iterations.

Dipole moment: (-59.255893, -43.695339, -1.180609) |e|*Ang

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

Kinetic:       +222.643501
Potential:     -424.847568
External:        +0.000000
XC:            -432.340257
Entropy (-ST):   -1.354524
Local:          +12.380241
--------------------------
Free energy:   -623.518607
Extrapolated:  -622.841345

Fermi level: -5.98793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.86793    0.05144
  0   316     -5.82130    0.03531
  0   317     -5.77936    0.02455
  0   318     -5.75339    0.01943

  1   315     -6.09427    0.33037
  1   316     -6.07029    0.30888
  1   317     -6.05185    0.29091
  1   318     -6.01222    0.24908


