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

User:   hao@node061.cluster
Date:   Thu Dec  2 09:54:06 2021
Arch:   x86_64
Pid:    54899
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: 149.94 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                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.425764   24.662402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.500866   25.774233    ( 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  09:57:54  +0.95   +inf  -760.984456    2      1      
iter:   2  10:00:36  +0.14  -0.93  -719.495831    36     1      
iter:   3  10:03:18  +0.39  -0.99  -635.161625    36     1      
iter:   4  10:05:58  +0.33  -1.27  -649.270982    38     1      
iter:   5  10:08:39  -0.29  -1.29  -645.516352    33     1      
iter:   6  10:11:18  -0.98  -1.31  -630.361927    37     1      
iter:   7  10:13:57  -1.45  -1.45  -632.008845    34     1      
iter:   8  10:16:37  -1.41  -1.44  -630.895060    3      1      
iter:   9  10:19:16  -1.43  -1.52  -630.226466    37     1      
iter:  10  10:21:55  -1.24  -1.67  -630.482142    34     1      
iter:  11  10:24:35  -1.53  -1.91  -630.853233    36     1      
iter:  12  10:27:12  -1.81  -1.95  -630.242160    4      1      
iter:  13  10:29:50  -2.18  -2.10  -631.296261    4      1      
iter:  14  10:32:24  -2.09  -1.97  -630.147387    35     1      
iter:  15  10:35:04  -2.27  -2.18  -629.964475    3      1      
iter:  16  10:37:43  -2.60  -2.31  -629.883032    3      1      
iter:  17  10:40:22  -3.06  -2.42  -629.853939    3      1      
iter:  18  10:43:01  -3.38  -2.48  -629.833837    3      1      
iter:  19  10:45:41  -3.54  -2.59  -629.825627    3      1      
iter:  20  10:48:22  -3.71  -2.72  -629.868702    3      1      
iter:  21  10:51:05  -3.46  -2.55  -629.819707    3      1      
iter:  22  10:53:45  -3.73  -3.06  -629.819427    3      1      
iter:  23  10:56:24  -4.00  -3.14  -629.819790    3      1      
iter:  24  10:59:06  -4.25  -3.23  -629.820845    2      1      
iter:  25  11:01:46  -4.65  -3.40  -629.821000    2      1      
iter:  26  11:04:27  -4.94  -3.49  -629.824027    2      1      
iter:  27  11:07:07  -5.55  -3.44  -629.821357    2      1      
iter:  28  11:09:47  -5.52  -3.59  -629.821697    2      1      
iter:  29  11:12:27  -5.38  -3.70  -629.823170    2      1      
iter:  30  11:15:06  -5.74  -3.63  -629.821880    3      1      
iter:  31  11:17:46  -5.79  -3.80  -629.821481    3      1      
iter:  32  11:20:26  -5.99  -4.00  -629.821874    2      1      
iter:  33  11:23:07  -6.10  -4.09  -629.821480    2      1      
iter:  34  11:25:48  -6.32  -4.22  -629.821641    2      1      
iter:  35  11:28:29  -6.53  -4.42  -629.821758    2      1      
iter:  36  11:31:10  -6.99  -4.56  -629.821746    2      1      
iter:  37  11:33:50  -7.13  -4.63  -629.821913    2      1      
iter:  38  11:36:29  -7.52  -4.57  -629.821739    2      1      

Converged after 38 iterations.

Dipole moment: (-59.243806, -43.857536, 0.005901) |e|*Ang

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

Kinetic:       +213.050475
Potential:     -419.995429
External:        +0.000000
XC:            -434.654037
Entropy (-ST):   -1.305140
Local:          +12.429822
--------------------------
Free energy:   -630.474309
Extrapolated:  -629.821739

Fermi level: -4.85426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77317    0.06838
  0   316     -4.72628    0.04835
  0   317     -4.64697    0.02483
  0   318     -4.60716    0.01731

  1   315     -4.95729    0.32754
  1   316     -4.94901    0.32027
  1   317     -4.89937    0.27150
  1   318     -4.86749    0.23689



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77337
  1 Mo    0.00000   -0.00705   -3.09250
  2 Mo    0.00000   -0.00013    2.36998
  3 O     2.47911    0.00118   -0.42617
  4 O    -2.47911    0.00118   -0.42617
  5 O    -0.00000    0.00353    2.37454
  6 O     0.00000   -0.00092   -3.05678
  7 Mo    0.00000   -0.19275    0.14949
  8 Mo   -0.00000    0.00101   -0.72082
  9 O     2.62526    0.02418   -0.21410
 10 O    -2.62526    0.02418   -0.21410
 11 O    -0.00000    0.00705    2.33783
 12 O    -0.00000    0.01560    0.00800
 13 Mo   -0.00000    0.01954    0.02182
 14 Mo   -0.00000    0.02302    0.00743
 15 O     0.00943   -0.00162    0.01566
 16 O    -0.00943   -0.00162    0.01566
 17 O     0.00000   -0.00684   -0.20968
 18 O    -0.00000    0.00278    0.02337
 19 Mo    0.00000    0.00185    0.02080
 20 Mo   -0.00000    0.09124    0.02453
 21 O    -0.01288   -0.01827    0.01559
 22 O     0.01288   -0.01827    0.01559
 23 O     0.00000   -0.03228   -0.03248
 24 O     0.00000   -0.00292    0.77214
 25 Mo   -0.00000    0.00091   -3.09326
 26 Mo    0.00000   -0.00322    2.36125
 27 O     2.47807   -0.00088   -0.42635
 28 O    -2.47807   -0.00088   -0.42635
 29 O    -0.00000    0.01001    2.37011
 30 O     0.00000   -0.00769   -3.02165
 31 Mo   -0.00000    0.20840    0.14910
 32 Mo    0.00000   -0.01256   -0.57800
 33 O     2.62570   -0.02007   -0.21485
 34 O    -2.62570   -0.02007   -0.21485
 35 O    -0.00000    0.06681    2.30694
 36 O     0.00000   -0.00036    0.02011
 37 Mo    0.00000   -0.02347    0.03498
 38 Mo    0.00000   -0.00741    0.00917
 39 O    -0.00359    0.00026    0.00933
 40 O     0.00359    0.00026    0.00933
 41 O    -0.00000    0.01932   -0.00293
 42 O    -0.00000    0.00458   -0.01039
 43 Mo    0.00000   -0.02472   -0.00109
 44 Mo    0.00000   -0.01352    0.00200
 45 O     0.05370    0.05480   -0.05835
 46 O    -0.05370    0.05480   -0.05835
 47 O     0.00000   -0.00052   -0.00264
 48 O    -0.00000    0.00351    0.77126
 49 Mo    0.00000   -0.00059   -3.08453
 50 Mo   -0.00000    0.00306    2.36266
 51 O     2.46720    0.00008   -0.42771
 52 O    -2.46720    0.00008   -0.42771
 53 O     0.00000   -0.00387    2.36970
 54 O    -0.00000    0.00645   -3.02382
 55 Mo   -0.00000    0.00179    0.38737
 56 Mo   -0.00000    0.00846   -0.58818
 57 O     2.60971    0.00313   -0.24270
 58 O    -2.60971    0.00313   -0.24270
 59 O     0.00000   -0.06195    2.31947
 60 O     0.00000   -0.02579    0.01168
 61 Mo    0.00000   -0.01382   -0.00199
 62 Mo    0.00000   -0.02945    0.00524
 63 O     0.00715   -0.01634    0.00136
 64 O    -0.00715   -0.01634    0.00136
 65 O     0.00000   -0.00058   -0.01558
 66 O     0.00000   -0.00360    0.00944
 67 Mo   -0.00000    0.01387    0.02069
 68 Mo    0.00000   -0.02443    0.06258
 69 O     0.00169    0.00032    0.01176
 70 O    -0.00169    0.00032    0.01176
 71 O     0.00000   -0.03639   -0.01711
 72 N     0.00000   -0.05122    0.20987
 73 N     0.00000   -0.02801    0.12326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.425463   24.665562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.500994   25.776093    ( 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  11:47:07  -4.46   +inf  -629.823978    3      1      
iter:   2  11:49:50  -4.95  -3.73  -629.822199    3      1      
iter:   3  11:52:32  -5.29  -3.49  -629.824848    3      1      
iter:   4  11:55:14  -5.78  -3.69  -629.822432    3      1      
iter:   5  11:57:54  -5.97  -4.10  -629.823002    3      1      
iter:   6  12:00:25  -5.85  -4.34  -629.822782    3      1      
iter:   7  12:02:50  -6.25  -4.54  -629.822879    2      1      
iter:   8  12:05:24  -6.64  -4.44  -629.822665    2      1      
iter:   9  12:07:59  -6.87  -4.70  -629.822605    2      1      
iter:  10  12:10:36  -7.41  -4.91  -629.822714    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243682, -43.860103, 0.009302) |e|*Ang

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

Kinetic:       +213.221057
Potential:     -420.166974
External:        +0.000000
XC:            -434.691993
Entropy (-ST):   -1.304827
Local:          +12.467610
--------------------------
Free energy:   -630.475127
Extrapolated:  -629.822714

Fermi level: -4.85105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77010    0.06844
  0   316     -4.72270    0.04821
  0   317     -4.64371    0.02482
  0   318     -4.60382    0.01729

  1   315     -4.95375    0.32726
  1   316     -4.94606    0.32050
  1   317     -4.89626    0.27162
  1   318     -4.86398    0.23657



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77160
  1 Mo    0.00000   -0.00705   -3.09305
  2 Mo    0.00000   -0.00014    2.37036
  3 O     2.47635    0.00119   -0.42885
  4 O    -2.47635    0.00119   -0.42885
  5 O    -0.00000    0.00353    2.37346
  6 O     0.00000   -0.00092   -3.05824
  7 Mo    0.00000   -0.19246    0.14732
  8 Mo   -0.00000    0.00101   -0.72382
  9 O     2.62486    0.02434   -0.21576
 10 O    -2.62486    0.02434   -0.21576
 11 O    -0.00000    0.00702    2.33636
 12 O    -0.00000    0.01560    0.00760
 13 Mo   -0.00000    0.01780    0.02055
 14 Mo   -0.00000    0.02305    0.00506
 15 O     0.00934   -0.00153    0.01485
 16 O    -0.00934   -0.00153    0.01485
 17 O     0.00000   -0.00665   -0.19656
 18 O    -0.00000    0.00265    0.02750
 19 Mo    0.00000   -0.00165    0.02018
 20 Mo   -0.00000    0.08973    0.01930
 21 O    -0.01783   -0.01682    0.01774
 22 O     0.01783   -0.01682    0.01774
 23 O     0.00000   -0.03234   -0.02436
 24 O     0.00000   -0.00295    0.77032
 25 Mo   -0.00000    0.00091   -3.09381
 26 Mo    0.00000   -0.00332    2.36163
 27 O     2.47532   -0.00088   -0.42903
 28 O    -2.47532   -0.00088   -0.42903
 29 O    -0.00000    0.00996    2.36893
 30 O     0.00000   -0.00766   -3.02337
 31 Mo   -0.00000    0.20811    0.14691
 32 Mo    0.00000   -0.01251   -0.58094
 33 O     2.62531   -0.02025   -0.21653
 34 O    -2.62531   -0.02025   -0.21653
 35 O    -0.00000    0.06672    2.30640
 36 O     0.00000   -0.00078    0.02027
 37 Mo    0.00000   -0.02156    0.03339
 38 Mo    0.00000   -0.00849    0.00592
 39 O    -0.00370    0.00014    0.00853
 40 O     0.00370    0.00014    0.00853
 41 O    -0.00000    0.02001   -0.00365
 42 O    -0.00000    0.00434   -0.00937
 43 Mo    0.00000   -0.02123   -0.00149
 44 Mo    0.00000   -0.01230    0.00179
 45 O     0.04801    0.05307   -0.05518
 46 O    -0.04801    0.05307   -0.05518
 47 O     0.00000   -0.00160    0.00376
 48 O    -0.00000    0.00354    0.76944
 49 Mo    0.00000   -0.00058   -3.08509
 50 Mo   -0.00000    0.00316    2.36304
 51 O     2.46448    0.00008   -0.43037
 52 O    -2.46448    0.00008   -0.43037
 53 O     0.00000   -0.00382    2.36853
 54 O    -0.00000    0.00642   -3.02553
 55 Mo   -0.00000    0.00180    0.38528
 56 Mo   -0.00000    0.00841   -0.59113
 57 O     2.60931    0.00314   -0.24443
 58 O    -2.60931    0.00314   -0.24443
 59 O     0.00000   -0.06184    2.31894
 60 O     0.00000   -0.02535    0.01188
 61 Mo    0.00000   -0.01383   -0.00169
 62 Mo    0.00000   -0.02838    0.00229
 63 O     0.00805   -0.01629    0.00025
 64 O    -0.00805   -0.01629    0.00025
 65 O     0.00000   -0.00127   -0.01645
 66 O     0.00000   -0.00334    0.01068
 67 Mo   -0.00000    0.01388    0.02086
 68 Mo    0.00000   -0.02550    0.06188
 69 O    -0.00091    0.00031    0.01267
 70 O     0.00091    0.00031    0.01267
 71 O     0.00000   -0.03535   -0.01045
 72 N     0.00000   -0.06793    0.09115
 73 N     0.00000   -0.01737    0.22347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.425284   24.666030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.501086   25.777155    ( 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  13:13:26  -4.67   +inf  -629.834389    2      1      
iter:   2  13:16:07  -3.33  -2.94  -630.422238    3      1      
iter:   3  13:18:44  -3.65  -2.23  -629.824724    3      1      
iter:   4  13:21:22  -4.40  -3.61  -629.823770    3      1      
iter:   5  13:23:58  -4.79  -4.04  -629.823157    2      1      
iter:   6  13:26:34  -5.07  -4.41  -629.822810    2      1      
iter:   7  13:29:10  -5.43  -4.73  -629.822863    2      1      
iter:   8  13:31:46  -5.76  -4.82  -629.822805    2      1      
iter:   9  13:34:23  -6.16  -4.67  -629.822994    2      1      
iter:  10  13:37:00  -6.42  -4.91  -629.822916    2      1      
iter:  11  13:39:38  -6.70  -4.96  -629.822976    2      1      
iter:  12  13:42:15  -6.99  -5.02  -629.822962    2      1      
iter:  13  13:44:53  -7.24  -5.13  -629.822951    2      1      
iter:  14  13:47:29  -7.40  -5.23  -629.822957    2      1      
iter:  15  13:50:03  -7.51  -5.31  -629.822861    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243752, -43.860813, 0.008744) |e|*Ang

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

Kinetic:       +213.035550
Potential:     -420.005280
External:        +0.000000
XC:            -434.662742
Entropy (-ST):   -1.305138
Local:          +12.462180
--------------------------
Free energy:   -630.475430
Extrapolated:  -629.822861

Fermi level: -4.85127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77010    0.06834
  0   316     -4.72349    0.04843
  0   317     -4.64404    0.02485
  0   318     -4.60420    0.01732

  1   315     -4.95433    0.32757
  1   316     -4.94588    0.32014
  1   317     -4.89631    0.27143
  1   318     -4.86464    0.23705



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77144
  1 Mo    0.00000   -0.00705   -3.09289
  2 Mo    0.00000   -0.00014    2.37140
  3 O     2.47761    0.00119   -0.42824
  4 O    -2.47761    0.00119   -0.42824
  5 O    -0.00000    0.00353    2.37429
  6 O     0.00000   -0.00092   -3.05708
  7 Mo    0.00000   -0.19250    0.14791
  8 Mo   -0.00000    0.00100   -0.72302
  9 O     2.62503    0.02430   -0.21541
 10 O    -2.62503    0.02430   -0.21541
 11 O    -0.00000    0.00702    2.33647
 12 O    -0.00000    0.01561    0.00799
 13 Mo   -0.00000    0.01773    0.02119
 14 Mo   -0.00000    0.02306    0.00616
 15 O     0.00915   -0.00156    0.01524
 16 O    -0.00915   -0.00156    0.01524
 17 O     0.00000   -0.00642   -0.19962
 18 O    -0.00000    0.00267    0.02701
 19 Mo    0.00000   -0.00140    0.02100
 20 Mo   -0.00000    0.08941    0.02846
 21 O    -0.01791   -0.01687    0.01926
 22 O     0.01791   -0.01687    0.01926
 23 O     0.00000   -0.03233   -0.02474
 24 O     0.00000   -0.00295    0.77017
 25 Mo   -0.00000    0.00091   -3.09365
 26 Mo    0.00000   -0.00331    2.36266
 27 O     2.47657   -0.00089   -0.42842
 28 O    -2.47657   -0.00089   -0.42842
 29 O    -0.00000    0.00997    2.36975
 30 O     0.00000   -0.00773   -3.02209
 31 Mo   -0.00000    0.20816    0.14751
 32 Mo    0.00000   -0.01256   -0.58030
 33 O     2.62548   -0.02020   -0.21617
 34 O    -2.62548   -0.02020   -0.21617
 35 O    -0.00000    0.06669    2.30649
 36 O     0.00000   -0.00062    0.02037
 37 Mo    0.00000   -0.02144    0.03400
 38 Mo    0.00000   -0.00851    0.00774
 39 O    -0.00388    0.00018    0.00891
 40 O     0.00388    0.00018    0.00891
 41 O    -0.00000    0.01992   -0.00279
 42 O    -0.00000    0.00427   -0.00990
 43 Mo    0.00000   -0.02132   -0.00076
 44 Mo    0.00000   -0.01315    0.00385
 45 O     0.04804    0.05308   -0.05369
 46 O    -0.04804    0.05308   -0.05369
 47 O     0.00000   -0.00085    0.00332
 48 O    -0.00000    0.00353    0.76928
 49 Mo    0.00000   -0.00058   -3.08494
 50 Mo   -0.00000    0.00315    2.36407
 51 O     2.46575    0.00008   -0.42975
 52 O    -2.46575    0.00008   -0.42975
 53 O     0.00000   -0.00383    2.36936
 54 O    -0.00000    0.00648   -3.02426
 55 Mo   -0.00000    0.00180    0.38583
 56 Mo   -0.00000    0.00847   -0.59053
 57 O     2.60948    0.00314   -0.24406
 58 O    -2.60948    0.00314   -0.24406
 59 O     0.00000   -0.06182    2.31904
 60 O     0.00000   -0.02549    0.01202
 61 Mo    0.00000   -0.01387   -0.00077
 62 Mo    0.00000   -0.02835    0.00399
 63 O     0.00763   -0.01629    0.00042
 64 O    -0.00763   -0.01629    0.00042
 65 O     0.00000   -0.00133   -0.01570
 66 O     0.00000   -0.00330    0.01024
 67 Mo   -0.00000    0.01388    0.02187
 68 Mo    0.00000   -0.02469    0.06417
 69 O    -0.00151    0.00025    0.01319
 70 O     0.00151    0.00025    0.01319
 71 O     0.00000   -0.03607   -0.01093
 72 N     0.00000   -0.06139    0.11775
 73 N     0.00000   -0.01430    0.20248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.424836   24.667804    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.501460   25.780225    ( 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  14:30:30  -4.20   +inf  -629.874998    3      1      
iter:   2  14:33:09  -3.08  -2.81  -630.875697    3      1      
iter:   3  14:35:47  -3.42  -2.07  -629.829095    3      1      
iter:   4  14:38:26  -4.01  -3.26  -629.825606    3      1      
iter:   5  14:41:05  -4.65  -3.74  -629.824057    3      1      
iter:   6  14:43:46  -4.93  -4.25  -629.823485    3      1      
iter:   7  14:46:26  -5.26  -4.42  -629.823426    2      1      
iter:   8  14:49:05  -5.55  -4.40  -629.823573    2      1      
iter:   9  14:51:44  -5.91  -4.62  -629.823421    2      1      
iter:  10  14:54:21  -6.23  -4.42  -629.823608    2      1      
iter:  11  14:56:59  -6.37  -4.68  -629.823763    2      1      
iter:  12  14:59:34  -6.77  -4.70  -629.823622    2      1      
iter:  13  15:02:09  -6.91  -4.92  -629.823662    2      1      
iter:  14  15:04:43  -7.12  -5.04  -629.823606    2      1      
iter:  15  15:07:17  -7.33  -5.12  -629.823646    2      1      
iter:  16  15:09:52  -7.63  -5.04  -629.823598    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243768, -43.860465, 0.008132) |e|*Ang

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

Kinetic:       +212.764963
Potential:     -419.788155
External:        +0.000000
XC:            -434.610004
Entropy (-ST):   -1.305102
Local:          +12.462150
--------------------------
Free energy:   -630.476149
Extrapolated:  -629.823598

Fermi level: -4.85196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77084    0.06836
  0   316     -4.72406    0.04838
  0   317     -4.64471    0.02484
  0   318     -4.60484    0.01731

  1   315     -4.95494    0.32750
  1   316     -4.94665    0.32022
  1   317     -4.89702    0.27146
  1   318     -4.86525    0.23696



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77144
  1 Mo    0.00000   -0.00707   -3.09291
  2 Mo    0.00000   -0.00014    2.37076
  3 O     2.47736    0.00119   -0.42825
  4 O    -2.47736    0.00119   -0.42825
  5 O    -0.00000    0.00353    2.37428
  6 O     0.00000   -0.00091   -3.05737
  7 Mo    0.00000   -0.19248    0.14828
  8 Mo   -0.00000    0.00099   -0.72268
  9 O     2.62499    0.02429   -0.21520
 10 O    -2.62499    0.02429   -0.21520
 11 O    -0.00000    0.00702    2.33629
 12 O    -0.00000    0.01559    0.00791
 13 Mo   -0.00000    0.01706    0.02086
 14 Mo   -0.00000    0.02306    0.00597
 15 O     0.00923   -0.00148    0.01547
 16 O    -0.00923   -0.00148    0.01547
 17 O     0.00000   -0.00593   -0.19527
 18 O    -0.00000    0.00265    0.02689
 19 Mo    0.00000   -0.00137    0.02173
 20 Mo   -0.00000    0.08784    0.03865
 21 O    -0.01823   -0.01656    0.01844
 22 O     0.01823   -0.01656    0.01844
 23 O     0.00000   -0.03234   -0.02526
 24 O     0.00000   -0.00295    0.77016
 25 Mo   -0.00000    0.00092   -3.09367
 26 Mo    0.00000   -0.00330    2.36203
 27 O     2.47632   -0.00089   -0.42843
 28 O    -2.47632   -0.00089   -0.42843
 29 O    -0.00000    0.00996    2.36979
 30 O     0.00000   -0.00772   -3.02243
 31 Mo   -0.00000    0.20813    0.14790
 32 Mo    0.00000   -0.01257   -0.57986
 33 O     2.62543   -0.02020   -0.21598
 34 O    -2.62543   -0.02020   -0.21598
 35 O    -0.00000    0.06668    2.30624
 36 O     0.00000   -0.00083    0.02041
 37 Mo    0.00000   -0.02058    0.03331
 38 Mo    0.00000   -0.00840    0.00753
 39 O    -0.00379    0.00010    0.00917
 40 O     0.00379    0.00010    0.00917
 41 O    -0.00000    0.01979   -0.00304
 42 O    -0.00000    0.00437   -0.01005
 43 Mo    0.00000   -0.02126    0.00001
 44 Mo    0.00000   -0.01342    0.00455
 45 O     0.04759    0.05263   -0.05402
 46 O    -0.04759    0.05263   -0.05402
 47 O     0.00000   -0.00081    0.00296
 48 O    -0.00000    0.00353    0.76927
 49 Mo    0.00000   -0.00058   -3.08493
 50 Mo   -0.00000    0.00314    2.36345
 51 O     2.46550    0.00008   -0.42976
 52 O    -2.46550    0.00008   -0.42976
 53 O     0.00000   -0.00383    2.36941
 54 O    -0.00000    0.00647   -3.02460
 55 Mo   -0.00000    0.00181    0.38622
 56 Mo   -0.00000    0.00850   -0.59014
 57 O     2.60941    0.00315   -0.24387
 58 O    -2.60941    0.00315   -0.24387
 59 O     0.00000   -0.06181    2.31877
 60 O     0.00000   -0.02522    0.01212
 61 Mo    0.00000   -0.01387   -0.00100
 62 Mo    0.00000   -0.02846    0.00375
 63 O     0.00775   -0.01629    0.00065
 64 O    -0.00775   -0.01629    0.00065
 65 O     0.00000   -0.00134   -0.01608
 66 O     0.00000   -0.00340    0.01009
 67 Mo   -0.00000    0.01381    0.02259
 68 Mo    0.00000   -0.02458    0.06449
 69 O    -0.00129    0.00025    0.01260
 70 O     0.00129    0.00025    0.01260
 71 O     0.00000   -0.03605   -0.01128
 72 N     0.00000   -0.05452    0.26681
 73 N     0.00000   -0.01805    0.01923

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.424679   24.669089    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.501542   25.780549    ( 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  15:39:58  -5.02   +inf  -629.829701    3      1      
iter:   2  15:42:38  -4.34  -3.39  -629.857667    3      1      
iter:   3  15:45:15  -4.52  -2.75  -629.826379    3      1      
iter:   4  15:47:54  -5.20  -3.61  -629.824070    3      1      
iter:   5  15:50:32  -5.70  -4.39  -629.824350    3      1      
iter:   6  15:53:13  -5.87  -4.37  -629.824117    3      1      
iter:   7  15:55:52  -6.19  -4.63  -629.824187    2      1      
iter:   8  15:58:31  -6.63  -4.54  -629.823969    2      1      
iter:   9  16:01:10  -6.86  -4.87  -629.824012    2      1      
iter:  10  16:03:50  -7.27  -5.10  -629.824013    2      1      
iter:  11  16:06:30  -7.42  -5.12  -629.823885    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243732, -43.861452, 0.009043) |e|*Ang

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

Kinetic:       +212.926723
Potential:     -419.921357
External:        +0.000000
XC:            -434.639430
Entropy (-ST):   -1.305152
Local:          +12.462755
--------------------------
Free energy:   -630.476461
Extrapolated:  -629.823885

Fermi level: -4.85084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76970    0.06836
  0   316     -4.72316    0.04847
  0   317     -4.64368    0.02487
  0   318     -4.60399    0.01736

  1   315     -4.95406    0.32771
  1   316     -4.94531    0.32003
  1   317     -4.89584    0.27140
  1   318     -4.86424    0.23709



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77112
  1 Mo    0.00000   -0.00706   -3.09292
  2 Mo    0.00000   -0.00014    2.37057
  3 O     2.47779    0.00119   -0.42855
  4 O    -2.47779    0.00119   -0.42855
  5 O    -0.00000    0.00354    2.37419
  6 O     0.00000   -0.00092   -3.05753
  7 Mo    0.00000   -0.19243    0.14850
  8 Mo   -0.00000    0.00099   -0.72268
  9 O     2.62541    0.02430   -0.21506
 10 O    -2.62541    0.02430   -0.21506
 11 O    -0.00000    0.00702    2.33669
 12 O    -0.00000    0.01561    0.00842
 13 Mo   -0.00000    0.01664    0.02087
 14 Mo   -0.00000    0.02305    0.00644
 15 O     0.00922   -0.00153    0.01565
 16 O    -0.00922   -0.00153    0.01565
 17 O     0.00000   -0.00583   -0.19075
 18 O    -0.00000    0.00264    0.02701
 19 Mo    0.00000   -0.00097    0.02161
 20 Mo   -0.00000    0.08692    0.03390
 21 O    -0.01952   -0.01571    0.02177
 22 O     0.01952   -0.01571    0.02177
 23 O     0.00000   -0.03230   -0.02546
 24 O     0.00000   -0.00293    0.76984
 25 Mo   -0.00000    0.00091   -3.09368
 26 Mo    0.00000   -0.00330    2.36182
 27 O     2.47676   -0.00089   -0.42872
 28 O    -2.47676   -0.00089   -0.42872
 29 O    -0.00000    0.00997    2.36962
 30 O     0.00000   -0.00773   -3.02257
 31 Mo   -0.00000    0.20809    0.14810
 32 Mo    0.00000   -0.01261   -0.57985
 33 O     2.62585   -0.02022   -0.21584
 34 O    -2.62585   -0.02022   -0.21584
 35 O    -0.00000    0.06667    2.30668
 36 O     0.00000   -0.00087    0.02082
 37 Mo    0.00000   -0.02013    0.03324
 38 Mo    0.00000   -0.00827    0.00838
 39 O    -0.00378    0.00014    0.00935
 40 O     0.00378    0.00014    0.00935
 41 O    -0.00000    0.01968   -0.00289
 42 O    -0.00000    0.00413   -0.00968
 43 Mo    0.00000   -0.02160   -0.00016
 44 Mo    0.00000   -0.01248    0.00356
 45 O     0.04608    0.05162   -0.05049
 46 O    -0.04608    0.05162   -0.05049
 47 O     0.00000   -0.00054    0.00330
 48 O    -0.00000    0.00351    0.76894
 49 Mo    0.00000   -0.00057   -3.08498
 50 Mo   -0.00000    0.00314    2.36323
 51 O     2.46593    0.00008   -0.43005
 52 O    -2.46593    0.00008   -0.43005
 53 O     0.00000   -0.00384    2.36925
 54 O    -0.00000    0.00648   -3.02474
 55 Mo   -0.00000    0.00180    0.38647
 56 Mo   -0.00000    0.00854   -0.59016
 57 O     2.60984    0.00315   -0.24374
 58 O    -2.60984    0.00315   -0.24374
 59 O     0.00000   -0.06180    2.31923
 60 O     0.00000   -0.02518    0.01256
 61 Mo    0.00000   -0.01388   -0.00006
 62 Mo    0.00000   -0.02855    0.00464
 63 O     0.00745   -0.01628    0.00067
 64 O    -0.00745   -0.01628    0.00067
 65 O     0.00000   -0.00131   -0.01614
 66 O     0.00000   -0.00315    0.01041
 67 Mo   -0.00000    0.01384    0.02192
 68 Mo    0.00000   -0.02523    0.06392
 69 O    -0.00195    0.00023    0.01466
 70 O     0.00195    0.00023    0.01466
 71 O     0.00000   -0.03637   -0.01096
 72 N     0.00000   -0.06448    0.16934
 73 N     0.00000   -0.01134    0.11995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.424182   24.671927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.502054   25.782591    ( 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  16:46:33  -4.19   +inf  -629.888582    3      1      
iter:   2  16:49:13  -2.97  -2.75  -631.207373    3      1      
iter:   3  16:51:51  -3.28  -2.01  -629.829322    3      1      
iter:   4  16:54:30  -3.86  -3.31  -629.826190    3      1      
iter:   5  16:57:10  -4.47  -3.86  -629.825451    2      1      
iter:   6  16:59:49  -4.81  -4.14  -629.825068    2      1      
iter:   7  17:02:29  -5.10  -4.42  -629.824859    2      1      
iter:   8  17:05:10  -5.49  -4.63  -629.824477    2      1      
iter:   9  17:07:49  -5.75  -4.47  -629.824859    2      1      
iter:  10  17:10:28  -6.05  -4.64  -629.824772    2      1      
iter:  11  17:13:06  -6.39  -4.80  -629.824676    2      1      
iter:  12  17:15:44  -6.59  -4.80  -629.824701    2      1      
iter:  13  17:18:23  -6.87  -5.09  -629.824637    2      1      
iter:  14  17:20:44  -7.10  -4.96  -629.824730    2      1      
iter:  15  17:23:05  -7.41  -5.15  -629.824655    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243748, -43.864264, 0.012395) |e|*Ang

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

Kinetic:       +212.966439
Potential:     -419.950696
External:        +0.000000
XC:            -434.649881
Entropy (-ST):   -1.304901
Local:          +12.461934
--------------------------
Free energy:   -630.477105
Extrapolated:  -629.824655

Fermi level: -4.84786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76677    0.06838
  0   316     -4.71992    0.04837
  0   317     -4.64066    0.02486
  0   318     -4.60075    0.01731

  1   315     -4.95084    0.32750
  1   316     -4.94252    0.32020
  1   317     -4.89299    0.27154
  1   318     -4.86108    0.23690



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77114
  1 Mo    0.00000   -0.00706   -3.09283
  2 Mo    0.00000   -0.00014    2.37034
  3 O     2.47728    0.00119   -0.42844
  4 O    -2.47728    0.00119   -0.42844
  5 O    -0.00000    0.00354    2.37457
  6 O     0.00000   -0.00092   -3.05751
  7 Mo    0.00000   -0.19250    0.14825
  8 Mo   -0.00000    0.00098   -0.72322
  9 O     2.62503    0.02433   -0.21521
 10 O    -2.62503    0.02433   -0.21521
 11 O    -0.00000    0.00703    2.33633
 12 O    -0.00000    0.01557    0.00816
 13 Mo   -0.00000    0.01589    0.01979
 14 Mo   -0.00000    0.02306    0.00584
 15 O     0.00912   -0.00128    0.01573
 16 O    -0.00912   -0.00128    0.01573
 17 O     0.00000   -0.00530   -0.18438
 18 O    -0.00000    0.00266    0.02668
 19 Mo    0.00000   -0.00108    0.02039
 20 Mo   -0.00000    0.08460    0.03387
 21 O    -0.02051   -0.01378    0.02255
 22 O     0.02051   -0.01378    0.02255
 23 O     0.00000   -0.03230   -0.02286
 24 O     0.00000   -0.00292    0.76984
 25 Mo   -0.00000    0.00090   -3.09359
 26 Mo    0.00000   -0.00330    2.36164
 27 O     2.47624   -0.00089   -0.42862
 28 O    -2.47624   -0.00089   -0.42862
 29 O    -0.00000    0.00995    2.37001
 30 O     0.00000   -0.00772   -3.02257
 31 Mo   -0.00000    0.20815    0.14786
 32 Mo    0.00000   -0.01261   -0.58018
 33 O     2.62546   -0.02024   -0.21599
 34 O    -2.62546   -0.02024   -0.21599
 35 O    -0.00000    0.06668    2.30612
 36 O     0.00000   -0.00100    0.02068
 37 Mo    0.00000   -0.01913    0.03173
 38 Mo    0.00000   -0.00827    0.00739
 39 O    -0.00387   -0.00011    0.00946
 40 O     0.00387   -0.00011    0.00946
 41 O    -0.00000    0.01930   -0.00407
 42 O    -0.00000    0.00415   -0.00948
 43 Mo    0.00000   -0.02155   -0.00139
 44 Mo    0.00000   -0.01206    0.00416
 45 O     0.04475    0.04938   -0.04902
 46 O    -0.04475    0.04938   -0.04902
 47 O     0.00000   -0.00181    0.00464
 48 O    -0.00000    0.00351    0.76894
 49 Mo    0.00000   -0.00056   -3.08488
 50 Mo   -0.00000    0.00314    2.36305
 51 O     2.46542    0.00008   -0.42996
 52 O    -2.46542    0.00008   -0.42996
 53 O     0.00000   -0.00382    2.36966
 54 O    -0.00000    0.00647   -3.02475
 55 Mo   -0.00000    0.00181    0.38630
 56 Mo   -0.00000    0.00855   -0.59056
 57 O     2.60945    0.00315   -0.24390
 58 O    -2.60945    0.00315   -0.24390
 59 O     0.00000   -0.06182    2.31867
 60 O     0.00000   -0.02495    0.01245
 61 Mo    0.00000   -0.01392   -0.00034
 62 Mo    0.00000   -0.02859    0.00372
 63 O     0.00754   -0.01629    0.00071
 64 O    -0.00754   -0.01629    0.00071
 65 O     0.00000   -0.00110   -0.01744
 66 O     0.00000   -0.00323    0.01050
 67 Mo   -0.00000    0.01387    0.01979
 68 Mo    0.00000   -0.02549    0.06414
 69 O    -0.00141    0.00024    0.01387
 70 O     0.00141    0.00024    0.01387
 71 O     0.00000   -0.03504   -0.00951
 72 N     0.00000   -0.07965    0.03676
 73 N     0.00000   -0.00547    0.20008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.419168   24.689796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.508010   25.806593    ( 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  17:28:58  -2.57   +inf  -630.100885    4      1      
iter:   2  17:31:34  -2.33  -2.42  -635.416107    36     1      
iter:   3  17:34:10  -2.69  -1.72  -629.964474    4      1      
iter:   4  17:36:43  -3.10  -2.50  -629.841810    4      1      
iter:   5  17:39:16  -3.75  -3.13  -629.830365    3      1      
iter:   6  17:41:51  -3.92  -3.61  -629.826784    3      1      
iter:   7  17:44:25  -4.25  -3.76  -629.825383    3      1      
iter:   8  17:46:59  -4.54  -3.65  -629.827729    2      1      
iter:   9  17:49:32  -4.91  -3.69  -629.824926    2      1      
iter:  10  17:52:05  -5.21  -3.57  -629.825540    3      1      
iter:  11  17:54:40  -5.22  -3.71  -629.826480    3      1      
iter:  12  17:57:14  -5.36  -4.04  -629.826038    2      1      
iter:  13  17:59:48  -5.55  -4.25  -629.826595    2      1      
iter:  14  18:02:23  -5.79  -4.00  -629.825774    2      1      
iter:  15  18:04:57  -6.03  -4.48  -629.825781    2      1      
iter:  16  18:07:32  -6.35  -4.36  -629.826021    2      1      
iter:  17  18:10:07  -6.43  -4.35  -629.825579    3      1      
iter:  18  18:12:43  -6.66  -4.34  -629.825763    2      1      
iter:  19  18:15:18  -6.91  -4.66  -629.825768    2      1      
iter:  20  18:17:55  -7.06  -4.78  -629.825922    2      1      
iter:  21  18:20:20  -7.36  -4.90  -629.825927    2      1      
iter:  22  18:22:41  -7.45  -4.86  -629.825789    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243741, -43.866480, 0.012657) |e|*Ang

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

Kinetic:       +211.496185
Potential:     -418.774185
External:        +0.000000
XC:            -434.351966
Entropy (-ST):   -1.304948
Local:          +12.456650
--------------------------
Free energy:   -630.478263
Extrapolated:  -629.825789

Fermi level: -4.84762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76669    0.06845
  0   316     -4.71983    0.04843
  0   317     -4.64053    0.02488
  0   318     -4.60099    0.01739

  1   315     -4.95089    0.32775
  1   316     -4.94207    0.32000
  1   317     -4.89265    0.27143
  1   318     -4.86083    0.23688



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77120
  1 Mo    0.00000   -0.00714   -3.09389
  2 Mo    0.00000   -0.00016    2.36983
  3 O     2.47768    0.00119   -0.42886
  4 O    -2.47768    0.00119   -0.42886
  5 O    -0.00000    0.00358    2.37458
  6 O     0.00000   -0.00093   -3.05780
  7 Mo    0.00000   -0.19249    0.14822
  8 Mo   -0.00000    0.00094   -0.72313
  9 O     2.62587    0.02427   -0.21492
 10 O    -2.62587    0.02427   -0.21492
 11 O    -0.00000    0.00703    2.33735
 12 O    -0.00000    0.01544    0.00915
 13 Mo   -0.00000    0.00963    0.01723
 14 Mo   -0.00000    0.02293    0.00609
 15 O     0.00951   -0.00094    0.01650
 16 O    -0.00951   -0.00094    0.01650
 17 O    -0.00000    0.00068   -0.13973
 18 O    -0.00000    0.00253    0.02631
 19 Mo    0.00000    0.00102    0.02316
 20 Mo   -0.00000    0.06274    0.08523
 21 O    -0.02617   -0.00863    0.02533
 22 O     0.02617   -0.00863    0.02533
 23 O     0.00000   -0.03262   -0.02568
 24 O     0.00000   -0.00291    0.76991
 25 Mo   -0.00000    0.00093   -3.09463
 26 Mo    0.00000   -0.00327    2.36115
 27 O     2.47663   -0.00089   -0.42905
 28 O    -2.47663   -0.00089   -0.42905
 29 O    -0.00000    0.00990    2.36966
 30 O     0.00000   -0.00771   -3.02283
 31 Mo   -0.00000    0.20818    0.14784
 32 Mo    0.00000   -0.01278   -0.58032
 33 O     2.62623   -0.02023   -0.21578
 34 O    -2.62623   -0.02023   -0.21578
 35 O    -0.00000    0.06667    2.30711
 36 O     0.00000   -0.00214    0.02186
 37 Mo    0.00000   -0.01119    0.02584
 38 Mo    0.00000   -0.00804    0.00789
 39 O    -0.00332   -0.00047    0.01045
 40 O     0.00332   -0.00047    0.01045
 41 O    -0.00000    0.01743   -0.00292
 42 O    -0.00000    0.00365   -0.00821
 43 Mo    0.00000   -0.02282    0.00095
 44 Mo    0.00000   -0.01140    0.00730
 45 O     0.03784    0.04234   -0.04185
 46 O    -0.03784    0.04234   -0.04185
 47 O     0.00000    0.00025    0.00306
 48 O    -0.00000    0.00349    0.76893
 49 Mo    0.00000   -0.00048   -3.08591
 50 Mo   -0.00000    0.00313    2.36256
 51 O     2.46580    0.00008   -0.43036
 52 O    -2.46580    0.00008   -0.43036
 53 O     0.00000   -0.00386    2.36953
 54 O    -0.00000    0.00642   -3.02503
 55 Mo   -0.00000    0.00180    0.38623
 56 Mo   -0.00000    0.00882   -0.59132
 57 O     2.61013    0.00320   -0.24360
 58 O    -2.61013    0.00320   -0.24360
 59 O     0.00000   -0.06180    2.31972
 60 O     0.00000   -0.02303    0.01440
 61 Mo    0.00000   -0.01409    0.00056
 62 Mo    0.00000   -0.02870    0.00427
 63 O     0.00756   -0.01630    0.00097
 64 O    -0.00756   -0.01630    0.00097
 65 O     0.00000   -0.00116   -0.01859
 66 O     0.00000   -0.00283    0.01179
 67 Mo   -0.00000    0.01352    0.02127
 68 Mo    0.00000   -0.02574    0.06609
 69 O    -0.00163    0.00031    0.01477
 70 O     0.00163    0.00031    0.01477
 71 O     0.00000   -0.03666   -0.01099
 72 N    -0.00000    0.02019    0.94719
 73 N     0.00000   -0.16271   -0.73205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.417204   24.705185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.510932   25.812798    ( 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  18:28:39  -3.07   +inf  -629.851228    4      1      
iter:   2  18:31:17  -3.65  -3.14  -629.874321    4      1      
iter:   3  18:33:54  -3.92  -2.86  -629.854274    3      1      
iter:   4  18:36:31  -4.34  -2.86  -629.839251    3      1      
iter:   5  18:39:05  -4.43  -3.46  -629.837154    3      1      
iter:   6  18:41:39  -4.19  -3.46  -629.832644    3      1      
iter:   7  18:44:15  -4.53  -3.65  -629.833470    3      1      
iter:   8  18:46:50  -4.89  -3.54  -629.831172    2      1      
iter:   9  18:49:25  -5.02  -3.90  -629.830463    3      1      
iter:  10  18:51:59  -5.76  -4.16  -629.831169    3      1      
iter:  11  18:54:33  -5.62  -3.93  -629.829845    3      1      
iter:  12  18:57:09  -5.49  -3.87  -629.830320    3      1      
iter:  13  18:59:43  -5.85  -4.34  -629.830189    2      1      
iter:  14  19:02:18  -6.03  -4.34  -629.830262    2      1      
iter:  15  19:04:52  -6.67  -4.58  -629.830339    2      1      
iter:  16  19:07:26  -6.79  -4.75  -629.830440    2      1      
iter:  17  19:10:01  -7.22  -4.91  -629.830346    2      1      
iter:  18  19:12:25  -7.19  -4.81  -629.830500    2      1      
iter:  19  19:14:45  -7.73  -4.82  -629.830371    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243615, -43.883799, 0.033513) |e|*Ang

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

Kinetic:       +212.731193
Potential:     -419.773445
External:        +0.000000
XC:            -434.593069
Entropy (-ST):   -1.304085
Local:          +12.456992
--------------------------
Free energy:   -630.482413
Extrapolated:  -629.830371

Fermi level: -4.82747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74650    0.06843
  0   316     -4.69958    0.04838
  0   317     -4.62055    0.02492
  0   318     -4.58031    0.01731

  1   315     -4.93044    0.32750
  1   316     -4.92200    0.32007
  1   317     -4.87289    0.27184
  1   318     -4.84044    0.23662



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77030
  1 Mo    0.00000   -0.00710   -3.09240
  2 Mo    0.00000   -0.00017    2.37129
  3 O     2.47754    0.00118   -0.42832
  4 O    -2.47754    0.00118   -0.42832
  5 O    -0.00000    0.00360    2.37563
  6 O     0.00000   -0.00092   -3.05695
  7 Mo    0.00000   -0.19248    0.14774
  8 Mo   -0.00000    0.00092   -0.72454
  9 O     2.62545    0.02444   -0.21509
 10 O    -2.62545    0.02444   -0.21509
 11 O    -0.00000    0.00704    2.33735
 12 O    -0.00000    0.01539    0.00956
 13 Mo   -0.00000    0.00567    0.01241
 14 Mo   -0.00000    0.02290    0.00353
 15 O     0.00918   -0.00010    0.01685
 16 O    -0.00918   -0.00010    0.01685
 17 O    -0.00000    0.00258   -0.09568
 18 O    -0.00000    0.00251    0.02563
 19 Mo    0.00000    0.00143    0.01409
 20 Mo   -0.00000    0.05151    0.03410
 21 O    -0.03360    0.00223    0.03638
 22 O     0.03360    0.00223    0.03638
 23 O     0.00000   -0.03241   -0.01134
 24 O     0.00000   -0.00285    0.76897
 25 Mo   -0.00000    0.00086   -3.09313
 26 Mo    0.00000   -0.00329    2.36275
 27 O     2.47648   -0.00087   -0.42852
 28 O    -2.47648   -0.00087   -0.42852
 29 O    -0.00000    0.00987    2.37030
 30 O     0.00000   -0.00762   -3.02207
 31 Mo   -0.00000    0.20819    0.14736
 32 Mo    0.00000   -0.01278   -0.58118
 33 O     2.62577   -0.02043   -0.21599
 34 O    -2.62577   -0.02043   -0.21599
 35 O    -0.00000    0.06669    2.30617
 36 O     0.00000   -0.00281    0.02243
 37 Mo    0.00000   -0.00637    0.01923
 38 Mo    0.00000   -0.00819    0.00556
 39 O    -0.00358   -0.00135    0.01091
 40 O     0.00358   -0.00135    0.01091
 41 O    -0.00000    0.01465   -0.00569
 42 O    -0.00000    0.00240   -0.00599
 43 Mo    0.00000   -0.02322   -0.00820
 44 Mo    0.00000   -0.00553    0.00092
 45 O     0.02873    0.03007   -0.02713
 46 O    -0.02873    0.03007   -0.02713
 47 O     0.00000   -0.00489    0.01133
 48 O    -0.00000    0.00342    0.76796
 49 Mo    0.00000   -0.00042   -3.08451
 50 Mo   -0.00000    0.00316    2.36417
 51 O     2.46567    0.00008   -0.42985
 52 O    -2.46567    0.00008   -0.42985
 53 O     0.00000   -0.00386    2.37029
 54 O    -0.00000    0.00632   -3.02429
 55 Mo   -0.00000    0.00179    0.38590
 56 Mo   -0.00000    0.00884   -0.59242
 57 O     2.60966    0.00322   -0.24381
 58 O    -2.60966    0.00322   -0.24381
 59 O     0.00000   -0.06182    2.31882
 60 O     0.00000   -0.02205    0.01527
 61 Mo    0.00000   -0.01418    0.00076
 62 Mo    0.00000   -0.02850    0.00235
 63 O     0.00714   -0.01630    0.00058
 64 O    -0.00714   -0.01630    0.00058
 65 O     0.00000    0.00103   -0.02232
 66 O     0.00000   -0.00171    0.01345
 67 Mo   -0.00000    0.01361    0.00680
 68 Mo    0.00000   -0.02975    0.05927
 69 O    -0.00006    0.00021    0.01670
 70 O     0.00006    0.00021    0.01670
 71 O     0.00000   -0.03165   -0.00262
 72 N     0.00000   -0.01039   -0.16904
 73 N     0.00000   -0.05221    0.25000

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.417752   24.704772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.511580   25.814606    ( 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  19:20:39  -4.41   +inf  -629.866944    3      1      
iter:   2  19:23:15  -3.27  -2.90  -630.502290    3      1      
iter:   3  19:25:54  -3.61  -2.17  -629.835414    3      1      
iter:   4  19:28:30  -4.14  -3.29  -629.832296    3      1      
iter:   5  19:31:04  -4.78  -3.79  -629.830486    3      1      
iter:   6  19:33:37  -4.97  -4.15  -629.830152    3      1      
iter:   7  19:36:10  -5.29  -4.19  -629.830134    3      1      
iter:   8  19:38:44  -5.59  -4.17  -629.830343    2      1      
iter:   9  19:41:18  -5.87  -4.39  -629.830461    2      1      
iter:  10  19:43:51  -6.09  -4.66  -629.830654    2      1      
iter:  11  19:46:25  -6.44  -4.62  -629.830448    2      1      
iter:  12  19:48:59  -6.79  -4.68  -629.830355    2      1      
iter:  13  19:51:33  -6.76  -4.47  -629.830554    2      1      
iter:  14  19:54:06  -7.10  -4.94  -629.830459    2      1      
iter:  15  19:56:40  -7.23  -5.04  -629.830513    2      1      
iter:  16  19:59:03  -7.48  -5.37  -629.830507    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243654, -43.881146, 0.030294) |e|*Ang

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

Kinetic:       +212.353867
Potential:     -419.469488
External:        +0.000000
XC:            -434.515696
Entropy (-ST):   -1.304117
Local:          +12.452869
--------------------------
Free energy:   -630.482566
Extrapolated:  -629.830507

Fermi level: -4.83075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74986    0.06848
  0   316     -4.70268    0.04832
  0   317     -4.62378    0.02491
  0   318     -4.58361    0.01731

  1   315     -4.93367    0.32745
  1   316     -4.92537    0.32016
  1   317     -4.87615    0.27182
  1   318     -4.84363    0.23652



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77093
  1 Mo    0.00000   -0.00711   -3.09240
  2 Mo    0.00000   -0.00017    2.37085
  3 O     2.47724    0.00117   -0.42843
  4 O    -2.47724    0.00117   -0.42843
  5 O    -0.00000    0.00359    2.37519
  6 O     0.00000   -0.00092   -3.05750
  7 Mo    0.00000   -0.19250    0.14770
  8 Mo   -0.00000    0.00092   -0.72448
  9 O     2.62550    0.02440   -0.21525
 10 O    -2.62550    0.02440   -0.21525
 11 O    -0.00000    0.00704    2.33715
 12 O    -0.00000    0.01539    0.00954
 13 Mo   -0.00000    0.00557    0.01227
 14 Mo   -0.00000    0.02292    0.00387
 15 O     0.00940   -0.00012    0.01695
 16 O    -0.00940   -0.00012    0.01695
 17 O    -0.00000    0.00235   -0.09920
 18 O    -0.00000    0.00250    0.02571
 19 Mo    0.00000    0.00078    0.01452
 20 Mo   -0.00000    0.05355    0.04293
 21 O    -0.03234    0.00087    0.03239
 22 O     0.03234    0.00087    0.03239
 23 O     0.00000   -0.03242   -0.01445
 24 O     0.00000   -0.00286    0.76960
 25 Mo   -0.00000    0.00087   -3.09314
 26 Mo    0.00000   -0.00329    2.36228
 27 O     2.47617   -0.00087   -0.42862
 28 O    -2.47617   -0.00087   -0.42862
 29 O    -0.00000    0.00987    2.36995
 30 O     0.00000   -0.00761   -3.02260
 31 Mo   -0.00000    0.20821    0.14733
 32 Mo    0.00000   -0.01277   -0.58117
 33 O     2.62581   -0.02039   -0.21614
 34 O    -2.62581   -0.02039   -0.21614
 35 O    -0.00000    0.06667    2.30600
 36 O     0.00000   -0.00296    0.02259
 37 Mo    0.00000   -0.00639    0.01932
 38 Mo    0.00000   -0.00803    0.00596
 39 O    -0.00336   -0.00133    0.01099
 40 O     0.00336   -0.00133    0.01099
 41 O    -0.00000    0.01492   -0.00552
 42 O    -0.00000    0.00285   -0.00642
 43 Mo    0.00000   -0.02251   -0.00773
 44 Mo    0.00000   -0.00677    0.00313
 45 O     0.03047    0.03178   -0.03176
 46 O    -0.03047    0.03178   -0.03176
 47 O     0.00000   -0.00395    0.00874
 48 O    -0.00000    0.00343    0.76860
 49 Mo    0.00000   -0.00043   -3.08448
 50 Mo   -0.00000    0.00316    2.36370
 51 O     2.46536    0.00008   -0.42996
 52 O    -2.46536    0.00008   -0.42996
 53 O     0.00000   -0.00384    2.36992
 54 O    -0.00000    0.00631   -3.02481
 55 Mo   -0.00000    0.00179    0.38588
 56 Mo   -0.00000    0.00884   -0.59240
 57 O     2.60967    0.00322   -0.24398
 58 O    -2.60967    0.00322   -0.24398
 59 O     0.00000   -0.06180    2.31864
 60 O     0.00000   -0.02193    0.01538
 61 Mo    0.00000   -0.01420    0.00048
 62 Mo    0.00000   -0.02869    0.00268
 63 O     0.00746   -0.01631    0.00087
 64 O    -0.00746   -0.01631    0.00087
 65 O     0.00000    0.00085   -0.02199
 66 O     0.00000   -0.00213    0.01318
 67 Mo   -0.00000    0.01353    0.00809
 68 Mo    0.00000   -0.02873    0.06143
 69 O     0.00029    0.00024    0.01429
 70 O    -0.00029    0.00024    0.01429
 71 O     0.00000   -0.03249   -0.00532
 72 N    -0.00000    0.00960    0.10074
 73 N     0.00000   -0.07106   -0.05651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.418572   24.706322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.512287   25.815508    ( 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  20:04:57  -4.97   +inf  -629.830977    3      1      
iter:   2  20:07:34  -5.47  -3.96  -629.830927    3      1      
iter:   3  20:10:10  -5.84  -3.80  -629.830191    3      1      
iter:   4  20:12:45  -6.36  -4.16  -629.830951    2      1      
iter:   5  20:15:19  -6.62  -4.36  -629.830750    2      1      
iter:   6  20:17:55  -6.44  -4.64  -629.830649    2      1      
iter:   7  20:20:31  -6.76  -4.84  -629.830715    2      1      
iter:   8  20:23:07  -7.13  -4.69  -629.830615    2      1      
iter:   9  20:25:42  -7.11  -4.91  -629.830441    2      1      
iter:  10  20:28:17  -7.63  -4.60  -629.830589    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243600, -43.881588, 0.031968) |e|*Ang

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

Kinetic:       +212.463031
Potential:     -419.561482
External:        +0.000000
XC:            -434.535375
Entropy (-ST):   -1.304017
Local:          +12.455246
--------------------------
Free energy:   -630.482598
Extrapolated:  -629.830589

Fermi level: -4.82925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74842    0.06850
  0   316     -4.70110    0.04829
  0   317     -4.62229    0.02491
  0   318     -4.58215    0.01731

  1   315     -4.93215    0.32743
  1   316     -4.92391    0.32019
  1   317     -4.87471    0.27188
  1   318     -4.84204    0.23641



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77086
  1 Mo    0.00000   -0.00711   -3.09300
  2 Mo    0.00000   -0.00017    2.37031
  3 O     2.47698    0.00118   -0.42866
  4 O    -2.47698    0.00118   -0.42866
  5 O    -0.00000    0.00359    2.37521
  6 O     0.00000   -0.00092   -3.05747
  7 Mo    0.00000   -0.19249    0.14743
  8 Mo   -0.00000    0.00093   -0.72494
  9 O     2.62548    0.02442   -0.21544
 10 O    -2.62548    0.02442   -0.21544
 11 O    -0.00000    0.00704    2.33721
 12 O    -0.00000    0.01539    0.00933
 13 Mo   -0.00000    0.00501    0.01139
 14 Mo   -0.00000    0.02292    0.00307
 15 O     0.00933   -0.00011    0.01644
 16 O    -0.00933   -0.00011    0.01644
 17 O    -0.00000    0.00172   -0.09350
 18 O    -0.00000    0.00253    0.02546
 19 Mo    0.00000    0.00132    0.01488
 20 Mo   -0.00000    0.05523    0.03892
 21 O    -0.03362    0.00190    0.03471
 22 O     0.03362    0.00190    0.03471
 23 O     0.00000   -0.03258   -0.01380
 24 O     0.00000   -0.00285    0.76953
 25 Mo   -0.00000    0.00088   -3.09374
 26 Mo    0.00000   -0.00330    2.36175
 27 O     2.47592   -0.00087   -0.42885
 28 O    -2.47592   -0.00087   -0.42885
 29 O    -0.00000    0.00987    2.36988
 30 O     0.00000   -0.00760   -3.02260
 31 Mo   -0.00000    0.20820    0.14705
 32 Mo    0.00000   -0.01280   -0.58169
 33 O     2.62580   -0.02041   -0.21633
 34 O    -2.62580   -0.02041   -0.21633
 35 O    -0.00000    0.06669    2.30604
 36 O     0.00000   -0.00312    0.02237
 37 Mo    0.00000   -0.00595    0.01872
 38 Mo    0.00000   -0.00798    0.00517
 39 O    -0.00343   -0.00135    0.01048
 40 O     0.00343   -0.00135    0.01048
 41 O    -0.00000    0.01488   -0.00605
 42 O    -0.00000    0.00262   -0.00642
 43 Mo    0.00000   -0.02315   -0.00771
 44 Mo    0.00000   -0.00564    0.00176
 45 O     0.02971    0.03081   -0.03055
 46 O    -0.02971    0.03081   -0.03055
 47 O     0.00000   -0.00453    0.00985
 48 O    -0.00000    0.00343    0.76853
 49 Mo    0.00000   -0.00044   -3.08511
 50 Mo   -0.00000    0.00317    2.36317
 51 O     2.46511    0.00008   -0.43020
 52 O    -2.46511    0.00008   -0.43020
 53 O     0.00000   -0.00385    2.36984
 54 O    -0.00000    0.00631   -3.02482
 55 Mo   -0.00000    0.00179    0.38562
 56 Mo   -0.00000    0.00886   -0.59287
 57 O     2.60967    0.00321   -0.24415
 58 O    -2.60967    0.00321   -0.24415
 59 O     0.00000   -0.06182    2.31868
 60 O     0.00000   -0.02182    0.01511
 61 Mo    0.00000   -0.01421    0.00028
 62 Mo    0.00000   -0.02874    0.00191
 63 O     0.00721   -0.01630    0.00032
 64 O    -0.00721   -0.01630    0.00032
 65 O     0.00000    0.00099   -0.02263
 66 O     0.00000   -0.00189    0.01308
 67 Mo   -0.00000    0.01356    0.00789
 68 Mo    0.00000   -0.02938    0.06082
 69 O    -0.00002    0.00030    0.01543
 70 O     0.00002    0.00030    0.01543
 71 O     0.00000   -0.03191   -0.00409
 72 N     0.00000    0.00003    0.03257
 73 N     0.00000   -0.05435   -0.00317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         Mo   O    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    1.419100   24.710960    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514212   25.819021    ( 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  20:46:40  -4.07   +inf  -629.829966    3      1      
iter:   2  20:49:14  -4.23  -3.45  -629.899921    3      1      
iter:   3  20:51:50  -4.44  -2.74  -629.830775    3      1      
iter:   4  20:54:27  -5.16  -4.42  -629.830744    2      1      
iter:   5  20:57:02  -5.40  -4.53  -629.830846    3      1      
iter:   6  20:59:37  -5.63  -4.16  -629.830696    2      1      
iter:   7  21:02:13  -6.20  -4.54  -629.830664    2      1      
iter:   8  21:04:49  -6.60  -4.72  -629.830856    2      1      
iter:   9  21:07:24  -6.50  -4.49  -629.830423    2      1      
iter:  10  21:10:00  -6.89  -4.49  -629.830565    2      1      
iter:  11  21:12:36  -7.07  -4.96  -629.830558    2      1      
iter:  12  21:15:11  -7.34  -5.04  -629.830552    2      1      
iter:  13  21:17:48  -7.63  -4.90  -629.830624    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243626, -43.884352, 0.036189) |e|*Ang

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

Kinetic:       +212.527489
Potential:     -419.609107
External:        +0.000000
XC:            -434.550209
Entropy (-ST):   -1.303862
Local:          +12.453135
--------------------------
Free energy:   -630.482554
Extrapolated:  -629.830624

Fermi level: -4.82532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74450    0.06851
  0   316     -4.69716    0.04829
  0   317     -4.61838    0.02491
  0   318     -4.57818    0.01731

  1   315     -4.92819    0.32741
  1   316     -4.91997    0.32019
  1   317     -4.87081    0.27192
  1   318     -4.83807    0.23637



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77050
  1 Mo    0.00000   -0.00712   -3.09302
  2 Mo    0.00000   -0.00017    2.37025
  3 O     2.47705    0.00117   -0.42874
  4 O    -2.47705    0.00117   -0.42874
  5 O    -0.00000    0.00360    2.37528
  6 O     0.00000   -0.00092   -3.05715
  7 Mo    0.00000   -0.19252    0.14739
  8 Mo   -0.00000    0.00092   -0.72523
  9 O     2.62549    0.02442   -0.21543
 10 O    -2.62549    0.02442   -0.21543
 11 O    -0.00000    0.00704    2.33752
 12 O    -0.00000    0.01538    0.00983
 13 Mo    0.00000    0.00366    0.01008
 14 Mo   -0.00000    0.02293    0.00316
 15 O     0.00937    0.00011    0.01667
 16 O    -0.00937    0.00011    0.01667
 17 O    -0.00000    0.00175   -0.08471
 18 O    -0.00000    0.00251    0.02534
 19 Mo    0.00000    0.00143    0.01378
 20 Mo   -0.00000    0.05479    0.03936
 21 O    -0.03580    0.00484    0.03848
 22 O     0.03580    0.00484    0.03848
 23 O     0.00000   -0.03242   -0.01095
 24 O     0.00000   -0.00284    0.76916
 25 Mo   -0.00000    0.00088   -3.09375
 26 Mo    0.00000   -0.00330    2.36172
 27 O     2.47599   -0.00087   -0.42893
 28 O    -2.47599   -0.00087   -0.42893
 29 O    -0.00000    0.00987    2.36983
 30 O     0.00000   -0.00759   -3.02228
 31 Mo   -0.00000    0.20823    0.14702
 32 Mo    0.00000   -0.01283   -0.58206
 33 O     2.62581   -0.02041   -0.21632
 34 O    -2.62581   -0.02041   -0.21632
 35 O    -0.00000    0.06667    2.30623
 36 O     0.00000   -0.00339    0.02274
 37 Mo    0.00000   -0.00447    0.01717
 38 Mo    0.00000   -0.00806    0.00528
 39 O    -0.00339   -0.00157    0.01071
 40 O     0.00339   -0.00157    0.01071
 41 O    -0.00000    0.01443   -0.00681
 42 O    -0.00000    0.00236   -0.00594
 43 Mo    0.00000   -0.02324   -0.00882
 44 Mo    0.00000   -0.00540    0.00371
 45 O     0.02720    0.02766   -0.02592
 46 O    -0.02720    0.02766   -0.02592
 47 O     0.00000   -0.00549    0.01159
 48 O    -0.00000    0.00341    0.76816
 49 Mo    0.00000   -0.00043   -3.08514
 50 Mo   -0.00000    0.00317    2.36315
 51 O     2.46517    0.00008   -0.43028
 52 O    -2.46517    0.00008   -0.43028
 53 O     0.00000   -0.00385    2.36981
 54 O    -0.00000    0.00630   -3.02450
 55 Mo   -0.00000    0.00179    0.38559
 56 Mo   -0.00000    0.00889   -0.59323
 57 O     2.60963    0.00322   -0.24414
 58 O    -2.60963    0.00322   -0.24414
 59 O     0.00000   -0.06180    2.31888
 60 O     0.00000   -0.02154    0.01548
 61 Mo    0.00000   -0.01425    0.00067
 62 Mo    0.00000   -0.02867    0.00206
 63 O     0.00714   -0.01630    0.00036
 64 O    -0.00714   -0.01630    0.00036
 65 O     0.00000    0.00145   -0.02344
 66 O     0.00000   -0.00163    0.01351
 67 Mo   -0.00000    0.01364    0.00545
 68 Mo    0.00000   -0.02964    0.06273
 69 O     0.00016    0.00026    0.01632
 70 O    -0.00016    0.00026    0.01632
 71 O     0.00000   -0.03108   -0.00248
 72 N     0.00000   -0.04766   -0.09397
 73 N     0.00000   -0.05539    0.14346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.422085   24.742930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.529040   25.847751    ( 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  21:26:35  -2.35   +inf  -629.832078    3      1      
iter:   2  21:29:10  -3.17  -3.42  -629.839690    3      1      
iter:   3  21:31:45  -3.65  -2.99  -629.843493    3      1      
iter:   4  21:34:19  -4.06  -3.14  -629.831725    3      1      
iter:   5  21:36:54  -3.94  -3.52  -629.829763    3      1      
iter:   6  21:39:29  -4.46  -3.83  -629.830430    2      1      
iter:   7  21:42:05  -5.02  -4.16  -629.829890    3      1      
iter:   8  21:44:41  -4.96  -3.97  -629.831112    3      1      
iter:   9  21:47:17  -5.15  -4.03  -629.830380    3      1      
iter:  10  21:49:53  -5.57  -4.45  -629.830507    2      1      
iter:  11  21:52:29  -6.17  -4.50  -629.830527    2      1      
iter:  12  21:55:04  -6.22  -4.53  -629.830263    3      1      
iter:  13  21:57:41  -6.73  -4.36  -629.830582    2      1      
iter:  14  22:00:18  -6.99  -4.68  -629.830312    2      1      
iter:  15  22:02:56  -6.88  -4.54  -629.830461    2      1      
iter:  16  22:05:32  -7.24  -5.02  -629.830426    2      1      
iter:  17  22:08:08  -7.39  -4.99  -629.830525    2      1      
iter:  18  22:10:43  -7.84  -5.12  -629.830482    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243528, -43.895201, 0.055357) |e|*Ang

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

Kinetic:       +212.448871
Potential:     -419.558588
External:        +0.000000
XC:            -434.519159
Entropy (-ST):   -1.303108
Local:          +12.449947
--------------------------
Free energy:   -630.482036
Extrapolated:  -629.830482

Fermi level: -4.80678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72609    0.06856
  0   316     -4.67867    0.04830
  0   317     -4.60013    0.02498
  0   318     -4.55965    0.01731

  1   315     -4.90970    0.32744
  1   316     -4.90126    0.32003
  1   317     -4.85257    0.27223
  1   318     -4.81930    0.23611



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76988
  1 Mo    0.00000   -0.00713   -3.09241
  2 Mo    0.00000   -0.00017    2.37059
  3 O     2.47710    0.00117   -0.42868
  4 O    -2.47710    0.00117   -0.42868
  5 O    -0.00000    0.00361    2.37639
  6 O     0.00000   -0.00091   -3.05709
  7 Mo    0.00000   -0.19251    0.14732
  8 Mo   -0.00000    0.00089   -0.72624
  9 O     2.62593    0.02455   -0.21515
 10 O    -2.62593    0.02455   -0.21515
 11 O    -0.00000    0.00704    2.33829
 12 O    -0.00000    0.01534    0.01140
 13 Mo    0.00000   -0.00642    0.00170
 14 Mo   -0.00000    0.02294    0.00111
 15 O     0.00930    0.00116    0.01821
 16 O    -0.00930    0.00116    0.01821
 17 O    -0.00000    0.00265   -0.00816
 18 O    -0.00000    0.00245    0.02444
 19 Mo    0.00000    0.00227    0.00797
 20 Mo   -0.00000    0.05118    0.01075
 21 O    -0.04823    0.01959    0.05220
 22 O     0.04823    0.01959    0.05220
 23 O     0.00000   -0.03219   -0.00054
 24 O     0.00000   -0.00276    0.76843
 25 Mo   -0.00000    0.00088   -3.09312
 26 Mo    0.00000   -0.00330    2.36222
 27 O     2.47603   -0.00087   -0.42888
 28 O    -2.47603   -0.00087   -0.42888
 29 O    -0.00000    0.00982    2.37045
 30 O     0.00000   -0.00750   -3.02229
 31 Mo   -0.00000    0.20823    0.14696
 32 Mo    0.00000   -0.01304   -0.58282
 33 O     2.62619   -0.02055   -0.21607
 34 O    -2.62619   -0.02055   -0.21607
 35 O    -0.00000    0.06666    2.30602
 36 O     0.00000   -0.00544    0.02494
 37 Mo   -0.00000    0.00632    0.00728
 38 Mo    0.00000   -0.00782    0.00389
 39 O    -0.00338   -0.00266    0.01231
 40 O     0.00338   -0.00266    0.01231
 41 O    -0.00000    0.01136   -0.00922
 42 O     0.00000    0.00102   -0.00291
 43 Mo    0.00000   -0.02379   -0.01486
 44 Mo    0.00000    0.00011    0.00081
 45 O     0.01512    0.01198   -0.01016
 46 O    -0.01512    0.01198   -0.01016
 47 O     0.00000   -0.00858    0.01751
 48 O    -0.00000    0.00333    0.76742
 49 Mo    0.00000   -0.00040   -3.08458
 50 Mo   -0.00000    0.00318    2.36364
 51 O     2.46523    0.00008   -0.43023
 52 O    -2.46523    0.00008   -0.43023
 53 O     0.00000   -0.00383    2.37051
 54 O    -0.00000    0.00619   -3.02453
 55 Mo   -0.00000    0.00179    0.38571
 56 Mo   -0.00000    0.00916   -0.59417
 57 O     2.60992    0.00322   -0.24388
 58 O    -2.60992    0.00322   -0.24388
 59 O     0.00000   -0.06180    2.31871
 60 O     0.00000   -0.01930    0.01784
 61 Mo    0.00000   -0.01446    0.00185
 62 Mo    0.00000   -0.02889    0.00078
 63 O     0.00670   -0.01628    0.00068
 64 O    -0.00670   -0.01628    0.00068
 65 O    -0.00000    0.00423   -0.02695
 66 O     0.00000   -0.00028    0.01642
 67 Mo   -0.00000    0.01382   -0.00640
 68 Mo    0.00000   -0.03493    0.05856
 69 O     0.00119    0.00009    0.01711
 70 O    -0.00119    0.00009    0.01711
 71 O     0.00000   -0.02833    0.00285
 72 N    -0.00000    0.02959   -0.37201
 73 N     0.00000   -0.01830    0.32493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.425448   24.738800    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.529287   25.843933    ( 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  22:32:05  -4.00   +inf  -629.830549    3      1      
iter:   2  22:34:40  -4.38  -3.54  -629.871909    3      1      
iter:   3  22:37:16  -4.70  -2.86  -629.830254    3      1      
iter:   4  22:39:52  -5.18  -3.79  -629.830697    3      1      
iter:   5  22:42:27  -5.65  -4.21  -629.831041    3      1      
iter:   6  22:45:04  -5.68  -4.48  -629.830905    2      1      
iter:   7  22:47:40  -6.25  -4.65  -629.830979    2      1      
iter:   8  22:50:17  -6.36  -4.60  -629.830768    2      1      
iter:   9  22:52:53  -6.59  -4.86  -629.830775    1      1      
iter:  10  22:55:29  -6.96  -4.86  -629.831032    2      1      
iter:  11  22:58:05  -7.04  -4.50  -629.830764    2      1      
iter:  12  23:00:42  -7.49  -4.91  -629.830881    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243527, -43.891394, 0.053659) |e|*Ang

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

Kinetic:       +212.510950
Potential:     -419.605469
External:        +0.000000
XC:            -434.532421
Entropy (-ST):   -1.303097
Local:          +12.447608
--------------------------
Free energy:   -630.482429
Extrapolated:  -629.830881

Fermi level: -4.80865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72811    0.06864
  0   316     -4.68031    0.04821
  0   317     -4.60193    0.02496
  0   318     -4.56167    0.01733

  1   315     -4.91153    0.32741
  1   316     -4.90329    0.32017
  1   317     -4.85443    0.27221
  1   318     -4.82103    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77018
  1 Mo    0.00000   -0.00711   -3.09285
  2 Mo    0.00000   -0.00017    2.36975
  3 O     2.47661    0.00117   -0.42897
  4 O    -2.47661    0.00117   -0.42897
  5 O    -0.00000    0.00360    2.37587
  6 O     0.00000   -0.00091   -3.05775
  7 Mo    0.00000   -0.19251    0.14672
  8 Mo   -0.00000    0.00090   -0.72666
  9 O     2.62599    0.02455   -0.21544
 10 O    -2.62599    0.02455   -0.21544
 11 O    -0.00000    0.00703    2.33839
 12 O    -0.00000    0.01541    0.01132
 13 Mo    0.00000   -0.00531    0.00253
 14 Mo   -0.00000    0.02301    0.00169
 15 O     0.00945    0.00100    0.01826
 16 O    -0.00945    0.00100    0.01826
 17 O    -0.00000    0.00018   -0.01698
 18 O    -0.00000    0.00251    0.02474
 19 Mo    0.00000    0.00226    0.00923
 20 Mo   -0.00000    0.05845    0.01028
 21 O    -0.04745    0.01802    0.05296
 22 O     0.04745    0.01802    0.05296
 23 O     0.00000   -0.03281   -0.00265
 24 O     0.00000   -0.00277    0.76875
 25 Mo   -0.00000    0.00089   -3.09356
 26 Mo    0.00000   -0.00331    2.36137
 27 O     2.47555   -0.00087   -0.42916
 28 O    -2.47555   -0.00087   -0.42916
 29 O    -0.00000    0.00984    2.37000
 30 O     0.00000   -0.00748   -3.02297
 31 Mo   -0.00000    0.20821    0.14636
 32 Mo    0.00000   -0.01301   -0.58343
 33 O     2.62627   -0.02052   -0.21632
 34 O    -2.62627   -0.02052   -0.21632
 35 O    -0.00000    0.06666    2.30626
 36 O     0.00000   -0.00534    0.02498
 37 Mo   -0.00000    0.00450    0.00958
 38 Mo    0.00000   -0.00784    0.00437
 39 O    -0.00327   -0.00249    0.01224
 40 O     0.00327   -0.00249    0.01224
 41 O    -0.00000    0.01214   -0.00903
 42 O     0.00000    0.00134   -0.00321
 43 Mo    0.00000   -0.02404   -0.01513
 44 Mo    0.00000    0.00088   -0.00158
 45 O     0.01792    0.01478   -0.01389
 46 O    -0.01792    0.01478   -0.01389
 47 O     0.00000   -0.00810    0.01651
 48 O    -0.00000    0.00334    0.76776
 49 Mo    0.00000   -0.00044   -3.08501
 50 Mo   -0.00000    0.00318    2.36280
 51 O     2.46475    0.00008   -0.43051
 52 O    -2.46475    0.00008   -0.43051
 53 O     0.00000   -0.00382    2.36998
 54 O    -0.00000    0.00620   -3.02519
 55 Mo   -0.00000    0.00179    0.38509
 56 Mo   -0.00000    0.00910   -0.59453
 57 O     2.60999    0.00321   -0.24416
 58 O    -2.60999    0.00321   -0.24416
 59 O     0.00000   -0.06179    2.31892
 60 O     0.00000   -0.01970    0.01753
 61 Mo    0.00000   -0.01445    0.00212
 62 Mo    0.00000   -0.02896    0.00118
 63 O     0.00687   -0.01628    0.00097
 64 O    -0.00687   -0.01628    0.00097
 65 O    -0.00000    0.00418   -0.02650
 66 O     0.00000   -0.00053    0.01610
 67 Mo   -0.00000    0.01395   -0.00514
 68 Mo    0.00000   -0.03334    0.06146
 69 O     0.00102    0.00024    0.01766
 70 O    -0.00102    0.00024    0.01766
 71 O     0.00000   -0.02860    0.00219
 72 N     0.00000   -0.01897   -0.39311
 73 N     0.00000   -0.03329    0.34980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.432370   24.739249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.534381   25.846665    ( 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  23:21:38  -3.72   +inf  -629.836781    3      1      
iter:   2  23:24:12  -4.08  -3.15  -629.848003    3      1      
iter:   3  23:26:46  -4.49  -2.98  -629.833744    3      1      
iter:   4  23:29:21  -4.99  -3.64  -629.830386    3      1      
iter:   5  23:31:55  -5.27  -3.50  -629.830934    3      1      
iter:   6  23:34:30  -5.24  -4.15  -629.830842    3      1      
iter:   7  23:37:05  -5.61  -4.21  -629.830629    2      1      
iter:   8  23:39:41  -5.84  -4.09  -629.830915    2      1      
iter:   9  23:42:18  -5.94  -4.31  -629.831316    2      1      
iter:  10  23:44:53  -6.62  -4.34  -629.831002    2      1      
iter:  11  23:47:29  -6.87  -4.67  -629.831232    2      1      
iter:  12  23:50:05  -6.68  -4.54  -629.831079    2      1      
iter:  13  23:52:42  -6.99  -4.88  -629.831102    2      1      
iter:  14  23:55:19  -7.21  -4.88  -629.831045    2      1      
iter:  15  23:57:56  -7.62  -5.29  -629.831042    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243545, -43.884089, 0.050749) |e|*Ang

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

Kinetic:       +212.141806
Potential:     -419.312373
External:        +0.000000
XC:            -434.457677
Entropy (-ST):   -1.303280
Local:          +12.448843
--------------------------
Free energy:   -630.482681
Extrapolated:  -629.831042

Fermi level: -4.81114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73043    0.06856
  0   316     -4.68303    0.04831
  0   317     -4.60446    0.02497
  0   318     -4.56406    0.01732

  1   315     -4.91408    0.32747
  1   316     -4.90561    0.32003
  1   317     -4.85683    0.27213
  1   318     -4.82373    0.23620



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77028
  1 Mo    0.00000   -0.00711   -3.09222
  2 Mo    0.00000   -0.00015    2.37095
  3 O     2.47721    0.00116   -0.42856
  4 O    -2.47721    0.00116   -0.42856
  5 O    -0.00000    0.00358    2.37636
  6 O     0.00000   -0.00089   -3.05707
  7 Mo    0.00000   -0.19254    0.14737
  8 Mo   -0.00000    0.00091   -0.72604
  9 O     2.62589    0.02456   -0.21520
 10 O    -2.62589    0.02456   -0.21520
 11 O    -0.00000    0.00702    2.33820
 12 O    -0.00000    0.01548    0.01132
 13 Mo    0.00000   -0.00630    0.00161
 14 Mo   -0.00000    0.02307    0.00162
 15 O     0.00953    0.00101    0.01842
 16 O    -0.00953    0.00101    0.01842
 17 O     0.00000   -0.00407   -0.01642
 18 O    -0.00000    0.00255    0.02475
 19 Mo    0.00000    0.00230    0.01013
 20 Mo   -0.00000    0.07607    0.02365
 21 O    -0.04819    0.01847    0.05265
 22 O     0.04819    0.01847    0.05265
 23 O     0.00000   -0.03273   -0.00350
 24 O     0.00000   -0.00277    0.76882
 25 Mo   -0.00000    0.00092   -3.09292
 26 Mo    0.00000   -0.00330    2.36255
 27 O     2.47616   -0.00086   -0.42875
 28 O    -2.47616   -0.00086   -0.42875
 29 O    -0.00000    0.00986    2.37060
 30 O     0.00000   -0.00752   -3.02225
 31 Mo   -0.00000    0.20821    0.14698
 32 Mo    0.00000   -0.01305   -0.58309
 33 O     2.62619   -0.02049   -0.21605
 34 O    -2.62619   -0.02049   -0.21605
 35 O    -0.00000    0.06665    2.30619
 36 O     0.00000   -0.00572    0.02532
 37 Mo   -0.00000    0.00446    0.01061
 38 Mo    0.00000   -0.00784    0.00451
 39 O    -0.00329   -0.00250    0.01223
 40 O     0.00329   -0.00250    0.01223
 41 O    -0.00000    0.01269   -0.00891
 42 O     0.00000    0.00161   -0.00359
 43 Mo    0.00000   -0.02423   -0.01431
 44 Mo    0.00000   -0.00105   -0.00166
 45 O     0.01883    0.01567   -0.01806
 46 O    -0.01883    0.01567   -0.01806
 47 O     0.00000   -0.00750    0.01542
 48 O    -0.00000    0.00335    0.76788
 49 Mo    0.00000   -0.00050   -3.08437
 50 Mo   -0.00000    0.00316    2.36396
 51 O     2.46535    0.00008   -0.43011
 52 O    -2.46535    0.00008   -0.43011
 53 O     0.00000   -0.00380    2.37044
 54 O    -0.00000    0.00624   -3.02446
 55 Mo   -0.00000    0.00179    0.38570
 56 Mo   -0.00000    0.00910   -0.59377
 57 O     2.60989    0.00317   -0.24389
 58 O    -2.60989    0.00317   -0.24389
 59 O     0.00000   -0.06179    2.31884
 60 O     0.00000   -0.01985    0.01738
 61 Mo    0.00000   -0.01444    0.00183
 62 Mo    0.00000   -0.02898    0.00113
 63 O     0.00681   -0.01626    0.00093
 64 O    -0.00681   -0.01626    0.00093
 65 O    -0.00000    0.00498   -0.02527
 66 O     0.00000   -0.00063    0.01591
 67 Mo   -0.00000    0.01396   -0.00371
 68 Mo    0.00000   -0.03268    0.06249
 69 O     0.00112    0.00022    0.01636
 70 O    -0.00112    0.00022    0.01636
 71 O     0.00000   -0.02953    0.00098
 72 N     0.00000   -0.01769   -0.13537
 73 N     0.00000   -0.07312    0.03782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.441300   24.749038    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.545072   25.856893    ( 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  00:09:17  -3.10   +inf  -629.848250    3      1      
iter:   2  00:11:53  -3.48  -3.05  -630.085985    3      1      
iter:   3  00:14:28  -3.87  -2.37  -629.836870    3      1      
iter:   4  00:17:03  -4.31  -3.23  -629.831472    3      1      
iter:   5  00:19:38  -4.78  -3.79  -629.829607    3      1      
iter:   6  00:22:12  -4.88  -3.99  -629.829716    3      1      
iter:   7  00:24:48  -5.41  -4.21  -629.829553    2      1      
iter:   8  00:27:23  -5.58  -4.09  -629.829957    2      1      
iter:   9  00:29:59  -5.73  -4.55  -629.829916    2      1      
iter:  10  00:32:35  -5.95  -4.36  -629.830002    3      1      
iter:  11  00:35:11  -6.35  -4.35  -629.830272    2      1      
iter:  12  00:37:47  -6.58  -4.35  -629.829788    2      1      
iter:  13  00:40:23  -6.67  -4.67  -629.829929    2      1      
iter:  14  00:42:59  -7.11  -4.93  -629.829837    2      1      
iter:  15  00:45:34  -7.23  -4.75  -629.829969    2      1      
iter:  16  00:48:11  -7.47  -5.08  -629.829880    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243492, -43.880025, 0.054904) |e|*Ang

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

Kinetic:       +211.923739
Potential:     -419.143160
External:        +0.000000
XC:            -434.409133
Entropy (-ST):   -1.303216
Local:          +12.450283
--------------------------
Free energy:   -630.481488
Extrapolated:  -629.829880

Fermi level: -4.80700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72639    0.06861
  0   316     -4.67907    0.04837
  0   317     -4.60044    0.02500
  0   318     -4.56037    0.01739

  1   315     -4.91024    0.32773
  1   316     -4.90128    0.31985
  1   317     -4.85266    0.27209
  1   318     -4.81963    0.23623



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76980
  1 Mo    0.00000   -0.00710   -3.09254
  2 Mo    0.00000   -0.00014    2.37048
  3 O     2.47743    0.00116   -0.42884
  4 O    -2.47743    0.00116   -0.42884
  5 O    -0.00000    0.00356    2.37659
  6 O     0.00000   -0.00088   -3.05769
  7 Mo    0.00000   -0.19257    0.14748
  8 Mo   -0.00000    0.00091   -0.72616
  9 O     2.62655    0.02459   -0.21511
 10 O    -2.62655    0.02459   -0.21511
 11 O    -0.00000    0.00700    2.33874
 12 O    -0.00000    0.01557    0.01213
 13 Mo    0.00000   -0.00990   -0.00059
 14 Mo   -0.00000    0.02316    0.00240
 15 O     0.00963    0.00131    0.01949
 16 O    -0.00963    0.00131    0.01949
 17 O     0.00000   -0.00841    0.00623
 18 O    -0.00000    0.00248    0.02464
 19 Mo    0.00000    0.00304    0.00972
 20 Mo   -0.00000    0.09459    0.02163
 21 O    -0.05267    0.02315    0.05907
 22 O     0.05267    0.02315    0.05907
 23 O     0.00000   -0.03206   -0.00307
 24 O     0.00000   -0.00275    0.76829
 25 Mo   -0.00000    0.00095   -3.09324
 26 Mo    0.00000   -0.00329    2.36212
 27 O     2.47639   -0.00086   -0.42902
 28 O    -2.47639   -0.00086   -0.42902
 29 O    -0.00000    0.00989    2.37075
 30 O     0.00000   -0.00750   -3.02286
 31 Mo   -0.00000    0.20821    0.14710
 32 Mo    0.00000   -0.01316   -0.58341
 33 O     2.62687   -0.02049   -0.21591
 34 O    -2.62687   -0.02049   -0.21591
 35 O    -0.00000    0.06661    2.30658
 36 O     0.00000   -0.00656    0.02653
 37 Mo   -0.00000    0.00739    0.00986
 38 Mo    0.00000   -0.00776    0.00564
 39 O    -0.00329   -0.00280    0.01310
 40 O     0.00329   -0.00280    0.01310
 41 O    -0.00000    0.01264   -0.00979
 42 O     0.00000    0.00135   -0.00287
 43 Mo    0.00000   -0.02515   -0.01413
 44 Mo    0.00000   -0.00149   -0.00217
 45 O     0.01490    0.01192   -0.01308
 46 O    -0.01490    0.01192   -0.01308
 47 O     0.00000   -0.00771    0.01647
 48 O    -0.00000    0.00333    0.76740
 49 Mo    0.00000   -0.00056   -3.08469
 50 Mo   -0.00000    0.00314    2.36352
 51 O     2.46557    0.00008   -0.43037
 52 O    -2.46557    0.00008   -0.43037
 53 O     0.00000   -0.00379    2.37047
 54 O    -0.00000    0.00624   -3.02506
 55 Mo   -0.00000    0.00181    0.38581
 56 Mo   -0.00000    0.00919   -0.59368
 57 O     2.61050    0.00314   -0.24376
 58 O    -2.61050    0.00314   -0.24376
 59 O     0.00000   -0.06176    2.31919
 60 O     0.00000   -0.01954    0.01806
 61 Mo    0.00000   -0.01457    0.00321
 62 Mo    0.00000   -0.02911    0.00209
 63 O     0.00668   -0.01623    0.00146
 64 O    -0.00668   -0.01623    0.00146
 65 O    -0.00000    0.00655   -0.02488
 66 O     0.00000   -0.00016    0.01686
 67 Mo   -0.00000    0.01437   -0.00501
 68 Mo    0.00000   -0.03472    0.06095
 69 O     0.00072   -0.00002    0.01835
 70 O    -0.00072   -0.00002    0.01835
 71 O     0.00000   -0.03023    0.00110
 72 N     0.00000   -0.02675    0.02290
 73 N     0.00000   -0.01980   -0.08949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.456986   24.765564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.564676   25.873176    ( 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  00:59:31  -2.65   +inf  -629.925241    4      1      
iter:   2  01:02:08  -2.73  -2.64  -631.856252    3      1      
iter:   3  01:04:43  -3.09  -1.93  -629.859710    4      1      
iter:   4  01:07:18  -3.47  -2.82  -629.829276    3      1      
iter:   5  01:09:54  -4.11  -3.59  -629.827755    2      1      
iter:   6  01:12:30  -4.27  -3.84  -629.826630    3      1      
iter:   7  01:15:05  -4.66  -3.95  -629.825833    3      1      
iter:   8  01:17:39  -4.85  -3.97  -629.827612    2      1      
iter:   9  01:20:13  -5.35  -3.81  -629.825861    2      1      
iter:  10  01:22:49  -5.60  -4.03  -629.826324    2      1      
iter:  11  01:25:25  -5.46  -4.03  -629.826794    3      1      
iter:  12  01:28:01  -5.90  -4.06  -629.826499    2      1      
iter:  13  01:30:36  -6.30  -4.39  -629.826308    2      1      
iter:  14  01:33:13  -6.40  -4.67  -629.826059    2      1      
iter:  15  01:35:48  -6.59  -4.52  -629.826829    2      1      
iter:  16  01:38:25  -6.58  -4.18  -629.826059    2      1      
iter:  17  01:41:01  -6.93  -4.52  -629.826055    2      1      
iter:  18  01:43:38  -7.09  -4.46  -629.826235    2      1      
iter:  19  01:46:15  -7.29  -5.03  -629.826236    2      1      
iter:  20  01:48:42  -7.48  -5.25  -629.826310    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243484, -43.873675, 0.063745) |e|*Ang

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

Kinetic:       +211.698857
Potential:     -418.971367
External:        +0.000000
XC:            -434.354312
Entropy (-ST):   -1.302637
Local:          +12.451830
--------------------------
Free energy:   -630.477629
Extrapolated:  -629.826310

Fermi level: -4.79885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71832    0.06864
  0   316     -4.67049    0.04821
  0   317     -4.59229    0.02500
  0   318     -4.55160    0.01729

  1   315     -4.90161    0.32731
  1   316     -4.89340    0.32009
  1   317     -4.84481    0.27241
  1   318     -4.81108    0.23579



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76999
  1 Mo    0.00000   -0.00709   -3.09218
  2 Mo    0.00000   -0.00012    2.37031
  3 O     2.47689    0.00116   -0.42890
  4 O    -2.47689    0.00116   -0.42890
  5 O    -0.00000    0.00352    2.37671
  6 O     0.00000   -0.00086   -3.05714
  7 Mo    0.00000   -0.19258    0.14702
  8 Mo   -0.00000    0.00091   -0.72737
  9 O     2.62594    0.02470   -0.21548
 10 O    -2.62594    0.02470   -0.21548
 11 O    -0.00000    0.00699    2.33852
 12 O    -0.00000    0.01562    0.01246
 13 Mo    0.00000   -0.01594   -0.00796
 14 Mo   -0.00000    0.02337    0.00026
 15 O     0.00964    0.00187    0.01952
 16 O    -0.00964    0.00187    0.01952
 17 O     0.00000   -0.01559    0.04112
 18 O    -0.00000    0.00271    0.02369
 19 Mo    0.00000    0.00308    0.00687
 20 Mo   -0.00000    0.12253    0.00730
 21 O    -0.05946    0.03158    0.06853
 22 O     0.05946    0.03158    0.06853
 23 O     0.00000   -0.03205    0.00182
 24 O     0.00000   -0.00271    0.76841
 25 Mo   -0.00000    0.00099   -3.09286
 26 Mo    0.00000   -0.00334    2.36201
 27 O     2.47585   -0.00087   -0.42908
 28 O    -2.47585   -0.00087   -0.42908
 29 O    -0.00000    0.00989    2.37067
 30 O     0.00000   -0.00743   -3.02243
 31 Mo   -0.00000    0.20818    0.14664
 32 Mo    0.00000   -0.01330   -0.58495
 33 O     2.62628   -0.02054   -0.21622
 34 O    -2.62628   -0.02054   -0.21622
 35 O    -0.00000    0.06664    2.30599
 36 O     0.00000   -0.00829    0.02760
 37 Mo   -0.00000    0.01223    0.00498
 38 Mo    0.00000   -0.00774    0.00342
 39 O    -0.00344   -0.00336    0.01296
 40 O     0.00344   -0.00336    0.01296
 41 O    -0.00000    0.01241   -0.01348
 42 O     0.00000    0.00068   -0.00161
 43 Mo    0.00000   -0.02585   -0.01768
 44 Mo    0.00000    0.00038   -0.00094
 45 O     0.01151    0.00519   -0.01009
 46 O    -0.01151    0.00519   -0.01009
 47 O     0.00000   -0.01070    0.02003
 48 O    -0.00000    0.00330    0.76758
 49 Mo    0.00000   -0.00065   -3.08434
 50 Mo   -0.00000    0.00317    2.36340
 51 O     2.46505    0.00008   -0.43045
 52 O    -2.46505    0.00008   -0.43045
 53 O     0.00000   -0.00371    2.37022
 54 O    -0.00000    0.00620   -3.02461
 55 Mo   -0.00000    0.00182    0.38553
 56 Mo   -0.00000    0.00927   -0.59456
 57 O     2.60986    0.00310   -0.24412
 58 O    -2.60986    0.00310   -0.24412
 59 O     0.00000   -0.06178    2.31859
 60 O     0.00000   -0.01854    0.01823
 61 Mo    0.00000   -0.01480    0.00225
 62 Mo    0.00000   -0.02933   -0.00029
 63 O     0.00644   -0.01621    0.00098
 64 O    -0.00644   -0.01621    0.00098
 65 O    -0.00000    0.00902   -0.02749
 66 O    -0.00000    0.00064    0.01813
 67 Mo   -0.00000    0.01494   -0.01158
 68 Mo    0.00000   -0.03768    0.06328
 69 O     0.00191    0.00006    0.01812
 70 O    -0.00191    0.00006    0.01812
 71 O     0.00000   -0.02779    0.00366
 72 N     0.00000   -0.06674    0.06155
 73 N     0.00000   -0.03960   -0.13432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.471421   24.783622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.584227   25.890519    ( 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  01:54:28  -2.64   +inf  -629.823295    3      1      
iter:   2  01:57:07  -3.42  -3.23  -629.913458    3      1      
iter:   3  01:59:46  -3.88  -2.67  -629.824381    3      1      
iter:   4  02:02:26  -4.36  -3.39  -629.825445    3      1      
iter:   5  02:05:05  -4.31  -3.58  -629.821916    3      1      
iter:   6  02:07:45  -4.61  -3.66  -629.822928    3      1      
iter:   7  02:10:24  -5.24  -4.14  -629.822371    3      1      
iter:   8  02:13:02  -5.29  -4.01  -629.823257    2      1      
iter:   9  02:15:35  -5.56  -4.22  -629.823317    2      1      
iter:  10  02:18:10  -5.82  -4.15  -629.822147    3      1      
iter:  11  02:20:46  -5.91  -3.77  -629.823035    3      1      
iter:  12  02:23:22  -6.49  -4.45  -629.822743    2      1      
iter:  13  02:25:56  -6.53  -4.58  -629.822884    2      1      
iter:  14  02:28:30  -6.72  -4.59  -629.822648    2      1      
iter:  15  02:31:05  -6.92  -4.50  -629.822766    2      1      
iter:  16  02:33:40  -6.97  -4.79  -629.822900    2      1      
iter:  17  02:36:14  -7.74  -4.95  -629.822770    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243409, -43.869827, 0.072275) |e|*Ang

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

Kinetic:       +211.560882
Potential:     -418.874489
External:        +0.000000
XC:            -434.312254
Entropy (-ST):   -1.302527
Local:          +12.454354
--------------------------
Free energy:   -630.474034
Extrapolated:  -629.822770

Fermi level: -4.79019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70961    0.06862
  0   316     -4.66228    0.04838
  0   317     -4.58388    0.02505
  0   318     -4.54324    0.01734

  1   315     -4.89331    0.32762
  1   316     -4.88433    0.31972
  1   317     -4.83614    0.27240
  1   318     -4.80262    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76930
  1 Mo    0.00000   -0.00709   -3.09155
  2 Mo    0.00000   -0.00010    2.37125
  3 O     2.47779    0.00114   -0.42866
  4 O    -2.47779    0.00114   -0.42866
  5 O    -0.00000    0.00350    2.37785
  6 O     0.00000   -0.00084   -3.05664
  7 Mo    0.00000   -0.19260    0.14750
  8 Mo   -0.00000    0.00090   -0.72742
  9 O     2.62644    0.02477   -0.21505
 10 O    -2.62644    0.02477   -0.21505
 11 O    -0.00000    0.00696    2.33891
 12 O    -0.00000    0.01570    0.01360
 13 Mo    0.00000   -0.02179   -0.01286
 14 Mo   -0.00000    0.02346   -0.00039
 15 O     0.00974    0.00238    0.02027
 16 O    -0.00974    0.00238    0.02027
 17 O     0.00000   -0.02144    0.07984
 18 O    -0.00000    0.00266    0.02312
 19 Mo    0.00000    0.00390    0.00540
 20 Mo   -0.00000    0.14594   -0.01631
 21 O    -0.06731    0.03976    0.07952
 22 O     0.06731    0.03976    0.07952
 23 O     0.00000   -0.03170    0.00587
 24 O     0.00000   -0.00266    0.76764
 25 Mo   -0.00000    0.00104   -3.09221
 26 Mo    0.00000   -0.00331    2.36302
 27 O     2.47676   -0.00085   -0.42883
 28 O    -2.47676   -0.00085   -0.42883
 29 O    -0.00000    0.00990    2.37160
 30 O     0.00000   -0.00741   -3.02189
 31 Mo   -0.00000    0.20819    0.14711
 32 Mo    0.00000   -0.01348   -0.58535
 33 O     2.62679   -0.02056   -0.21575
 34 O    -2.62679   -0.02056   -0.21575
 35 O    -0.00000    0.06662    2.30585
 36 O     0.00000   -0.00966    0.02911
 37 Mo   -0.00000    0.01726    0.00194
 38 Mo    0.00000   -0.00767    0.00354
 39 O    -0.00344   -0.00391    0.01343
 40 O     0.00344   -0.00391    0.01343
 41 O    -0.00000    0.01192   -0.01491
 42 O     0.00000    0.00023   -0.00050
 43 Mo    0.00000   -0.02689   -0.01936
 44 Mo    0.00000    0.00181   -0.00373
 45 O     0.00525   -0.00170   -0.00297
 46 O    -0.00525   -0.00170   -0.00297
 47 O     0.00000   -0.01164    0.02315
 48 O    -0.00000    0.00326    0.76687
 49 Mo    0.00000   -0.00071   -3.08376
 50 Mo   -0.00000    0.00312    2.36441
 51 O     2.46594    0.00009   -0.43020
 52 O    -2.46594    0.00009   -0.43020
 53 O     0.00000   -0.00369    2.37102
 54 O    -0.00000    0.00619   -3.02406
 55 Mo   -0.00000    0.00182    0.38603
 56 Mo   -0.00000    0.00942   -0.59443
 57 O     2.61029    0.00306   -0.24364
 58 O    -2.61029    0.00306   -0.24364
 59 O     0.00000   -0.06176    2.31852
 60 O     0.00000   -0.01779    0.01912
 61 Mo    0.00000   -0.01502    0.00327
 62 Mo    0.00000   -0.02941   -0.00028
 63 O     0.00611   -0.01614    0.00087
 64 O    -0.00611   -0.01614    0.00087
 65 O    -0.00000    0.01138   -0.02789
 66 O    -0.00000    0.00131    0.01930
 67 Mo   -0.00000    0.01555   -0.01550
 68 Mo    0.00000   -0.04066    0.06134
 69 O     0.00165   -0.00019    0.01982
 70 O    -0.00165   -0.00019    0.01982
 71 O     0.00000   -0.02774    0.00593
 72 N     0.00000   -0.05616   -0.06457
 73 N     0.00000   -0.03950   -0.15865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.485951   24.802092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.604283   25.907937    ( 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  02:42:29  -2.62   +inf  -629.882601    3      1      
iter:   2  02:45:05  -2.87  -2.73  -631.181939    3      1      
iter:   3  02:47:40  -3.27  -2.02  -629.829074    3      1      
iter:   4  02:50:15  -3.72  -3.05  -629.819636    3      1      
iter:   5  02:52:50  -4.29  -3.58  -629.817552    3      1      
iter:   6  02:55:25  -4.32  -3.95  -629.816370    3      1      
iter:   7  02:58:01  -4.79  -4.00  -629.816228    2      1      
iter:   8  03:00:35  -5.03  -4.07  -629.816919    2      1      
iter:   9  03:03:09  -5.39  -4.18  -629.815884    2      1      
iter:  10  03:05:44  -5.59  -3.86  -629.816355    3      1      
iter:  11  03:08:20  -5.54  -3.88  -629.817293    3      1      
iter:  12  03:10:55  -6.00  -4.02  -629.816671    2      1      
iter:  13  03:13:31  -6.32  -4.46  -629.816531    2      1      
iter:  14  03:16:07  -6.58  -4.74  -629.816332    2      1      
iter:  15  03:18:43  -6.65  -4.52  -629.816646    2      1      
iter:  16  03:21:19  -6.79  -4.46  -629.816655    2      1      
iter:  17  03:23:55  -7.09  -4.53  -629.816356    2      1      
iter:  18  03:26:32  -7.21  -4.56  -629.816563    2      1      
iter:  19  03:29:07  -7.21  -4.99  -629.816618    2      1      
iter:  20  03:31:35  -7.22  -4.79  -629.816682    2      1      
iter:  21  03:33:57  -7.51  -4.65  -629.816546    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243376, -43.866149, 0.082395) |e|*Ang

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

Kinetic:       +211.461569
Potential:     -418.806344
External:        +0.000000
XC:            -434.278783
Entropy (-ST):   -1.301959
Local:          +12.457990
--------------------------
Free energy:   -630.467526
Extrapolated:  -629.816546

Fermi level: -4.78079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70028    0.06865
  0   316     -4.65256    0.04826
  0   317     -4.57451    0.02506
  0   318     -4.53333    0.01726

  1   315     -4.88352    0.32729
  1   316     -4.87513    0.31990
  1   317     -4.82704    0.27272
  1   318     -4.79287    0.23562



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76914
  1 Mo    0.00000   -0.00708   -3.09142
  2 Mo    0.00000   -0.00010    2.37086
  3 O     2.47728    0.00113   -0.42873
  4 O    -2.47728    0.00113   -0.42873
  5 O    -0.00000    0.00349    2.37828
  6 O     0.00000   -0.00083   -3.05589
  7 Mo    0.00000   -0.19268    0.14757
  8 Mo   -0.00000    0.00088   -0.72840
  9 O     2.62609    0.02487   -0.21515
 10 O    -2.62609    0.02487   -0.21515
 11 O    -0.00000    0.00696    2.33926
 12 O    -0.00000    0.01570    0.01462
 13 Mo    0.00000   -0.02765   -0.01874
 14 Mo   -0.00000    0.02370   -0.00205
 15 O     0.00980    0.00297    0.02074
 16 O    -0.00980    0.00297    0.02074
 17 O     0.00000   -0.02687    0.11514
 18 O    -0.00000    0.00297    0.02258
 19 Mo    0.00000    0.00446    0.00387
 20 Mo   -0.00000    0.16286   -0.04525
 21 O    -0.07551    0.04862    0.09047
 22 O     0.07551    0.04862    0.09047
 23 O     0.00000   -0.03283    0.01081
 24 O     0.00000   -0.00263    0.76740
 25 Mo   -0.00000    0.00107   -3.09207
 26 Mo    0.00000   -0.00334    2.36271
 27 O     2.47626   -0.00085   -0.42889
 28 O    -2.47626   -0.00085   -0.42889
 29 O    -0.00000    0.00988    2.37185
 30 O     0.00000   -0.00735   -3.02123
 31 Mo   -0.00000    0.20823    0.14716
 32 Mo    0.00000   -0.01359   -0.58650
 33 O     2.62645   -0.02062   -0.21580
 34 O    -2.62645   -0.02062   -0.21580
 35 O    -0.00000    0.06662    2.30589
 36 O     0.00000   -0.01131    0.03079
 37 Mo   -0.00000    0.02236   -0.00225
 38 Mo    0.00000   -0.00770    0.00182
 39 O    -0.00352   -0.00448    0.01387
 40 O     0.00352   -0.00448    0.01387
 41 O    -0.00000    0.01101   -0.01751
 42 O     0.00000   -0.00055    0.00135
 43 Mo    0.00000   -0.02795   -0.02377
 44 Mo   -0.00000    0.00512   -0.00640
 45 O     0.00121   -0.00958    0.00020
 46 O    -0.00121   -0.00958    0.00020
 47 O     0.00000   -0.01395    0.02649
 48 O    -0.00000    0.00324    0.76668
 49 Mo    0.00000   -0.00077   -3.08363
 50 Mo   -0.00000    0.00314    2.36410
 51 O     2.46544    0.00009   -0.43029
 52 O    -2.46544    0.00009   -0.43029
 53 O     0.00000   -0.00363    2.37116
 54 O    -0.00000    0.00616   -3.02339
 55 Mo   -0.00000    0.00184    0.38627
 56 Mo   -0.00000    0.00951   -0.59512
 57 O     2.60986    0.00303   -0.24371
 58 O    -2.60986    0.00303   -0.24371
 59 O     0.00000   -0.06176    2.31844
 60 O     0.00000   -0.01669    0.02011
 61 Mo    0.00000   -0.01520    0.00334
 62 Mo    0.00000   -0.02962   -0.00208
 63 O     0.00590   -0.01616    0.00085
 64 O    -0.00590   -0.01616    0.00085
 65 O    -0.00000    0.01357   -0.03104
 66 O    -0.00000    0.00204    0.02095
 67 Mo   -0.00000    0.01598   -0.02294
 68 Mo    0.00000   -0.04133    0.06463
 69 O     0.00316    0.00025    0.01978
 70 O    -0.00316    0.00025    0.01978
 71 O     0.00000   -0.02516    0.00893
 72 N     0.00000   -0.10075   -0.04648
 73 N     0.00000   -0.03057   -0.21426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.496898   24.830033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.628503   25.930198    ( 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  03:39:36  -2.39   +inf  -629.826204    3      1      
iter:   2  03:42:10  -2.97  -2.91  -630.358853    3      1      
iter:   3  03:44:46  -3.41  -2.24  -629.811270    3      1      
iter:   4  03:47:23  -3.92  -3.29  -629.811829    3      1      
iter:   5  03:49:58  -4.19  -3.63  -629.810028    3      1      
iter:   6  03:52:32  -4.14  -3.66  -629.809871    3      1      
iter:   7  03:55:07  -4.80  -3.72  -629.809307    2      1      
iter:   8  03:57:43  -4.95  -4.01  -629.809784    3      1      
iter:   9  04:00:19  -4.97  -3.89  -629.808078    3      1      
iter:  10  04:02:54  -5.50  -3.69  -629.808959    2      1      
iter:  11  04:05:29  -5.86  -4.09  -629.808531    3      1      
iter:  12  04:08:06  -6.04  -4.26  -629.808670    2      1      
iter:  13  04:10:43  -6.01  -4.49  -629.809188    2      1      
iter:  14  04:13:19  -6.26  -4.24  -629.808955    2      1      
iter:  15  04:15:55  -6.45  -4.66  -629.809070    2      1      
iter:  16  04:18:31  -6.80  -4.51  -629.808711    2      1      
iter:  17  04:21:07  -6.94  -4.58  -629.808759    2      1      
iter:  18  04:23:43  -7.45  -4.72  -629.808762    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243301, -43.870194, 0.098252) |e|*Ang

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

Kinetic:       +211.900418
Potential:     -419.168985
External:        +0.000000
XC:            -434.350632
Entropy (-ST):   -1.301508
Local:          +12.461192
--------------------------
Free energy:   -630.459516
Extrapolated:  -629.808762

Fermi level: -4.76535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68495    0.06870
  0   316     -4.63740    0.04836
  0   317     -4.55939    0.02513
  0   318     -4.51825    0.01731

  1   315     -4.86840    0.32756
  1   316     -4.85929    0.31954
  1   317     -4.81181    0.27293
  1   318     -4.77740    0.23559



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76831
  1 Mo    0.00000   -0.00710   -3.09101
  2 Mo    0.00000   -0.00010    2.37123
  3 O     2.47776    0.00114   -0.42868
  4 O    -2.47776    0.00114   -0.42868
  5 O    -0.00000    0.00349    2.37913
  6 O     0.00000   -0.00084   -3.05625
  7 Mo    0.00000   -0.19258    0.14700
  8 Mo   -0.00000    0.00086   -0.72943
  9 O     2.62673    0.02501   -0.21512
 10 O    -2.62673    0.02501   -0.21512
 11 O    -0.00000    0.00696    2.33953
 12 O    -0.00000    0.01575    0.01581
 13 Mo    0.00000   -0.03484   -0.02455
 14 Mo   -0.00000    0.02373   -0.00337
 15 O     0.00968    0.00365    0.02130
 16 O    -0.00968    0.00365    0.02130
 17 O     0.00000   -0.02812    0.16604
 18 O    -0.00000    0.00279    0.02105
 19 Mo    0.00000    0.00562    0.00350
 20 Mo   -0.00000    0.16511   -0.10190
 21 O    -0.08728    0.06118    0.10753
 22 O     0.08728    0.06118    0.10753
 23 O     0.00000   -0.03233    0.02125
 24 O     0.00000   -0.00256    0.76648
 25 Mo   -0.00000    0.00108   -3.09166
 26 Mo    0.00000   -0.00335    2.36317
 27 O     2.47673   -0.00086   -0.42885
 28 O    -2.47673   -0.00086   -0.42885
 29 O    -0.00000    0.00985    2.37222
 30 O     0.00000   -0.00736   -3.02168
 31 Mo   -0.00000    0.20811    0.14661
 32 Mo    0.00000   -0.01380   -0.58740
 33 O     2.62706   -0.02076   -0.21576
 34 O    -2.62706   -0.02076   -0.21576
 35 O    -0.00000    0.06656    2.30574
 36 O     0.00000   -0.01284    0.03213
 37 Mo   -0.00000    0.03006   -0.00871
 38 Mo    0.00000   -0.00736    0.00100
 39 O    -0.00359   -0.00517    0.01431
 40 O     0.00359   -0.00517    0.01431
 41 O    -0.00000    0.00903   -0.02020
 42 O     0.00000   -0.00172    0.00335
 43 Mo    0.00000   -0.02906   -0.02469
 44 Mo   -0.00000    0.00907   -0.00796
 45 O    -0.01105   -0.02251    0.01775
 46 O     0.01105   -0.02251    0.01775
 47 O     0.00000   -0.01685    0.03418
 48 O    -0.00000    0.00315    0.76575
 49 Mo    0.00000   -0.00075   -3.08333
 50 Mo   -0.00000    0.00316    2.36458
 51 O     2.46594    0.00009   -0.43026
 52 O    -2.46594    0.00009   -0.43026
 53 O     0.00000   -0.00361    2.37158
 54 O    -0.00000    0.00617   -3.02386
 55 Mo   -0.00000    0.00185    0.38588
 56 Mo   -0.00000    0.00973   -0.59604
 57 O     2.61041    0.00304   -0.24367
 58 O    -2.61041    0.00304   -0.24367
 59 O     0.00000   -0.06172    2.31827
 60 O     0.00000   -0.01522    0.02125
 61 Mo    0.00000   -0.01562    0.00434
 62 Mo    0.00000   -0.02993   -0.00262
 63 O     0.00503   -0.01616    0.00019
 64 O    -0.00503   -0.01616    0.00019
 65 O    -0.00000    0.01584   -0.03386
 66 O    -0.00000    0.00330    0.02274
 67 Mo   -0.00000    0.01674   -0.02921
 68 Mo    0.00000   -0.04411    0.06519
 69 O     0.00299   -0.00003    0.02344
 70 O    -0.00299   -0.00003    0.02344
 71 O     0.00000   -0.02325    0.01594
 72 N     0.00000   -0.13096   -0.50738
 73 N     0.00000   -0.01810    0.23497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.503014   24.867195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.655013   25.960151    ( 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  04:37:32  -2.21   +inf  -629.810271    2      1      
iter:   2  04:40:08  -2.99  -3.12  -629.922005    2      1      
iter:   3  04:42:43  -3.44  -2.50  -629.803980    3      1      
iter:   4  04:45:17  -3.87  -3.37  -629.800833    3      1      
iter:   5  04:47:53  -3.79  -3.47  -629.802250    3      1      
iter:   6  04:50:19  -4.09  -3.37  -629.798292    2      1      
iter:   7  04:52:42  -4.82  -3.92  -629.798665    2      1      
iter:   8  04:55:04  -4.87  -3.85  -629.796811    3      1      
iter:   9  04:57:24  -5.19  -3.72  -629.797822    2      1      
iter:  10  04:59:45  -5.36  -4.10  -629.797692    2      1      
iter:  11  05:02:05  -5.95  -4.38  -629.797467    2      1      
iter:  12  05:04:25  -5.83  -4.29  -629.798077    2      1      
iter:  13  05:06:47  -6.15  -4.34  -629.797502    2      1      
iter:  14  05:09:09  -6.35  -4.36  -629.797849    2      1      
iter:  15  05:11:29  -6.97  -4.55  -629.797845    2      1      
iter:  16  05:13:50  -7.17  -4.67  -629.797828    2      1      
iter:  17  05:16:11  -7.11  -4.77  -629.797765    2      1      
iter:  18  05:18:25  -7.33  -5.02  -629.797717    2      1      
iter:  19  05:20:35  -7.64  -5.23  -629.797753    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243170, -43.879002, 0.118748) |e|*Ang

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

Kinetic:       +212.426514
Potential:     -419.596233
External:        +0.000000
XC:            -434.430284
Entropy (-ST):   -1.300564
Local:          +12.452531
--------------------------
Free energy:   -630.448035
Extrapolated:  -629.797753

Fermi level: -4.74598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.66587    0.06884
  0   316     -4.61764    0.04822
  0   317     -4.54019    0.02517
  0   318     -4.49877    0.01730

  1   315     -4.84882    0.32738
  1   316     -4.84008    0.31969
  1   317     -4.79293    0.27345
  1   318     -4.75747    0.23498



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76800
  1 Mo    0.00000   -0.00717   -3.09094
  2 Mo    0.00000   -0.00011    2.37049
  3 O     2.47698    0.00113   -0.42893
  4 O    -2.47698    0.00113   -0.42893
  5 O    -0.00000    0.00352    2.38003
  6 O     0.00000   -0.00083   -3.05616
  7 Mo    0.00000   -0.19266    0.14690
  8 Mo   -0.00000    0.00082   -0.73097
  9 O     2.62701    0.02511   -0.21516
 10 O    -2.62701    0.02511   -0.21516
 11 O    -0.00000    0.00696    2.34075
 12 O    -0.00000    0.01557    0.01776
 13 Mo    0.00000   -0.04329   -0.03090
 14 Mo   -0.00000    0.02371   -0.00553
 15 O     0.00966    0.00470    0.02258
 16 O    -0.00966    0.00470    0.02258
 17 O     0.00000   -0.02511    0.22590
 18 O    -0.00000    0.00281    0.02002
 19 Mo    0.00000    0.00601   -0.00250
 20 Mo   -0.00000    0.15087   -0.19425
 21 O    -0.10030    0.07548    0.12065
 22 O     0.10030    0.07548    0.12065
 23 O     0.00000   -0.03247    0.03048
 24 O     0.00000   -0.00250    0.76608
 25 Mo   -0.00000    0.00110   -3.09155
 26 Mo    0.00000   -0.00335    2.36263
 27 O     2.47594   -0.00085   -0.42911
 28 O    -2.47594   -0.00085   -0.42911
 29 O    -0.00000    0.00977    2.37259
 30 O     0.00000   -0.00720   -3.02161
 31 Mo   -0.00000    0.20823    0.14650
 32 Mo    0.00000   -0.01387   -0.58850
 33 O     2.62725   -0.02089   -0.21587
 34 O    -2.62725   -0.02089   -0.21587
 35 O    -0.00000    0.06660    2.30568
 36 O     0.00000   -0.01457    0.03410
 37 Mo   -0.00000    0.03984   -0.01767
 38 Mo    0.00000   -0.00727   -0.00174
 39 O    -0.00354   -0.00629    0.01582
 40 O     0.00354   -0.00629    0.01582
 41 O    -0.00000    0.00577   -0.02257
 42 O     0.00000   -0.00311    0.00718
 43 Mo    0.00000   -0.02912   -0.03190
 44 Mo   -0.00000    0.01484   -0.01244
 45 O    -0.02425   -0.03863    0.03356
 46 O     0.02425   -0.03863    0.03356
 47 O     0.00000   -0.02014    0.03923
 48 O    -0.00000    0.00310    0.76531
 49 Mo    0.00000   -0.00069   -3.08323
 50 Mo   -0.00000    0.00317    2.36402
 51 O     2.46516    0.00009   -0.43052
 52 O    -2.46516    0.00009   -0.43052
 53 O     0.00000   -0.00357    2.37211
 54 O    -0.00000    0.00599   -3.02384
 55 Mo   -0.00000    0.00183    0.38593
 56 Mo   -0.00000    0.00989   -0.59748
 57 O     2.61049    0.00305   -0.24374
 58 O    -2.61049    0.00305   -0.24374
 59 O     0.00000   -0.06175    2.31827
 60 O     0.00000   -0.01298    0.02375
 61 Mo    0.00000   -0.01580    0.00516
 62 Mo    0.00000   -0.02998   -0.00507
 63 O     0.00511   -0.01617    0.00079
 64 O    -0.00511   -0.01617    0.00079
 65 O    -0.00000    0.01786   -0.03855
 66 O    -0.00000    0.00444    0.02607
 67 Mo   -0.00000    0.01715   -0.04286
 68 Mo    0.00000   -0.04744    0.06065
 69 O     0.00500   -0.00005    0.02346
 70 O    -0.00500   -0.00005    0.02346
 71 O     0.00000   -0.01993    0.02041
 72 N     0.00000   -0.21214   -0.99004
 73 N    -0.00000    0.05907    0.82446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.501355   24.893766    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.678365   25.992627    ( 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  05:35:57  -2.24   +inf  -630.055771    4      1      
iter:   2  05:38:20  -2.35  -2.44  -634.191447    36     1      
iter:   3  05:40:42  -2.77  -1.77  -629.959662    4      1      
iter:   4  05:43:03  -3.16  -2.46  -629.809274    4      1      
iter:   5  05:45:23  -3.68  -3.20  -629.800348    3      1      
iter:   6  05:47:44  -3.71  -3.56  -629.794773    3      1      
iter:   7  05:50:04  -4.01  -3.64  -629.792710    3      1      
iter:   8  05:52:25  -4.28  -3.46  -629.797335    2      1      
iter:   9  05:54:45  -4.66  -3.45  -629.792097    3      1      
iter:  10  05:57:04  -4.96  -3.45  -629.792812    3      1      
iter:  11  05:59:25  -4.95  -3.55  -629.793711    2      1      
iter:  12  06:01:46  -5.08  -3.91  -629.793379    2      1      
iter:  13  06:04:07  -5.29  -4.01  -629.793833    2      1      
iter:  14  06:06:27  -5.52  -3.89  -629.792591    2      1      
iter:  15  06:08:48  -5.76  -4.23  -629.792836    3      1      
iter:  16  06:11:08  -5.92  -4.18  -629.793556    3      1      
iter:  17  06:13:28  -5.95  -3.98  -629.792552    3      1      
iter:  18  06:15:49  -6.34  -4.22  -629.792774    2      1      
iter:  19  06:18:02  -6.62  -4.59  -629.792831    2      1      
iter:  20  06:20:14  -6.95  -4.89  -629.792925    2      1      
iter:  21  06:22:24  -7.25  -4.86  -629.792873    2      1      
iter:  22  06:24:35  -7.19  -4.84  -629.792745    2      1      
iter:  23  06:26:45  -7.19  -4.59  -629.792983    2      1      
iter:  24  06:28:56  -7.82  -4.80  -629.792859    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243156, -43.875019, 0.118250) |e|*Ang

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

Kinetic:       +210.621718
Potential:     -418.149294
External:        +0.000000
XC:            -434.058694
Entropy (-ST):   -1.300648
Local:          +12.443736
--------------------------
Free energy:   -630.443183
Extrapolated:  -629.792859

Fermi level: -4.74647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.66633    0.06883
  0   316     -4.61830    0.04828
  0   317     -4.54075    0.02518
  0   318     -4.49924    0.01730

  1   315     -4.84938    0.32745
  1   316     -4.84035    0.31950
  1   317     -4.79337    0.27341
  1   318     -4.75803    0.23505



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76774
  1 Mo    0.00000   -0.00730   -3.09162
  2 Mo    0.00000   -0.00012    2.37013
  3 O     2.47737    0.00111   -0.42929
  4 O    -2.47737    0.00111   -0.42929
  5 O    -0.00000    0.00356    2.38067
  6 O     0.00000   -0.00082   -3.05576
  7 Mo    0.00000   -0.19271    0.14707
  8 Mo   -0.00000    0.00078   -0.73100
  9 O     2.62712    0.02506   -0.21486
 10 O    -2.62712    0.02506   -0.21486
 11 O    -0.00000    0.00696    2.34080
 12 O    -0.00000    0.01542    0.01881
 13 Mo    0.00000   -0.04895   -0.03288
 14 Mo   -0.00000    0.02359   -0.00606
 15 O     0.00967    0.00505    0.02261
 16 O    -0.00967    0.00505    0.02261
 17 O     0.00000   -0.01760    0.25860
 18 O    -0.00000    0.00263    0.01882
 19 Mo   -0.00000    0.00821    0.00261
 20 Mo   -0.00000    0.12635   -0.20519
 21 O    -0.10876    0.08117    0.12729
 22 O     0.10876    0.08117    0.12729
 23 O     0.00000   -0.03338    0.02439
 24 O     0.00000   -0.00249    0.76581
 25 Mo   -0.00000    0.00119   -3.09222
 26 Mo    0.00000   -0.00329    2.36229
 27 O     2.47631   -0.00083   -0.42947
 28 O    -2.47631   -0.00083   -0.42947
 29 O    -0.00000    0.00970    2.37289
 30 O     0.00000   -0.00724   -3.02119
 31 Mo   -0.00000    0.20831    0.14671
 32 Mo    0.00000   -0.01407   -0.58859
 33 O     2.62727   -0.02090   -0.21565
 34 O    -2.62727   -0.02090   -0.21565
 35 O    -0.00000    0.06660    2.30571
 36 O     0.00000   -0.01571    0.03470
 37 Mo   -0.00000    0.04701   -0.02320
 38 Mo    0.00000   -0.00701   -0.00235
 39 O    -0.00334   -0.00667    0.01608
 40 O     0.00334   -0.00667    0.01608
 41 O    -0.00000    0.00445   -0.02346
 42 O     0.00000   -0.00372    0.00752
 43 Mo    0.00000   -0.03025   -0.02876
 44 Mo   -0.00000    0.01548   -0.00729
 45 O    -0.03126   -0.04597    0.04326
 46 O     0.03126   -0.04597    0.04326
 47 O     0.00000   -0.01855    0.03716
 48 O    -0.00000    0.00307    0.76497
 49 Mo    0.00000   -0.00060   -3.08389
 50 Mo   -0.00000    0.00313    2.36368
 51 O     2.46553    0.00009   -0.43088
 52 O    -2.46553    0.00009   -0.43088
 53 O     0.00000   -0.00359    2.37265
 54 O    -0.00000    0.00598   -3.02342
 55 Mo   -0.00000    0.00183    0.38621
 56 Mo   -0.00000    0.01021   -0.59831
 57 O     2.61049    0.00311   -0.24344
 58 O    -2.61049    0.00311   -0.24344
 59 O     0.00000   -0.06178    2.31846
 60 O     0.00000   -0.01097    0.02518
 61 Mo    0.00000   -0.01586    0.00520
 62 Mo    0.00000   -0.03013   -0.00595
 63 O     0.00479   -0.01615    0.00047
 64 O    -0.00479   -0.01615    0.00047
 65 O    -0.00000    0.01689   -0.04183
 66 O    -0.00000    0.00505    0.02677
 67 Mo   -0.00000    0.01691   -0.04008
 68 Mo    0.00000   -0.04790    0.06470
 69 O     0.00438    0.00020    0.02484
 70 O    -0.00438    0.00020    0.02484
 71 O     0.00000   -0.02074    0.01874
 72 N     0.00000   -0.01245    0.28160
 73 N     0.00000   -0.16964   -0.55259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.503943   24.921370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.707288   26.016942    ( 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  06:34:13  -2.31   +inf  -629.819985    4      1      
iter:   2  06:36:36  -2.89  -2.86  -630.396957    3      1      
iter:   3  06:38:59  -3.30  -2.18  -629.797584    3      1      
iter:   4  06:41:21  -3.68  -3.01  -629.785496    3      1      
iter:   5  06:43:45  -3.94  -3.55  -629.781311    3      1      
iter:   6  06:46:08  -4.09  -3.66  -629.781447    3      1      
iter:   7  06:48:29  -4.80  -3.90  -629.781319    2      1      
iter:   8  06:50:50  -4.99  -3.83  -629.782225    2      1      
iter:   9  06:53:09  -5.07  -4.20  -629.782138    3      1      
iter:  10  06:55:30  -5.19  -4.03  -629.782124    3      1      
iter:  11  06:57:50  -5.57  -3.88  -629.783081    3      1      
iter:  12  07:00:12  -5.86  -3.93  -629.781939    2      1      
iter:  13  07:02:34  -5.93  -4.55  -629.782059    2      1      
iter:  14  07:04:54  -6.26  -4.58  -629.781785    2      1      
iter:  15  07:07:14  -6.63  -4.40  -629.782035    2      1      
iter:  16  07:09:34  -6.97  -4.87  -629.781949    2      1      
iter:  17  07:11:54  -7.09  -4.69  -629.781934    2      1      
iter:  18  07:14:14  -7.25  -4.76  -629.782073    2      1      
iter:  19  07:16:34  -7.66  -4.87  -629.782008    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243069, -43.875363, 0.126716) |e|*Ang

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

Kinetic:       +210.299431
Potential:     -417.897165
External:        +0.000000
XC:            -433.975370
Entropy (-ST):   -1.300310
Local:          +12.441252
--------------------------
Free energy:   -630.432163
Extrapolated:  -629.782008

Fermi level: -4.73827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65827    0.06889
  0   316     -4.60994    0.04822
  0   317     -4.53265    0.02521
  0   318     -4.49100    0.01729

  1   315     -4.84110    0.32737
  1   316     -4.83211    0.31946
  1   317     -4.78539    0.27363
  1   318     -4.74957    0.23476



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76779
  1 Mo    0.00000   -0.00740   -3.09108
  2 Mo    0.00000   -0.00013    2.37086
  3 O     2.47722    0.00110   -0.42921
  4 O    -2.47722    0.00110   -0.42921
  5 O    -0.00000    0.00359    2.38103
  6 O     0.00000   -0.00081   -3.05605
  7 Mo    0.00000   -0.19269    0.14665
  8 Mo   -0.00000    0.00075   -0.73228
  9 O     2.62731    0.02512   -0.21505
 10 O    -2.62731    0.02512   -0.21505
 11 O    -0.00000    0.00697    2.34105
 12 O    -0.00000    0.01528    0.01990
 13 Mo    0.00000   -0.05473   -0.03485
 14 Mo   -0.00000    0.02353   -0.00577
 15 O     0.00956    0.00563    0.02384
 16 O    -0.00956    0.00563    0.02384
 17 O     0.00000   -0.01226    0.29480
 18 O    -0.00000    0.00247    0.01844
 19 Mo   -0.00000    0.00987   -0.00048
 20 Mo   -0.00000    0.10832   -0.26639
 21 O    -0.11822    0.09006    0.13266
 22 O     0.11822    0.09006    0.13266
 23 O     0.00000   -0.03317    0.02684
 24 O     0.00000   -0.00245    0.76580
 25 Mo   -0.00000    0.00125   -3.09166
 26 Mo    0.00000   -0.00331    2.36304
 27 O     2.47615   -0.00083   -0.42940
 28 O    -2.47615   -0.00083   -0.42940
 29 O    -0.00000    0.00963    2.37279
 30 O     0.00000   -0.00721   -3.02152
 31 Mo   -0.00000    0.20831    0.14631
 32 Mo    0.00000   -0.01416   -0.58947
 33 O     2.62740   -0.02101   -0.21592
 34 O    -2.62740   -0.02101   -0.21592
 35 O    -0.00000    0.06657    2.30557
 36 O     0.00000   -0.01669    0.03550
 37 Mo   -0.00000    0.05390   -0.02797
 38 Mo    0.00000   -0.00678   -0.00258
 39 O    -0.00330   -0.00729    0.01750
 40 O     0.00330   -0.00729    0.01750
 41 O    -0.00000    0.00223   -0.02314
 42 O     0.00000   -0.00470    0.00951
 43 Mo    0.00000   -0.03104   -0.03244
 44 Mo   -0.00000    0.01720   -0.01105
 45 O    -0.04042   -0.05610    0.05302
 46 O     0.04042   -0.05610    0.05302
 47 O     0.00000   -0.02048    0.03872
 48 O    -0.00000    0.00302    0.76490
 49 Mo    0.00000   -0.00053   -3.08339
 50 Mo   -0.00000    0.00317    2.36442
 51 O     2.46539    0.00009   -0.43082
 52 O    -2.46539    0.00009   -0.43082
 53 O     0.00000   -0.00358    2.37275
 54 O    -0.00000    0.00593   -3.02377
 55 Mo   -0.00000    0.00183    0.38596
 56 Mo   -0.00000    0.01041   -0.59973
 57 O     2.61059    0.00315   -0.24362
 58 O    -2.61059    0.00315   -0.24362
 59 O     0.00000   -0.06176    2.31842
 60 O     0.00000   -0.00931    0.02657
 61 Mo    0.00000   -0.01596    0.00633
 62 Mo    0.00000   -0.03030   -0.00617
 63 O     0.00446   -0.01614    0.00119
 64 O    -0.00446   -0.01614    0.00119
 65 O    -0.00000    0.01748   -0.04285
 66 O    -0.00000    0.00596    0.02888
 67 Mo   -0.00000    0.01691   -0.04749
 68 Mo    0.00000   -0.04936    0.05920
 69 O     0.00488    0.00004    0.02380
 70 O    -0.00488    0.00004    0.02380
 71 O     0.00000   -0.01901    0.01953
 72 N    -0.00000    0.10003    0.41106
 73 N     0.00000   -0.15627   -0.71035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.501226   24.927692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.706670   26.014168    ( 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  07:22:46  -3.35   +inf  -629.921742    4      1      
iter:   2  07:25:12  -2.57  -2.54  -632.913246    4      1      
iter:   3  07:27:37  -2.98  -1.85  -629.792272    3      1      
iter:   4  07:30:00  -3.74  -3.13  -629.794325    3      1      
iter:   5  07:32:24  -4.16  -3.26  -629.788180    3      1      
iter:   6  07:34:48  -4.31  -3.57  -629.786365    3      1      
iter:   7  07:37:12  -4.28  -3.58  -629.785127    3      1      
iter:   8  07:39:36  -4.44  -3.55  -629.782588    3      1      
iter:   9  07:41:59  -4.98  -4.06  -629.783704    3      1      
iter:  10  07:44:24  -5.25  -3.74  -629.782051    2      1      
iter:  11  07:46:50  -5.59  -4.13  -629.781942    2      1      
iter:  12  07:49:14  -5.77  -4.22  -629.781993    2      1      
iter:  13  07:51:38  -5.74  -4.33  -629.781913    2      1      
iter:  14  07:54:03  -6.03  -4.24  -629.782017    3      1      
iter:  15  07:56:29  -6.32  -4.52  -629.782539    2      1      
iter:  16  07:58:53  -6.76  -4.24  -629.782060    2      1      
iter:  17  08:01:18  -6.97  -4.72  -629.782111    2      1      
iter:  18  08:03:35  -6.95  -4.75  -629.782086    2      1      
iter:  19  08:05:48  -7.35  -4.92  -629.782039    2      1      
iter:  20  08:08:01  -7.60  -5.08  -629.782007    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243013, -43.884874, 0.136719) |e|*Ang

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

Kinetic:       +211.705368
Potential:     -419.023268
External:        +0.000000
XC:            -434.255955
Entropy (-ST):   -1.300010
Local:          +12.441853
--------------------------
Free energy:   -630.432012
Extrapolated:  -629.782007

Fermi level: -4.72856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64861    0.06892
  0   316     -4.60038    0.04828
  0   317     -4.52308    0.02524
  0   318     -4.48147    0.01732

  1   315     -4.83154    0.32751
  1   316     -4.82227    0.31934
  1   317     -4.77583    0.27380
  1   318     -4.73986    0.23477



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76698
  1 Mo    0.00000   -0.00738   -3.09067
  2 Mo    0.00000   -0.00014    2.37064
  3 O     2.47747    0.00110   -0.42916
  4 O    -2.47747    0.00110   -0.42916
  5 O    -0.00000    0.00360    2.38135
  6 O     0.00000   -0.00082   -3.05594
  7 Mo    0.00000   -0.19261    0.14644
  8 Mo   -0.00000    0.00074   -0.73301
  9 O     2.62761    0.02516   -0.21498
 10 O    -2.62761    0.02516   -0.21498
 11 O    -0.00000    0.00698    2.34147
 12 O    -0.00000    0.01529    0.02047
 13 Mo    0.00000   -0.05499   -0.03580
 14 Mo   -0.00000    0.02350   -0.00673
 15 O     0.00952    0.00589    0.02390
 16 O    -0.00952    0.00589    0.02390
 17 O     0.00000   -0.01110    0.30449
 18 O    -0.00000    0.00248    0.01751
 19 Mo   -0.00000    0.00932   -0.00039
 20 Mo   -0.00000    0.09880   -0.30963
 21 O    -0.12179    0.09358    0.14163
 22 O     0.12179    0.09358    0.14163
 23 O     0.00000   -0.03316    0.03615
 24 O     0.00000   -0.00243    0.76497
 25 Mo   -0.00000    0.00121   -3.09125
 26 Mo    0.00000   -0.00330    2.36294
 27 O     2.47639   -0.00082   -0.42936
 28 O    -2.47639   -0.00082   -0.42936
 29 O    -0.00000    0.00961    2.37300
 30 O     0.00000   -0.00717   -3.02147
 31 Mo   -0.00000    0.20824    0.14609
 32 Mo    0.00000   -0.01411   -0.58990
 33 O     2.62768   -0.02106   -0.21586
 34 O    -2.62768   -0.02106   -0.21586
 35 O    -0.00000    0.06651    2.30544
 36 O     0.00000   -0.01675    0.03564
 37 Mo   -0.00000    0.05464   -0.02975
 38 Mo    0.00000   -0.00681   -0.00348
 39 O    -0.00334   -0.00757    0.01761
 40 O     0.00334   -0.00757    0.01761
 41 O     0.00000    0.00118   -0.02484
 42 O     0.00000   -0.00515    0.01091
 43 Mo    0.00000   -0.03063   -0.03278
 44 Mo   -0.00000    0.02096   -0.01331
 45 O    -0.04534   -0.06055    0.06400
 46 O     0.04534   -0.06055    0.06400
 47 O     0.00000   -0.02200    0.04472
 48 O    -0.00000    0.00300    0.76405
 49 Mo    0.00000   -0.00050   -3.08301
 50 Mo   -0.00000    0.00316    2.36434
 51 O     2.46562    0.00009   -0.43078
 52 O    -2.46562    0.00009   -0.43078
 53 O     0.00000   -0.00359    2.37299
 54 O    -0.00000    0.00589   -3.02374
 55 Mo   -0.00000    0.00183    0.38568
 56 Mo   -0.00000    0.01036   -0.60031
 57 O     2.61083    0.00316   -0.24359
 58 O    -2.61083    0.00316   -0.24359
 59 O     0.00000   -0.06170    2.31830
 60 O     0.00000   -0.00910    0.02688
 61 Mo    0.00000   -0.01590    0.00675
 62 Mo    0.00000   -0.03022   -0.00675
 63 O     0.00434   -0.01615    0.00104
 64 O    -0.00434   -0.01615    0.00104
 65 O    -0.00000    0.01801   -0.04522
 66 O    -0.00000    0.00627    0.02987
 67 Mo   -0.00000    0.01713   -0.05089
 68 Mo    0.00000   -0.05037    0.05883
 69 O     0.00517   -0.00003    0.02758
 70 O    -0.00517   -0.00003    0.02758
 71 O     0.00000   -0.01752    0.02578
 72 N     0.00000   -0.09068   -0.60948
 73 N    -0.00000    0.08163    0.38015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.504719   24.936868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.714992   26.018298    ( 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  08:13:21  -3.35   +inf  -629.782121    3      1      
iter:   2  08:15:46  -3.83  -3.25  -629.873803    3      1      
iter:   3  08:18:10  -4.18  -2.65  -629.778392    3      1      
iter:   4  08:20:33  -4.65  -3.30  -629.778619    3      1      
iter:   5  08:22:56  -5.04  -3.95  -629.778972    3      1      
iter:   6  08:25:20  -4.75  -3.85  -629.777998    3      1      
iter:   7  08:27:45  -5.07  -3.91  -629.778386    2      1      
iter:   8  08:30:09  -5.37  -3.85  -629.777418    2      1      
iter:   9  08:32:31  -5.66  -4.35  -629.777251    2      1      
iter:  10  08:34:55  -6.41  -4.48  -629.777765    2      1      
iter:  11  08:37:16  -6.13  -4.09  -629.776885    2      1      
iter:  12  08:39:37  -6.29  -4.26  -629.777274    2      1      
iter:  13  08:41:58  -6.70  -4.75  -629.777186    2      1      
iter:  14  08:44:19  -6.97  -4.71  -629.777176    2      1      
iter:  15  08:46:40  -7.34  -4.84  -629.777199    2      1      
iter:  16  08:49:00  -7.51  -5.00  -629.777207    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243003, -43.888097, 0.143880) |e|*Ang

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

Kinetic:       +212.344755
Potential:     -419.537557
External:        +0.000000
XC:            -434.376314
Entropy (-ST):   -1.299779
Local:          +12.441799
--------------------------
Free energy:   -630.427096
Extrapolated:  -629.777207

Fermi level: -4.72183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64192    0.06894
  0   316     -4.59367    0.04828
  0   317     -4.51643    0.02525
  0   318     -4.47470    0.01731

  1   315     -4.82480    0.32749
  1   316     -4.81552    0.31932
  1   317     -4.76926    0.27395
  1   318     -4.73305    0.23467



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76661
  1 Mo    0.00000   -0.00739   -3.09101
  2 Mo    0.00000   -0.00014    2.37028
  3 O     2.47754    0.00110   -0.42928
  4 O    -2.47754    0.00110   -0.42928
  5 O    -0.00000    0.00360    2.38162
  6 O     0.00000   -0.00082   -3.05585
  7 Mo    0.00000   -0.19270    0.14654
  8 Mo   -0.00000    0.00074   -0.73296
  9 O     2.62765    0.02521   -0.21491
 10 O    -2.62765    0.02521   -0.21491
 11 O    -0.00000    0.00698    2.34157
 12 O    -0.00000    0.01528    0.02080
 13 Mo    0.00000   -0.05676   -0.03724
 14 Mo   -0.00000    0.02351   -0.00722
 15 O     0.00945    0.00608    0.02401
 16 O    -0.00945    0.00608    0.02401
 17 O     0.00000   -0.01164    0.31540
 18 O    -0.00000    0.00241    0.01716
 19 Mo   -0.00000    0.00891   -0.00268
 20 Mo   -0.00000    0.09873   -0.34038
 21 O    -0.12521    0.09764    0.14640
 22 O     0.12521    0.09764    0.14640
 23 O     0.00000   -0.03288    0.03922
 24 O     0.00000   -0.00240    0.76457
 25 Mo   -0.00000    0.00121   -3.09159
 26 Mo    0.00000   -0.00330    2.36260
 27 O     2.47646   -0.00082   -0.42948
 28 O    -2.47646   -0.00082   -0.42948
 29 O    -0.00000    0.00960    2.37312
 30 O     0.00000   -0.00716   -3.02136
 31 Mo   -0.00000    0.20833    0.14619
 32 Mo    0.00000   -0.01412   -0.58970
 33 O     2.62772   -0.02112   -0.21580
 34 O    -2.62772   -0.02112   -0.21580
 35 O    -0.00000    0.06655    2.30525
 36 O     0.00000   -0.01714    0.03604
 37 Mo   -0.00000    0.05654   -0.03129
 38 Mo    0.00000   -0.00678   -0.00410
 39 O    -0.00341   -0.00776    0.01771
 40 O     0.00341   -0.00776    0.01771
 41 O     0.00000    0.00057   -0.02608
 42 O     0.00000   -0.00560    0.01191
 43 Mo    0.00000   -0.03032   -0.03529
 44 Mo   -0.00000    0.02277   -0.01460
 45 O    -0.04912   -0.06481    0.06928
 46 O     0.04912   -0.06481    0.06928
 47 O     0.00000   -0.02335    0.04666
 48 O    -0.00000    0.00297    0.76366
 49 Mo    0.00000   -0.00049   -3.08336
 50 Mo   -0.00000    0.00316    2.36400
 51 O     2.46571    0.00009   -0.43090
 52 O    -2.46571    0.00009   -0.43090
 53 O     0.00000   -0.00357    2.37311
 54 O    -0.00000    0.00588   -3.02364
 55 Mo   -0.00000    0.00182    0.38590
 56 Mo   -0.00000    0.01038   -0.60009
 57 O     2.61087    0.00315   -0.24352
 58 O    -2.61087    0.00315   -0.24352
 59 O     0.00000   -0.06173    2.31809
 60 O     0.00000   -0.00875    0.02724
 61 Mo    0.00000   -0.01601    0.00723
 62 Mo    0.00000   -0.03025   -0.00722
 63 O     0.00431   -0.01615    0.00089
 64 O    -0.00431   -0.01615    0.00089
 65 O    -0.00000    0.01861   -0.04639
 66 O    -0.00000    0.00671    0.03068
 67 Mo   -0.00000    0.01752   -0.05534
 68 Mo    0.00000   -0.05091    0.05881
 69 O     0.00567   -0.00015    0.02821
 70 O    -0.00567   -0.00015    0.02821
 71 O     0.00000   -0.01660    0.02743
 72 N     0.00000   -0.22039   -1.12173
 73 N    -0.00000    0.13021    0.86654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.509545   24.944357    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.726311   26.026859    ( 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  08:54:52  -3.19   +inf  -629.822971    3      1      
iter:   2  08:57:12  -3.13  -2.83  -630.579287    3      1      
iter:   3  08:59:33  -3.49  -2.13  -629.790690    3      1      
iter:   4  09:01:52  -3.91  -3.02  -629.777959    3      1      
iter:   5  09:04:12  -4.50  -3.76  -629.776116    3      1      
iter:   6  09:06:31  -4.60  -4.02  -629.775255    3      1      
iter:   7  09:08:52  -5.02  -4.02  -629.775124    3      1      
iter:   8  09:11:12  -5.22  -3.96  -629.775714    2      1      
iter:   9  09:13:32  -5.64  -4.40  -629.775389    2      1      
iter:  10  09:15:52  -5.74  -4.15  -629.775756    2      1      
iter:  11  09:18:13  -6.14  -4.51  -629.775963    2      1      
iter:  12  09:20:34  -6.31  -4.30  -629.775764    2      1      
iter:  13  09:22:55  -6.55  -4.51  -629.775679    2      1      
iter:  14  09:25:17  -6.59  -4.81  -629.775628    2      1      
iter:  15  09:27:39  -6.90  -4.84  -629.775936    2      1      
iter:  16  09:29:52  -7.04  -4.48  -629.775511    2      1      
iter:  17  09:32:03  -7.38  -4.58  -629.775713    2      1      
iter:  18  09:34:14  -7.59  -5.10  -629.775695    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242975, -43.883988, 0.143435) |e|*Ang

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

Kinetic:       +211.952854
Potential:     -419.232884
External:        +0.000000
XC:            -434.286948
Entropy (-ST):   -1.299682
Local:          +12.441125
--------------------------
Free energy:   -630.425536
Extrapolated:  -629.775695

Fermi level: -4.72209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64218    0.06893
  0   316     -4.59379    0.04823
  0   317     -4.51670    0.02526
  0   318     -4.47471    0.01727

  1   315     -4.82489    0.32735
  1   316     -4.81585    0.31938
  1   317     -4.76960    0.27404
  1   318     -4.73324    0.23460



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76733
  1 Mo    0.00000   -0.00741   -3.08983
  2 Mo    0.00000   -0.00014    2.37156
  3 O     2.47752    0.00110   -0.42888
  4 O    -2.47752    0.00110   -0.42888
  5 O    -0.00000    0.00360    2.38170
  6 O     0.00000   -0.00081   -3.05570
  7 Mo    0.00000   -0.19270    0.14656
  8 Mo   -0.00000    0.00074   -0.73303
  9 O     2.62747    0.02523   -0.21505
 10 O    -2.62747    0.02523   -0.21505
 11 O    -0.00000    0.00698    2.34152
 12 O    -0.00000    0.01526    0.02114
 13 Mo    0.00000   -0.05853   -0.03831
 14 Mo   -0.00000    0.02354   -0.00710
 15 O     0.00946    0.00620    0.02449
 16 O    -0.00946    0.00620    0.02449
 17 O     0.00000   -0.01202    0.32478
 18 O    -0.00000    0.00242    0.01721
 19 Mo   -0.00000    0.00872   -0.00489
 20 Mo   -0.00000    0.10158   -0.35372
 21 O    -0.12683    0.09960    0.14382
 22 O     0.12683    0.09960    0.14382
 23 O     0.00000   -0.03292    0.03632
 24 O     0.00000   -0.00240    0.76529
 25 Mo   -0.00000    0.00124   -3.09041
 26 Mo    0.00000   -0.00331    2.36388
 27 O     2.47645   -0.00082   -0.42908
 28 O    -2.47645   -0.00082   -0.42908
 29 O    -0.00000    0.00958    2.37314
 30 O     0.00000   -0.00716   -3.02119
 31 Mo   -0.00000    0.20832    0.14622
 32 Mo    0.00000   -0.01414   -0.58981
 33 O     2.62753   -0.02113   -0.21593
 34 O    -2.62753   -0.02113   -0.21593
 35 O    -0.00000    0.06654    2.30517
 36 O     0.00000   -0.01766    0.03646
 37 Mo   -0.00000    0.05829   -0.03240
 38 Mo    0.00000   -0.00671   -0.00403
 39 O    -0.00339   -0.00788    0.01818
 40 O     0.00339   -0.00788    0.01818
 41 O     0.00000    0.00021   -0.02558
 42 O     0.00000   -0.00565    0.01242
 43 Mo    0.00000   -0.03008   -0.03764
 44 Mo   -0.00000    0.02245   -0.01638
 45 O    -0.04980   -0.06657    0.06576
 46 O     0.04980   -0.06657    0.06576
 47 O     0.00000   -0.02309    0.04416
 48 O    -0.00000    0.00297    0.76437
 49 Mo    0.00000   -0.00050   -3.08216
 50 Mo   -0.00000    0.00318    2.36527
 51 O     2.46570    0.00009   -0.43050
 52 O    -2.46570    0.00009   -0.43050
 53 O     0.00000   -0.00355    2.37314
 54 O    -0.00000    0.00588   -3.02346
 55 Mo   -0.00000    0.00183    0.38593
 56 Mo   -0.00000    0.01042   -0.60017
 57 O     2.61064    0.00315   -0.24365
 58 O    -2.61064    0.00315   -0.24365
 59 O     0.00000   -0.06173    2.31801
 60 O     0.00000   -0.00827    0.02763
 61 Mo    0.00000   -0.01609    0.00701
 62 Mo    0.00000   -0.03035   -0.00722
 63 O     0.00435   -0.01615    0.00130
 64 O    -0.00435   -0.01615    0.00130
 65 O    -0.00000    0.01913   -0.04602
 66 O    -0.00000    0.00680    0.03129
 67 Mo   -0.00000    0.01760   -0.05802
 68 Mo    0.00000   -0.05116    0.05631
 69 O     0.00659   -0.00010    0.02471
 70 O    -0.00659   -0.00010    0.02471
 71 O     0.00000   -0.01684    0.02459
 72 N     0.00000   -0.17546   -0.85265
 73 N    -0.00000    0.03317    0.50868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.516182   24.959052    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.747647   26.041705    ( 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  09:39:24  -2.68   +inf  -629.806229    4      1      
iter:   2  09:41:44  -3.13  -2.90  -630.285406    4      1      
iter:   3  09:44:04  -3.51  -2.22  -629.786386    3      1      
iter:   4  09:46:25  -3.91  -3.02  -629.773439    3      1      
iter:   5  09:48:45  -4.31  -3.60  -629.769642    3      1      
iter:   6  09:51:04  -4.31  -3.69  -629.769022    3      1      
iter:   7  09:53:24  -4.85  -3.86  -629.768852    3      1      
iter:   8  09:55:44  -5.03  -3.78  -629.769359    2      1      
iter:   9  09:58:03  -5.24  -4.17  -629.769607    3      1      
iter:  10  10:00:23  -5.49  -4.13  -629.769299    3      1      
iter:  11  10:02:43  -5.79  -4.02  -629.770266    3      1      
iter:  12  10:05:04  -6.10  -4.02  -629.769209    2      1      
iter:  13  10:07:25  -6.08  -4.31  -629.769639    2      1      
iter:  14  10:09:46  -6.40  -4.52  -629.769338    2      1      
iter:  15  10:12:06  -6.68  -4.49  -629.769553    2      1      
iter:  16  10:14:27  -6.82  -4.92  -629.769536    2      1      
iter:  17  10:16:48  -7.03  -4.81  -629.769515    2      1      
iter:  18  10:19:09  -7.59  -4.88  -629.769567    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242924, -43.879099, 0.145293) |e|*Ang

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

Kinetic:       +211.391356
Potential:     -418.792340
External:        +0.000000
XC:            -434.162667
Entropy (-ST):   -1.299539
Local:          +12.443853
--------------------------
Free energy:   -630.419336
Extrapolated:  -629.769567

Fermi level: -4.72042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64065    0.06901
  0   316     -4.59192    0.04816
  0   317     -4.51502    0.02526
  0   318     -4.47313    0.01728

  1   315     -4.82318    0.32731
  1   316     -4.81422    0.31943
  1   317     -4.76800    0.27412
  1   318     -4.73136    0.23437



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76753
  1 Mo    0.00000   -0.00747   -3.09034
  2 Mo    0.00000   -0.00014    2.37124
  3 O     2.47701    0.00110   -0.42923
  4 O    -2.47701    0.00110   -0.42923
  5 O    -0.00000    0.00361    2.38147
  6 O     0.00000   -0.00081   -3.05629
  7 Mo    0.00000   -0.19271    0.14600
  8 Mo   -0.00000    0.00072   -0.73392
  9 O     2.62764    0.02524   -0.21523
 10 O    -2.62764    0.02524   -0.21523
 11 O    -0.00000    0.00698    2.34168
 12 O    -0.00000    0.01522    0.02174
 13 Mo    0.00000   -0.06173   -0.03965
 14 Mo   -0.00000    0.02353   -0.00717
 15 O     0.00951    0.00641    0.02472
 16 O    -0.00951    0.00641    0.02472
 17 O     0.00000   -0.01113    0.34113
 18 O    -0.00000    0.00235    0.01716
 19 Mo   -0.00000    0.00977   -0.00504
 20 Mo   -0.00000    0.10032   -0.37950
 21 O    -0.13137    0.10351    0.14665
 22 O     0.13137    0.10351    0.14665
 23 O     0.00000   -0.03289    0.03451
 24 O     0.00000   -0.00239    0.76545
 25 Mo   -0.00000    0.00129   -3.09091
 26 Mo    0.00000   -0.00331    2.36356
 27 O     2.47593   -0.00082   -0.42943
 28 O    -2.47593   -0.00082   -0.42943
 29 O    -0.00000    0.00955    2.37271
 30 O     0.00000   -0.00714   -3.02181
 31 Mo   -0.00000    0.20834    0.14567
 32 Mo    0.00000   -0.01425   -0.59068
 33 O     2.62767   -0.02115   -0.21613
 34 O    -2.62767   -0.02115   -0.21613
 35 O    -0.00000    0.06656    2.30525
 36 O     0.00000   -0.01831    0.03701
 37 Mo   -0.00000    0.06173   -0.03440
 38 Mo    0.00000   -0.00660   -0.00451
 39 O    -0.00330   -0.00811    0.01844
 40 O     0.00330   -0.00811    0.01844
 41 O     0.00000   -0.00033   -0.02558
 42 O     0.00000   -0.00624    0.01317
 43 Mo    0.00000   -0.03082   -0.03830
 44 Mo   -0.00000    0.02269   -0.01753
 45 O    -0.05333   -0.07056    0.06876
 46 O     0.05333   -0.07056    0.06876
 47 O     0.00000   -0.02360    0.04370
 48 O    -0.00000    0.00295    0.76453
 49 Mo    0.00000   -0.00049   -3.08267
 50 Mo   -0.00000    0.00318    2.36495
 51 O     2.46518    0.00009   -0.43086
 52 O    -2.46518    0.00009   -0.43086
 53 O     0.00000   -0.00353    2.37276
 54 O    -0.00000    0.00585   -3.02408
 55 Mo   -0.00000    0.00183    0.38545
 56 Mo   -0.00000    0.01055   -0.60114
 57 O     2.61076    0.00316   -0.24380
 58 O    -2.61076    0.00316   -0.24380
 59 O     0.00000   -0.06175    2.31812
 60 O     0.00000   -0.00750    0.02825
 61 Mo    0.00000   -0.01619    0.00725
 62 Mo    0.00000   -0.03045   -0.00779
 63 O     0.00427   -0.01614    0.00134
 64 O    -0.00427   -0.01614    0.00134
 65 O    -0.00000    0.01943   -0.04629
 66 O    -0.00000    0.00744    0.03218
 67 Mo   -0.00000    0.01777   -0.05994
 68 Mo    0.00000   -0.05185    0.05475
 69 O     0.00655   -0.00014    0.02429
 70 O    -0.00655   -0.00014    0.02429
 71 O     0.00000   -0.01654    0.02353
 72 N     0.00000   -0.00968   -0.35436
 73 N     0.00000   -0.07546    0.04778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.520835   24.969258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.761997   26.050211    ( 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  10:27:12  -3.07   +inf  -629.765347    3      1      
iter:   2  10:29:31  -3.72  -3.28  -629.846136    3      1      
iter:   3  10:31:51  -4.08  -2.70  -629.766178    3      1      
iter:   4  10:34:10  -4.59  -3.45  -629.766560    3      1      
iter:   5  10:36:29  -4.61  -3.88  -629.764559    3      1      
iter:   6  10:38:49  -4.99  -3.79  -629.765342    3      1      
iter:   7  10:41:09  -5.55  -4.28  -629.765120    2      1      
iter:   8  10:43:29  -5.55  -4.18  -629.765771    2      1      
iter:   9  10:45:49  -5.98  -4.41  -629.765833    2      1      
iter:  10  10:48:09  -6.11  -4.31  -629.764947    3      1      
iter:  11  10:50:29  -6.23  -4.00  -629.765722    2      1      
iter:  12  10:52:50  -6.81  -4.45  -629.765523    2      1      
iter:  13  10:55:12  -6.96  -5.09  -629.765500    2      1      
iter:  14  10:57:33  -7.39  -5.18  -629.765503    2      1      
iter:  15  10:59:54  -7.45  -5.27  -629.765517    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242931, -43.877416, 0.147841) |e|*Ang

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

Kinetic:       +211.266432
Potential:     -418.692892
External:        +0.000000
XC:            -434.134539
Entropy (-ST):   -1.299496
Local:          +12.445230
--------------------------
Free energy:   -630.415265
Extrapolated:  -629.765517

Fermi level: -4.71802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63829    0.06902
  0   316     -4.58961    0.04819
  0   317     -4.51269    0.02527
  0   318     -4.47090    0.01731

  1   315     -4.82090    0.32742
  1   316     -4.81170    0.31932
  1   317     -4.76563    0.27415
  1   318     -4.72895    0.23436



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76731
  1 Mo    0.00000   -0.00751   -3.09065
  2 Mo    0.00000   -0.00014    2.37077
  3 O     2.47703    0.00110   -0.42929
  4 O    -2.47703    0.00110   -0.42929
  5 O    -0.00000    0.00361    2.38175
  6 O     0.00000   -0.00081   -3.05632
  7 Mo    0.00000   -0.19273    0.14591
  8 Mo   -0.00000    0.00072   -0.73439
  9 O     2.62787    0.02525   -0.21518
 10 O    -2.62787    0.02525   -0.21518
 11 O    -0.00000    0.00697    2.34182
 12 O    -0.00000    0.01520    0.02227
 13 Mo    0.00000   -0.06368   -0.04059
 14 Mo   -0.00000    0.02356   -0.00741
 15 O     0.00954    0.00661    0.02492
 16 O    -0.00954    0.00661    0.02492
 17 O     0.00000   -0.01076    0.35138
 18 O    -0.00000    0.00230    0.01650
 19 Mo   -0.00000    0.01009   -0.00316
 20 Mo   -0.00000    0.09931   -0.39911
 21 O    -0.13504    0.10643    0.15217
 22 O     0.13504    0.10643    0.15217
 23 O     0.00000   -0.03287    0.03619
 24 O     0.00000   -0.00238    0.76520
 25 Mo   -0.00000    0.00132   -3.09121
 26 Mo    0.00000   -0.00330    2.36314
 27 O     2.47595   -0.00082   -0.42949
 28 O    -2.47595   -0.00082   -0.42949
 29 O    -0.00000    0.00953    2.37290
 30 O     0.00000   -0.00713   -3.02184
 31 Mo   -0.00000    0.20835    0.14560
 32 Mo    0.00000   -0.01430   -0.59111
 33 O     2.62788   -0.02117   -0.21608
 34 O    -2.62788   -0.02117   -0.21608
 35 O    -0.00000    0.06655    2.30524
 36 O     0.00000   -0.01874    0.03734
 37 Mo   -0.00000    0.06387   -0.03576
 38 Mo    0.00000   -0.00652   -0.00471
 39 O    -0.00328   -0.00832    0.01862
 40 O     0.00328   -0.00832    0.01862
 41 O     0.00000   -0.00063   -0.02647
 42 O     0.00000   -0.00634    0.01343
 43 Mo    0.00000   -0.03102   -0.03690
 44 Mo   -0.00000    0.02338   -0.01582
 45 O    -0.05645   -0.07359    0.07429
 46 O     0.05645   -0.07359    0.07429
 47 O     0.00000   -0.02371    0.04560
 48 O    -0.00000    0.00295    0.76427
 49 Mo    0.00000   -0.00048   -3.08299
 50 Mo   -0.00000    0.00317    2.36454
 51 O     2.46520    0.00009   -0.43092
 52 O    -2.46520    0.00009   -0.43092
 53 O     0.00000   -0.00352    2.37297
 54 O    -0.00000    0.00585   -3.02411
 55 Mo   -0.00000    0.00183    0.38543
 56 Mo   -0.00000    0.01061   -0.60165
 57 O     2.61096    0.00316   -0.24373
 58 O    -2.61096    0.00316   -0.24373
 59 O     0.00000   -0.06174    2.31812
 60 O     0.00000   -0.00700    0.02858
 61 Mo    0.00000   -0.01627    0.00754
 62 Mo    0.00000   -0.03055   -0.00804
 63 O     0.00412   -0.01613    0.00132
 64 O    -0.00412   -0.01613    0.00132
 65 O    -0.00000    0.01957   -0.04733
 66 O    -0.00000    0.00753    0.03255
 67 Mo   -0.00000    0.01805   -0.05941
 68 Mo    0.00000   -0.05236    0.05666
 69 O     0.00641   -0.00018    0.02554
 70 O    -0.00641   -0.00018    0.02554
 71 O     0.00000   -0.01670    0.02500
 72 N     0.00000   -0.01468   -0.34230
 73 N     0.00000   -0.06526    0.01798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.527049   24.981409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.780326   26.060836    ( 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  11:11:03  -2.87   +inf  -629.771008    3      1      
iter:   2  11:13:22  -3.52  -3.15  -629.837699    3      1      
iter:   3  11:15:47  -3.89  -2.61  -629.779157    3      1      
iter:   4  11:18:13  -4.33  -3.03  -629.760794    3      1      
iter:   5  11:20:38  -4.50  -3.92  -629.758888    3      1      
iter:   6  11:23:03  -4.68  -3.78  -629.759261    3      1      
iter:   7  11:25:28  -5.33  -4.09  -629.759098    2      1      
iter:   8  11:27:53  -5.29  -4.00  -629.760371    2      1      
iter:   9  11:30:18  -5.67  -3.99  -629.759453    3      1      
iter:  10  11:32:43  -5.84  -4.14  -629.759673    2      1      
iter:  11  11:35:11  -6.20  -4.31  -629.759931    3      1      
iter:  12  11:37:37  -6.35  -4.31  -629.759559    2      1      
iter:  13  11:40:02  -6.52  -4.78  -629.759584    2      1      
iter:  14  11:42:27  -6.76  -4.76  -629.759450    2      1      
iter:  15  11:44:51  -6.66  -4.58  -629.759902    2      1      
iter:  16  11:47:15  -7.01  -4.36  -629.759538    2      1      
iter:  17  11:49:40  -7.51  -4.86  -629.759545    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242905, -43.874259, 0.149871) |e|*Ang

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

Kinetic:       +211.037881
Potential:     -418.516604
External:        +0.000000
XC:            -434.078728
Entropy (-ST):   -1.299538
Local:          +12.447674
--------------------------
Free energy:   -630.409313
Extrapolated:  -629.759545

Fermi level: -4.71567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63575    0.06893
  0   316     -4.58756    0.04830
  0   317     -4.51045    0.02529
  0   318     -4.46830    0.01727

  1   315     -4.81857    0.32743
  1   316     -4.80916    0.31914
  1   317     -4.76331    0.27417
  1   318     -4.72680    0.23458



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76708
  1 Mo    0.00000   -0.00755   -3.08955
  2 Mo    0.00000   -0.00014    2.37229
  3 O     2.47787    0.00109   -0.42874
  4 O    -2.47787    0.00109   -0.42874
  5 O    -0.00000    0.00362    2.38261
  6 O     0.00000   -0.00080   -3.05513
  7 Mo    0.00000   -0.19273    0.14695
  8 Mo   -0.00000    0.00070   -0.73355
  9 O     2.62773    0.02527   -0.21478
 10 O    -2.62773    0.02527   -0.21478
 11 O    -0.00000    0.00697    2.34195
 12 O    -0.00000    0.01519    0.02302
 13 Mo    0.00000   -0.06595   -0.04208
 14 Mo   -0.00000    0.02356   -0.00814
 15 O     0.00933    0.00674    0.02508
 16 O    -0.00933    0.00674    0.02508
 17 O     0.00000   -0.01039    0.36379
 18 O    -0.00000    0.00226    0.01572
 19 Mo   -0.00000    0.01053   -0.00260
 20 Mo   -0.00000    0.09853   -0.42414
 21 O    -0.13888    0.10989    0.15529
 22 O     0.13888    0.10989    0.15529
 23 O     0.00000   -0.03291    0.03618
 24 O     0.00000   -0.00237    0.76494
 25 Mo   -0.00000    0.00136   -3.09010
 26 Mo    0.00000   -0.00329    2.36467
 27 O     2.47679   -0.00081   -0.42895
 28 O    -2.47679   -0.00081   -0.42895
 29 O    -0.00000    0.00951    2.37363
 30 O     0.00000   -0.00716   -3.02064
 31 Mo   -0.00000    0.20836    0.14663
 32 Mo    0.00000   -0.01434   -0.59034
 33 O     2.62772   -0.02119   -0.21569
 34 O    -2.62772   -0.02119   -0.21569
 35 O    -0.00000    0.06653    2.30525
 36 O     0.00000   -0.01926    0.03791
 37 Mo   -0.00000    0.06627   -0.03762
 38 Mo    0.00000   -0.00652   -0.00537
 39 O    -0.00346   -0.00846    0.01880
 40 O     0.00346   -0.00846    0.01880
 41 O     0.00000   -0.00114   -0.02675
 42 O     0.00000   -0.00673    0.01386
 43 Mo    0.00000   -0.03122   -0.03705
 44 Mo   -0.00000    0.02403   -0.01727
 45 O    -0.05947   -0.07701    0.07709
 46 O     0.05947   -0.07701    0.07709
 47 O     0.00000   -0.02389    0.04565
 48 O    -0.00000    0.00294    0.76401
 49 Mo    0.00000   -0.00047   -3.08188
 50 Mo   -0.00000    0.00316    2.36606
 51 O     2.46605    0.00009   -0.43037
 52 O    -2.46605    0.00009   -0.43037
 53 O     0.00000   -0.00352    2.37373
 54 O    -0.00000    0.00587   -3.02292
 55 Mo   -0.00000    0.00184    0.38648
 56 Mo   -0.00000    0.01069   -0.60091
 57 O     2.61077    0.00317   -0.24334
 58 O    -2.61077    0.00317   -0.24334
 59 O     0.00000   -0.06173    2.31816
 60 O     0.00000   -0.00643    0.02921
 61 Mo    0.00000   -0.01634    0.00731
 62 Mo    0.00000   -0.03051   -0.00875
 63 O     0.00381   -0.01612    0.00114
 64 O    -0.00381   -0.01612    0.00114
 65 O    -0.00000    0.01996   -0.04802
 66 O    -0.00000    0.00795    0.03302
 67 Mo   -0.00000    0.01818   -0.06031
 68 Mo    0.00000   -0.05280    0.05615
 69 O     0.00664   -0.00022    0.02495
 70 O    -0.00664   -0.00022    0.02495
 71 O     0.00000   -0.01670    0.02478
 72 N    -0.00000    0.06243   -0.12945
 73 N     0.00000   -0.11448   -0.23855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.528242   24.982660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.782135   26.060994    ( 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  11:59:14  -4.67   +inf  -629.766779    3      1      
iter:   2  12:01:39  -4.21  -3.30  -629.798550    3      1      
iter:   3  12:04:08  -4.33  -2.71  -629.766338    3      1      
iter:   4  12:06:38  -4.99  -3.31  -629.759414    3      1      
iter:   5  12:09:10  -5.64  -4.52  -629.759544    2      1      
iter:   6  12:11:41  -5.81  -4.46  -629.759388    3      1      
iter:   7  12:14:11  -6.00  -4.57  -629.759480    2      1      
iter:   8  12:16:41  -6.52  -4.50  -629.759301    2      1      
iter:   9  12:19:11  -6.76  -4.76  -629.759286    2      1      
iter:  10  12:21:42  -7.24  -5.08  -629.759321    2      1      
iter:  11  12:24:13  -7.27  -4.95  -629.759154    2      1      
iter:  12  12:26:43  -7.50  -4.75  -629.759261    2      1      

Converged after 12 iterations.

Dipole moment: (-59.242911, -43.874237, 0.150749) |e|*Ang

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

Kinetic:       +211.186693
Potential:     -418.634880
External:        +0.000000
XC:            -434.108718
Entropy (-ST):   -1.299403
Local:          +12.447346
--------------------------
Free energy:   -630.408962
Extrapolated:  -629.759261

Fermi level: -4.71504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63527    0.06900
  0   316     -4.58674    0.04823
  0   317     -4.50982    0.02529
  0   318     -4.46771    0.01728

  1   315     -4.81788    0.32738
  1   316     -4.80861    0.31921
  1   317     -4.76277    0.27427
  1   318     -4.72600    0.23439



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76709
  1 Mo    0.00000   -0.00755   -3.09011
  2 Mo    0.00000   -0.00014    2.37088
  3 O     2.47726    0.00108   -0.42918
  4 O    -2.47726    0.00108   -0.42918
  5 O    -0.00000    0.00361    2.38218
  6 O     0.00000   -0.00081   -3.05587
  7 Mo    0.00000   -0.19269    0.14626
  8 Mo   -0.00000    0.00070   -0.73432
  9 O     2.62780    0.02528   -0.21509
 10 O    -2.62780    0.02528   -0.21509
 11 O    -0.00000    0.00697    2.34181
 12 O    -0.00000    0.01518    0.02314
 13 Mo    0.00000   -0.06615   -0.04245
 14 Mo   -0.00000    0.02359   -0.00837
 15 O     0.00951    0.00677    0.02471
 16 O    -0.00951    0.00677    0.02471
 17 O     0.00000   -0.01075    0.36487
 18 O    -0.00000    0.00233    0.01543
 19 Mo   -0.00000    0.01006   -0.00121
 20 Mo   -0.00000    0.09833   -0.42930
 21 O    -0.14008    0.11032    0.15879
 22 O     0.14008    0.11032    0.15879
 23 O     0.00000   -0.03346    0.03786
 24 O     0.00000   -0.00236    0.76494
 25 Mo   -0.00000    0.00136   -3.09066
 26 Mo    0.00000   -0.00331    2.36322
 27 O     2.47618   -0.00081   -0.42938
 28 O    -2.47618   -0.00081   -0.42938
 29 O    -0.00000    0.00950    2.37317
 30 O     0.00000   -0.00717   -3.02147
 31 Mo   -0.00000    0.20831    0.14594
 32 Mo    0.00000   -0.01438   -0.59109
 33 O     2.62780   -0.02120   -0.21600
 34 O    -2.62780   -0.02120   -0.21600
 35 O    -0.00000    0.06651    2.30521
 36 O     0.00000   -0.01944    0.03794
 37 Mo   -0.00000    0.06644   -0.03788
 38 Mo    0.00000   -0.00631   -0.00545
 39 O    -0.00331   -0.00849    0.01844
 40 O     0.00331   -0.00849    0.01844
 41 O     0.00000   -0.00111   -0.02758
 42 O     0.00000   -0.00667    0.01422
 43 Mo    0.00000   -0.03097   -0.03656
 44 Mo   -0.00000    0.02515   -0.01655
 45 O    -0.05999   -0.07751    0.07889
 46 O     0.05999   -0.07751    0.07889
 47 O     0.00000   -0.02387    0.04717
 48 O    -0.00000    0.00293    0.76401
 49 Mo    0.00000   -0.00047   -3.08245
 50 Mo   -0.00000    0.00318    2.36462
 51 O     2.46544    0.00009   -0.43082
 52 O    -2.46544    0.00009   -0.43082
 53 O     0.00000   -0.00349    2.37327
 54 O    -0.00000    0.00588   -3.02375
 55 Mo   -0.00000    0.00184    0.38588
 56 Mo   -0.00000    0.01072   -0.60163
 57 O     2.61083    0.00316   -0.24366
 58 O    -2.61083    0.00316   -0.24366
 59 O     0.00000   -0.06171    2.31811
 60 O     0.00000   -0.00627    0.02917
 61 Mo    0.00000   -0.01634    0.00752
 62 Mo    0.00000   -0.03076   -0.00879
 63 O     0.00368   -0.01613    0.00088
 64 O    -0.00368   -0.01613    0.00088
 65 O    -0.00000    0.01993   -0.04922
 66 O    -0.00000    0.00784    0.03332
 67 Mo   -0.00000    0.01833   -0.06031
 68 Mo    0.00000   -0.05270    0.05861
 69 O     0.00655    0.00002    0.02654
 70 O    -0.00655    0.00002    0.02654
 71 O     0.00000   -0.01634    0.02663
 72 N    -0.00000    0.04063   -0.23230
 73 N     0.00000   -0.07368   -0.12219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.532913   24.989062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.791403   26.064383    ( 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  12:48:44  -3.47   +inf  -629.758628    3      1      
iter:   2  12:51:13  -3.89  -3.29  -629.863168    3      1      
iter:   3  12:53:43  -4.22  -2.63  -629.756525    3      1      
iter:   4  12:56:11  -4.72  -3.50  -629.757001    3      1      
iter:   5  12:58:40  -5.21  -4.20  -629.757265    3      1      
iter:   6  13:01:10  -5.11  -4.09  -629.756909    3      1      
iter:   7  13:03:39  -5.59  -4.20  -629.757060    2      1      
iter:   8  13:06:08  -5.81  -4.21  -629.756581    2      1      
iter:   9  13:08:36  -6.04  -4.61  -629.756649    2      1      
iter:  10  13:11:04  -6.63  -4.64  -629.756695    2      1      
iter:  11  13:13:34  -6.62  -4.67  -629.756380    2      1      
iter:  12  13:16:02  -6.90  -4.36  -629.756682    2      1      
iter:  13  13:18:32  -7.07  -4.88  -629.756669    2      1      
iter:  14  13:21:02  -7.42  -5.01  -629.756702    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242916, -43.874027, 0.154576) |e|*Ang

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

Kinetic:       +211.465211
Potential:     -418.858464
External:        +0.000000
XC:            -434.162196
Entropy (-ST):   -1.299157
Local:          +12.448325
--------------------------
Free energy:   -630.406280
Extrapolated:  -629.756702

Fermi level: -4.71170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63202    0.06905
  0   316     -4.58321    0.04816
  0   317     -4.50642    0.02528
  0   318     -4.46444    0.01729

  1   315     -4.81448    0.32733
  1   316     -4.80543    0.31936
  1   317     -4.75951    0.27436
  1   318     -4.72247    0.23419



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76677
  1 Mo    0.00000   -0.00755   -3.09072
  2 Mo    0.00000   -0.00014    2.37014
  3 O     2.47690    0.00109   -0.42945
  4 O    -2.47690    0.00109   -0.42945
  5 O    -0.00000    0.00362    2.38215
  6 O     0.00000   -0.00079   -3.05609
  7 Mo    0.00000   -0.19281    0.14573
  8 Mo   -0.00000    0.00070   -0.73498
  9 O     2.62777    0.02527   -0.21513
 10 O    -2.62777    0.02527   -0.21513
 11 O    -0.00000    0.00697    2.34213
 12 O    -0.00000    0.01515    0.02335
 13 Mo    0.00000   -0.06729   -0.04348
 14 Mo   -0.00000    0.02354   -0.00819
 15 O     0.00951    0.00704    0.02488
 16 O    -0.00951    0.00704    0.02488
 17 O     0.00000   -0.01156    0.37037
 18 O    -0.00000    0.00229    0.01536
 19 Mo   -0.00000    0.01029   -0.00149
 20 Mo   -0.00000    0.10036   -0.44658
 21 O    -0.14152    0.11285    0.16273
 22 O     0.14152    0.11285    0.16273
 23 O     0.00000   -0.03296    0.04013
 24 O     0.00000   -0.00237    0.76459
 25 Mo   -0.00000    0.00137   -3.09127
 26 Mo    0.00000   -0.00329    2.36262
 27 O     2.47582   -0.00082   -0.42965
 28 O    -2.47582   -0.00082   -0.42965
 29 O    -0.00000    0.00949    2.37312
 30 O     0.00000   -0.00705   -3.02159
 31 Mo   -0.00000    0.20845    0.14539
 32 Mo    0.00000   -0.01433   -0.59169
 33 O     2.62775   -0.02117   -0.21605
 34 O    -2.62775   -0.02117   -0.21605
 35 O    -0.00000    0.06659    2.30505
 36 O     0.00000   -0.01958    0.03823
 37 Mo   -0.00000    0.06761   -0.03878
 38 Mo    0.00000   -0.00667   -0.00597
 39 O    -0.00333   -0.00881    0.01859
 40 O     0.00333   -0.00881    0.01859
 41 O     0.00000   -0.00128   -0.02880
 42 O     0.00000   -0.00718    0.01525
 43 Mo    0.00000   -0.03114   -0.03687
 44 Mo   -0.00000    0.02593   -0.01599
 45 O    -0.06194   -0.07985    0.08349
 46 O     0.06194   -0.07985    0.08349
 47 O     0.00000   -0.02520    0.04925
 48 O    -0.00000    0.00294    0.76367
 49 Mo    0.00000   -0.00048   -3.08304
 50 Mo   -0.00000    0.00316    2.36400
 51 O     2.46508    0.00010   -0.43107
 52 O    -2.46508    0.00010   -0.43107
 53 O     0.00000   -0.00349    2.37319
 54 O    -0.00000    0.00575   -3.02388
 55 Mo   -0.00000    0.00183    0.38529
 56 Mo   -0.00000    0.01066   -0.60214
 57 O     2.61080    0.00315   -0.24370
 58 O    -2.61080    0.00315   -0.24370
 59 O     0.00000   -0.06177    2.31799
 60 O     0.00000   -0.00616    0.02946
 61 Mo    0.00000   -0.01637    0.00757
 62 Mo    0.00000   -0.03035   -0.00921
 63 O     0.00425   -0.01610    0.00102
 64 O    -0.00425   -0.01610    0.00102
 65 O    -0.00000    0.02030   -0.05033
 66 O    -0.00000    0.00838    0.03405
 67 Mo   -0.00000    0.01849   -0.06203
 68 Mo    0.00000   -0.05309    0.06047
 69 O     0.00697   -0.00025    0.02775
 70 O    -0.00697   -0.00025    0.02775
 71 O     0.00000   -0.01561    0.02838
 72 N     0.00000   -0.08043   -0.47687
 73 N     0.00000   -0.05612    0.17735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.537521   24.994961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.801379   26.068172    ( 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  13:36:59  -3.45   +inf  -629.756929    2      1      
iter:   2  13:39:27  -3.57  -3.09  -630.051302    3      1      
iter:   3  13:41:56  -3.87  -2.40  -629.754180    3      1      
iter:   4  13:44:25  -4.58  -3.85  -629.754024    3      1      
iter:   5  13:46:55  -4.92  -4.15  -629.753588    2      1      
iter:   6  13:49:25  -5.06  -4.30  -629.753733    2      1      
iter:   7  13:51:53  -5.61  -4.36  -629.753837    2      1      
iter:   8  13:54:21  -5.81  -4.46  -629.753657    2      1      
iter:   9  13:56:50  -6.03  -4.65  -629.754045    2      1      
iter:  10  13:59:19  -6.28  -4.41  -629.753508    2      1      
iter:  11  14:01:48  -6.86  -4.43  -629.753658    2      1      
iter:  12  14:04:19  -7.06  -4.89  -629.753656    2      1      
iter:  13  14:06:49  -7.10  -4.84  -629.753764    2      1      
iter:  14  14:09:17  -7.38  -4.86  -629.753790    2      1      
iter:  15  14:11:46  -7.55  -4.91  -629.753708    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242913, -43.872858, 0.156255) |e|*Ang

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

Kinetic:       +211.586165
Potential:     -418.957913
External:        +0.000000
XC:            -434.181316
Entropy (-ST):   -1.299207
Local:          +12.448959
--------------------------
Free energy:   -630.403312
Extrapolated:  -629.753708

Fermi level: -4.70983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63002    0.06898
  0   316     -4.58161    0.04826
  0   317     -4.50467    0.02531
  0   318     -4.46242    0.01726

  1   315     -4.81267    0.32737
  1   316     -4.80338    0.31919
  1   317     -4.75768    0.27439
  1   318     -4.72079    0.23438



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76667
  1 Mo    0.00000   -0.00757   -3.09005
  2 Mo    0.00000   -0.00014    2.37133
  3 O     2.47765    0.00108   -0.42905
  4 O    -2.47765    0.00108   -0.42905
  5 O    -0.00000    0.00362    2.38263
  6 O     0.00000   -0.00080   -3.05485
  7 Mo    0.00000   -0.19282    0.14680
  8 Mo   -0.00000    0.00069   -0.73458
  9 O     2.62778    0.02528   -0.21498
 10 O    -2.62778    0.02528   -0.21498
 11 O    -0.00000    0.00697    2.34213
 12 O    -0.00000    0.01516    0.02372
 13 Mo    0.00000   -0.06829   -0.04425
 14 Mo   -0.00000    0.02358   -0.00882
 15 O     0.00943    0.00709    0.02494
 16 O    -0.00943    0.00709    0.02494
 17 O     0.00000   -0.01218    0.37695
 18 O    -0.00000    0.00226    0.01483
 19 Mo   -0.00000    0.00969   -0.00210
 20 Mo   -0.00000    0.10274   -0.46367
 21 O    -0.14382    0.11470    0.16404
 22 O     0.14382    0.11470    0.16404
 23 O     0.00000   -0.03270    0.04141
 24 O     0.00000   -0.00236    0.76449
 25 Mo   -0.00000    0.00139   -3.09058
 26 Mo    0.00000   -0.00329    2.36379
 27 O     2.47657   -0.00080   -0.42925
 28 O    -2.47657   -0.00080   -0.42925
 29 O    -0.00000    0.00949    2.37356
 30 O     0.00000   -0.00711   -3.02040
 31 Mo   -0.00000    0.20844    0.14647
 32 Mo    0.00000   -0.01434   -0.59130
 33 O     2.62776   -0.02118   -0.21589
 34 O    -2.62776   -0.02118   -0.21589
 35 O    -0.00000    0.06654    2.30505
 36 O     0.00000   -0.01993    0.03844
 37 Mo   -0.00000    0.06866   -0.03954
 38 Mo    0.00000   -0.00660   -0.00632
 39 O    -0.00342   -0.00882    0.01862
 40 O     0.00342   -0.00882    0.01862
 41 O     0.00000   -0.00155   -0.02880
 42 O     0.00000   -0.00707    0.01563
 43 Mo    0.00000   -0.03069   -0.03730
 44 Mo   -0.00000    0.02624   -0.01685
 45 O    -0.06414   -0.08175    0.08475
 46 O     0.06414   -0.08175    0.08475
 47 O     0.00000   -0.02499    0.04993
 48 O    -0.00000    0.00292    0.76356
 49 Mo    0.00000   -0.00049   -3.08237
 50 Mo   -0.00000    0.00316    2.36518
 51 O     2.46582    0.00009   -0.43068
 52 O    -2.46582    0.00009   -0.43068
 53 O     0.00000   -0.00350    2.37361
 54 O    -0.00000    0.00582   -3.02268
 55 Mo   -0.00000    0.00184    0.38637
 56 Mo   -0.00000    0.01068   -0.60175
 57 O     2.61074    0.00315   -0.24356
 58 O    -2.61074    0.00315   -0.24356
 59 O     0.00000   -0.06174    2.31797
 60 O     0.00000   -0.00588    0.02954
 61 Mo    0.00000   -0.01648    0.00760
 62 Mo    0.00000   -0.03043   -0.00954
 63 O     0.00395   -0.01611    0.00086
 64 O    -0.00395   -0.01611    0.00086
 65 O    -0.00000    0.02073   -0.05012
 66 O    -0.00000    0.00829    0.03457
 67 Mo   -0.00000    0.01888   -0.06331
 68 Mo    0.00000   -0.05369    0.05872
 69 O     0.00709   -0.00031    0.02709
 70 O    -0.00709   -0.00031    0.02709
 71 O     0.00000   -0.01610    0.02844
 72 N     0.00000   -0.10835   -0.59331
 73 N    -0.00000    0.00471    0.23281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.541866   25.002113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.812098   26.072981    ( 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  14:29:26  -3.37   +inf  -629.752468    2      1      
iter:   2  14:31:43  -4.13  -3.56  -629.751777    3      1      
iter:   3  14:34:03  -4.53  -3.14  -629.754589    2      1      
iter:   4  14:36:23  -5.00  -3.44  -629.750224    3      1      
iter:   5  14:38:41  -4.92  -4.10  -629.750476    2      1      
iter:   6  14:41:00  -5.53  -4.50  -629.750463    2      1      
iter:   7  14:43:19  -5.84  -4.55  -629.750276    2      1      
iter:   8  14:45:44  -5.88  -4.66  -629.750399    2      1      
iter:   9  14:48:08  -6.33  -4.50  -629.750215    2      1      
iter:  10  14:50:35  -6.80  -4.70  -629.750716    2      1      
iter:  11  14:53:04  -7.05  -4.31  -629.750187    2      1      
iter:  12  14:55:30  -7.50  -4.65  -629.750283    2      1      

Converged after 12 iterations.

Dipole moment: (-59.242875, -43.871501, 0.158487) |e|*Ang

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

Kinetic:       +211.698969
Potential:     -419.052871
External:        +0.000000
XC:            -434.198392
Entropy (-ST):   -1.299176
Local:          +12.451599
--------------------------
Free energy:   -630.399871
Extrapolated:  -629.750283

Fermi level: -4.70766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62792    0.06902
  0   316     -4.57946    0.04827
  0   317     -4.50253    0.02532
  0   318     -4.46049    0.01730

  1   315     -4.81062    0.32748
  1   316     -4.80110    0.31910
  1   317     -4.75552    0.27441
  1   318     -4.71856    0.23432



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76641
  1 Mo    0.00000   -0.00760   -3.09024
  2 Mo    0.00000   -0.00015    2.37104
  3 O     2.47751    0.00107   -0.42918
  4 O    -2.47751    0.00107   -0.42918
  5 O    -0.00000    0.00361    2.38285
  6 O     0.00000   -0.00081   -3.05582
  7 Mo    0.00000   -0.19272    0.14647
  8 Mo   -0.00000    0.00067   -0.73474
  9 O     2.62807    0.02536   -0.21475
 10 O    -2.62807    0.02536   -0.21475
 11 O    -0.00000    0.00694    2.34243
 12 O    -0.00000    0.01517    0.02435
 13 Mo    0.00000   -0.06975   -0.04466
 14 Mo   -0.00000    0.02362   -0.00859
 15 O     0.00938    0.00714    0.02541
 16 O    -0.00938    0.00714    0.02541
 17 O     0.00000   -0.01237    0.38388
 18 O    -0.00000    0.00230    0.01479
 19 Mo   -0.00000    0.01098   -0.00050
 20 Mo   -0.00000    0.10077   -0.48092
 21 O    -0.14687    0.11706    0.16794
 22 O     0.14687    0.11706    0.16794
 23 O     0.00000   -0.03343    0.04122
 24 O     0.00000   -0.00232    0.76421
 25 Mo   -0.00000    0.00142   -3.09080
 26 Mo    0.00000   -0.00329    2.36347
 27 O     2.47644   -0.00080   -0.42938
 28 O    -2.47644   -0.00080   -0.42938
 29 O    -0.00000    0.00948    2.37356
 30 O     0.00000   -0.00712   -3.02141
 31 Mo   -0.00000    0.20832    0.14614
 32 Mo    0.00000   -0.01442   -0.59140
 33 O     2.62806   -0.02128   -0.21565
 34 O    -2.62806   -0.02128   -0.21565
 35 O    -0.00000    0.06652    2.30547
 36 O     0.00000   -0.02021    0.03916
 37 Mo   -0.00000    0.07015   -0.03999
 38 Mo    0.00000   -0.00636   -0.00613
 39 O    -0.00345   -0.00887    0.01913
 40 O     0.00345   -0.00887    0.01913
 41 O     0.00000   -0.00184   -0.02844
 42 O     0.00000   -0.00724    0.01578
 43 Mo    0.00000   -0.03181   -0.03745
 44 Mo   -0.00000    0.02751   -0.02033
 45 O    -0.06629   -0.08405    0.08686
 46 O     0.06629   -0.08405    0.08686
 47 O     0.00000   -0.02519    0.05034
 48 O    -0.00000    0.00288    0.76330
 49 Mo    0.00000   -0.00048   -3.08261
 50 Mo   -0.00000    0.00317    2.36487
 51 O     2.46569    0.00010   -0.43083
 52 O    -2.46569    0.00010   -0.43083
 53 O     0.00000   -0.00348    2.37365
 54 O    -0.00000    0.00585   -3.02368
 55 Mo   -0.00000    0.00186    0.38615
 56 Mo   -0.00000    0.01079   -0.60181
 57 O     2.61108    0.00317   -0.24328
 58 O    -2.61108    0.00317   -0.24328
 59 O     0.00000   -0.06170    2.31835
 60 O     0.00000   -0.00563    0.03021
 61 Mo    0.00000   -0.01650    0.00811
 62 Mo    0.00000   -0.03071   -0.00935
 63 O     0.00364   -0.01612    0.00113
 64 O    -0.00364   -0.01612    0.00113
 65 O    -0.00000    0.02085   -0.05057
 66 O    -0.00000    0.00842    0.03454
 67 Mo   -0.00000    0.01881   -0.06400
 68 Mo    0.00000   -0.05275    0.06008
 69 O     0.00692   -0.00021    0.02766
 70 O    -0.00692   -0.00021    0.02766
 71 O     0.00000   -0.01553    0.02914
 72 N     0.00000   -0.14768   -0.67004
 73 N     0.00000   -0.02544    0.29645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.545867   25.008452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823607   26.077550    ( 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  15:14:41  -3.35   +inf  -629.762419    3      1      
iter:   2  15:17:15  -3.59  -3.10  -629.968196    3      1      
iter:   3  15:19:51  -3.86  -2.40  -629.749199    3      1      
iter:   4  15:22:26  -4.38  -3.48  -629.747806    3      1      
iter:   5  15:24:59  -4.82  -4.07  -629.746870    3      1      
iter:   6  15:27:30  -5.02  -4.20  -629.746829    3      1      
iter:   7  15:29:59  -5.59  -4.31  -629.746885    2      1      
iter:   8  15:32:29  -5.73  -4.33  -629.747306    2      1      
iter:   9  15:34:59  -6.00  -4.56  -629.747038    2      1      
iter:  10  15:37:29  -6.18  -4.44  -629.747181    2      1      
iter:  11  15:39:59  -6.59  -4.42  -629.747321    2      1      
iter:  12  15:42:29  -6.92  -4.54  -629.747114    2      1      
iter:  13  15:44:59  -6.97  -4.98  -629.747064    2      1      
iter:  14  15:47:30  -7.38  -5.02  -629.747109    2      1      
iter:  15  15:50:00  -7.52  -5.21  -629.747162    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242858, -43.869906, 0.160014) |e|*Ang

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

Kinetic:       +211.664721
Potential:     -419.026429
External:        +0.000000
XC:            -434.186987
Entropy (-ST):   -1.298950
Local:          +12.451007
--------------------------
Free energy:   -630.396637
Extrapolated:  -629.747162

Fermi level: -4.70632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62667    0.06906
  0   316     -4.57790    0.04818
  0   317     -4.50117    0.02531
  0   318     -4.45895    0.01727

  1   315     -4.80909    0.32732
  1   316     -4.79995    0.31927
  1   317     -4.75433    0.27457
  1   318     -4.71704    0.23412



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76682
  1 Mo    0.00000   -0.00761   -3.09009
  2 Mo    0.00000   -0.00014    2.37104
  3 O     2.47705    0.00107   -0.42914
  4 O    -2.47705    0.00107   -0.42914
  5 O    -0.00000    0.00361    2.38276
  6 O     0.00000   -0.00080   -3.05584
  7 Mo    0.00000   -0.19279    0.14614
  8 Mo   -0.00000    0.00069   -0.73492
  9 O     2.62798    0.02533   -0.21490
 10 O    -2.62798    0.02533   -0.21490
 11 O    -0.00000    0.00696    2.34222
 12 O    -0.00000    0.01513    0.02447
 13 Mo    0.00000   -0.07080   -0.04566
 14 Mo   -0.00000    0.02361   -0.00903
 15 O     0.00950    0.00731    0.02575
 16 O    -0.00950    0.00731    0.02575
 17 O     0.00000   -0.01225    0.38965
 18 O    -0.00000    0.00223    0.01436
 19 Mo   -0.00000    0.01007   -0.00226
 20 Mo   -0.00000    0.10267   -0.49770
 21 O    -0.14779    0.11880    0.16741
 22 O     0.14779    0.11880    0.16741
 23 O     0.00000   -0.03266    0.04140
 24 O     0.00000   -0.00234    0.76460
 25 Mo   -0.00000    0.00142   -3.09063
 26 Mo    0.00000   -0.00329    2.36352
 27 O     2.47597   -0.00079   -0.42934
 28 O    -2.47597   -0.00079   -0.42934
 29 O    -0.00000    0.00945    2.37350
 30 O     0.00000   -0.00707   -3.02139
 31 Mo   -0.00000    0.20841    0.14582
 32 Mo    0.00000   -0.01439   -0.59159
 33 O     2.62795   -0.02123   -0.21581
 34 O    -2.62795   -0.02123   -0.21581
 35 O    -0.00000    0.06651    2.30495
 36 O     0.00000   -0.02054    0.03906
 37 Mo   -0.00000    0.07134   -0.04133
 38 Mo    0.00000   -0.00642   -0.00702
 39 O    -0.00335   -0.00905    0.01944
 40 O     0.00335   -0.00905    0.01944
 41 O     0.00000   -0.00214   -0.02971
 42 O     0.00000   -0.00750    0.01643
 43 Mo    0.00000   -0.03100   -0.03804
 44 Mo   -0.00000    0.02727   -0.01817
 45 O    -0.06741   -0.08592    0.08764
 46 O     0.06741   -0.08592    0.08764
 47 O     0.00000   -0.02577    0.05004
 48 O    -0.00000    0.00291    0.76368
 49 Mo    0.00000   -0.00048   -3.08241
 50 Mo   -0.00000    0.00315    2.36492
 51 O     2.46522    0.00009   -0.43078
 52 O    -2.46522    0.00009   -0.43078
 53 O     0.00000   -0.00345    2.37359
 54 O    -0.00000    0.00577   -3.02368
 55 Mo   -0.00000    0.00183    0.38582
 56 Mo   -0.00000    0.01076   -0.60201
 57 O     2.61090    0.00315   -0.24346
 58 O    -2.61090    0.00315   -0.24346
 59 O     0.00000   -0.06171    2.31786
 60 O     0.00000   -0.00526    0.03019
 61 Mo    0.00000   -0.01660    0.00769
 62 Mo    0.00000   -0.03064   -0.01020
 63 O     0.00393   -0.01612    0.00146
 64 O    -0.00393   -0.01612    0.00146
 65 O    -0.00000    0.02128   -0.05124
 66 O    -0.00000    0.00873    0.03529
 67 Mo   -0.00000    0.01917   -0.06563
 68 Mo    0.00000   -0.05417    0.05818
 69 O     0.00787   -0.00032    0.02623
 70 O    -0.00787   -0.00032    0.02623
 71 O     0.00000   -0.01567    0.02803
 72 N     0.00000   -0.11958   -0.64250
 73 N     0.00000   -0.01773    0.31099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.550299   25.013990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.834310   26.081340    ( 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  16:05:19  -3.43   +inf  -629.744238    3      1      
iter:   2  16:07:48  -3.86  -3.29  -629.866664    3      1      
iter:   3  16:10:18  -4.18  -2.60  -629.744905    3      1      
iter:   4  16:12:49  -4.76  -4.16  -629.744537    2      1      
iter:   5  16:15:18  -4.94  -3.96  -629.744228    3      1      
iter:   6  16:17:47  -5.34  -4.00  -629.744597    2      1      
iter:   7  16:20:17  -5.85  -4.58  -629.744464    2      1      
iter:   8  16:22:46  -5.94  -4.52  -629.744716    2      1      
iter:   9  16:25:17  -6.31  -4.63  -629.744571    2      1      
iter:  10  16:27:48  -6.65  -4.74  -629.744730    2      1      
iter:  11  16:30:17  -6.82  -4.74  -629.744525    2      1      
iter:  12  16:32:48  -7.36  -4.78  -629.744737    2      1      
iter:  13  16:35:19  -7.26  -4.65  -629.744595    2      1      
iter:  14  16:37:49  -7.54  -5.15  -629.744540    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242855, -43.868228, 0.160925) |e|*Ang

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

Kinetic:       +211.663473
Potential:     -419.025926
External:        +0.000000
XC:            -434.184033
Entropy (-ST):   -1.299132
Local:          +12.451513
--------------------------
Free energy:   -630.394106
Extrapolated:  -629.744540

Fermi level: -4.70522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62542    0.06899
  0   316     -4.57717    0.04832
  0   317     -4.50017    0.02533
  0   318     -4.45794    0.01729

  1   315     -4.80820    0.32749
  1   316     -4.79856    0.31900
  1   317     -4.75315    0.27448
  1   318     -4.71617    0.23437



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76652
  1 Mo    0.00000   -0.00762   -3.08994
  2 Mo    0.00000   -0.00014    2.37140
  3 O     2.47789    0.00109   -0.42903
  4 O    -2.47789    0.00109   -0.42903
  5 O    -0.00000    0.00362    2.38330
  6 O     0.00000   -0.00079   -3.05490
  7 Mo    0.00000   -0.19279    0.14703
  8 Mo   -0.00000    0.00068   -0.73491
  9 O     2.62804    0.02534   -0.21488
 10 O    -2.62804    0.02534   -0.21488
 11 O    -0.00000    0.00696    2.34237
 12 O    -0.00000    0.01515    0.02486
 13 Mo    0.00000   -0.07180   -0.04575
 14 Mo   -0.00000    0.02361   -0.00903
 15 O     0.00918    0.00727    0.02558
 16 O    -0.00918    0.00727    0.02558
 17 O     0.00000   -0.01252    0.39516
 18 O    -0.00000    0.00221    0.01435
 19 Mo   -0.00000    0.01114   -0.00107
 20 Mo   -0.00000    0.10348   -0.50998
 21 O    -0.14976    0.12008    0.17051
 22 O     0.14976    0.12008    0.17051
 23 O     0.00000   -0.03260    0.04161
 24 O     0.00000   -0.00234    0.76428
 25 Mo   -0.00000    0.00144   -3.09046
 26 Mo    0.00000   -0.00331    2.36391
 27 O     2.47680   -0.00082   -0.42923
 28 O    -2.47680   -0.00082   -0.42923
 29 O    -0.00000    0.00946    2.37400
 30 O     0.00000   -0.00715   -3.02044
 31 Mo   -0.00000    0.20842    0.14671
 32 Mo    0.00000   -0.01446   -0.59155
 33 O     2.62801   -0.02125   -0.21578
 34 O    -2.62801   -0.02125   -0.21578
 35 O    -0.00000    0.06652    2.30525
 36 O     0.00000   -0.02074    0.03925
 37 Mo   -0.00000    0.07238   -0.04146
 38 Mo    0.00000   -0.00638   -0.00681
 39 O    -0.00366   -0.00902    0.01925
 40 O     0.00366   -0.00902    0.01925
 41 O     0.00000   -0.00216   -0.02905
 42 O     0.00000   -0.00782    0.01636
 43 Mo    0.00000   -0.03200   -0.03717
 44 Mo   -0.00000    0.02760   -0.01922
 45 O    -0.06907   -0.08714    0.09038
 46 O     0.06907   -0.08714    0.09038
 47 O     0.00000   -0.02614    0.05124
 48 O    -0.00000    0.00291    0.76335
 49 Mo    0.00000   -0.00048   -3.08228
 50 Mo   -0.00000    0.00317    2.36530
 51 O     2.46608    0.00010   -0.43066
 52 O    -2.46608    0.00010   -0.43066
 53 O     0.00000   -0.00346    2.37408
 54 O    -0.00000    0.00586   -3.02275
 55 Mo   -0.00000    0.00183    0.38674
 56 Mo   -0.00000    0.01082   -0.60200
 57 O     2.61098    0.00315   -0.24341
 58 O    -2.61098    0.00315   -0.24341
 59 O     0.00000   -0.06172    2.31817
 60 O     0.00000   -0.00508    0.03029
 61 Mo    0.00000   -0.01665    0.00836
 62 Mo    0.00000   -0.03066   -0.00998
 63 O     0.00326   -0.01610    0.00097
 64 O    -0.00326   -0.01610    0.00097
 65 O    -0.00000    0.02138   -0.05061
 66 O    -0.00000    0.00904    0.03524
 67 Mo   -0.00000    0.01942   -0.06497
 68 Mo    0.00000   -0.05432    0.05785
 69 O     0.00689   -0.00037    0.02731
 70 O    -0.00689   -0.00037    0.02731
 71 O     0.00000   -0.01557    0.02894
 72 N     0.00000   -0.13755   -0.63710
 73 N    -0.00000    0.04427    0.34978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.554821   25.019473    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.845370   26.085239    ( 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  16:53:38  -3.40   +inf  -629.769771    3      1      
iter:   2  16:56:08  -3.36  -2.97  -630.214625    3      1      
iter:   3  16:58:39  -3.66  -2.24  -629.743903    3      1      
iter:   4  17:01:10  -4.28  -3.64  -629.743724    3      1      
iter:   5  17:03:40  -4.82  -3.92  -629.742738    3      1      
iter:   6  17:06:09  -4.98  -4.33  -629.742194    3      1      
iter:   7  17:08:39  -5.38  -4.20  -629.742510    2      1      
iter:   8  17:11:09  -5.69  -4.50  -629.742455    2      1      
iter:   9  17:13:39  -5.80  -4.44  -629.743142    2      1      
iter:  10  17:16:09  -6.28  -4.24  -629.742581    2      1      
iter:  11  17:18:39  -6.44  -4.70  -629.742796    2      1      
iter:  12  17:21:09  -6.95  -4.46  -629.742654    2      1      
iter:  13  17:23:40  -7.01  -4.82  -629.742625    2      1      
iter:  14  17:26:11  -7.15  -4.99  -629.742593    2      1      
iter:  15  17:28:43  -7.43  -5.16  -629.742514    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242848, -43.866293, 0.161716) |e|*Ang

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

Kinetic:       +211.623609
Potential:     -418.995132
External:        +0.000000
XC:            -434.172698
Entropy (-ST):   -1.299127
Local:          +12.451270
--------------------------
Free energy:   -630.392078
Extrapolated:  -629.742514

Fermi level: -4.70429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62449    0.06899
  0   316     -4.57635    0.04837
  0   317     -4.49928    0.02534
  0   318     -4.45705    0.01729

  1   315     -4.80734    0.32756
  1   316     -4.79755    0.31893
  1   317     -4.75221    0.27447
  1   318     -4.71535    0.23450



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76616
  1 Mo    0.00000   -0.00765   -3.08952
  2 Mo    0.00000   -0.00014    2.37187
  3 O     2.47833    0.00105   -0.42877
  4 O    -2.47833    0.00105   -0.42877
  5 O    -0.00000    0.00361    2.38372
  6 O     0.00000   -0.00080   -3.05503
  7 Mo    0.00000   -0.19281    0.14715
  8 Mo   -0.00000    0.00067   -0.73403
  9 O     2.62815    0.02534   -0.21432
 10 O    -2.62815    0.02534   -0.21432
 11 O    -0.00000    0.00696    2.34242
 12 O    -0.00000    0.01514    0.02535
 13 Mo    0.00000   -0.07286   -0.04613
 14 Mo   -0.00000    0.02365   -0.00862
 15 O     0.00931    0.00740    0.02618
 16 O    -0.00931    0.00740    0.02618
 17 O     0.00000   -0.01269    0.40002
 18 O    -0.00000    0.00221    0.01400
 19 Mo   -0.00000    0.01088   -0.00010
 20 Mo   -0.00000    0.10425   -0.52238
 21 O    -0.15163    0.12162    0.17278
 22 O     0.15163    0.12162    0.17278
 23 O     0.00000   -0.03269    0.04192
 24 O     0.00000   -0.00231    0.76391
 25 Mo   -0.00000    0.00147   -3.09006
 26 Mo    0.00000   -0.00325    2.36435
 27 O     2.47725   -0.00077   -0.42897
 28 O    -2.47725   -0.00077   -0.42897
 29 O    -0.00000    0.00946    2.37430
 30 O     0.00000   -0.00712   -3.02057
 31 Mo   -0.00000    0.20842    0.14683
 32 Mo    0.00000   -0.01445   -0.59075
 33 O     2.62811   -0.02125   -0.21522
 34 O    -2.62811   -0.02125   -0.21522
 35 O    -0.00000    0.06649    2.30515
 36 O     0.00000   -0.02096    0.03965
 37 Mo   -0.00000    0.07348   -0.04191
 38 Mo    0.00000   -0.00638   -0.00643
 39 O    -0.00355   -0.00914    0.01985
 40 O     0.00355   -0.00914    0.01985
 41 O     0.00000   -0.00234   -0.02954
 42 O     0.00000   -0.00776    0.01696
 43 Mo    0.00000   -0.03170   -0.03658
 44 Mo   -0.00000    0.02794   -0.01959
 45 O    -0.07054   -0.08858    0.09214
 46 O     0.07054   -0.08858    0.09214
 47 O     0.00000   -0.02547    0.05126
 48 O    -0.00000    0.00287    0.76299
 49 Mo    0.00000   -0.00048   -3.08187
 50 Mo   -0.00000    0.00311    2.36574
 51 O     2.46647    0.00010   -0.43040
 52 O    -2.46647    0.00010   -0.43040
 53 O     0.00000   -0.00346    2.37441
 54 O    -0.00000    0.00583   -3.02287
 55 Mo   -0.00000    0.00184    0.38680
 56 Mo   -0.00000    0.01084   -0.60114
 57 O     2.61106    0.00315   -0.24287
 58 O    -2.61106    0.00315   -0.24287
 59 O     0.00000   -0.06169    2.31807
 60 O     0.00000   -0.00488    0.03072
 61 Mo    0.00000   -0.01674    0.00850
 62 Mo    0.00000   -0.03068   -0.00968
 63 O     0.00358   -0.01611    0.00150
 64 O    -0.00358   -0.01611    0.00150
 65 O    -0.00000    0.02159   -0.05130
 66 O    -0.00000    0.00898    0.03591
 67 Mo   -0.00000    0.01964   -0.06477
 68 Mo    0.00000   -0.05455    0.05810
 69 O     0.00735   -0.00042    0.02755
 70 O    -0.00735   -0.00042    0.02755
 71 O     0.00000   -0.01625    0.02884
 72 N     0.00000   -0.10000   -0.57536
 73 N    -0.00000    0.01622    0.28915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.559454   25.024275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.855974   26.088606    ( 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  17:42:10  -3.44   +inf  -629.800308    3      1      
iter:   2  17:44:35  -3.00  -2.77  -630.977376    3      1      
iter:   3  17:47:00  -3.32  -2.04  -629.744004    3      1      
iter:   4  17:49:25  -3.91  -3.37  -629.742615    3      1      
iter:   5  17:51:51  -4.52  -3.72  -629.741191    3      1      
iter:   6  17:54:15  -4.78  -4.11  -629.740456    2      1      
iter:   7  17:56:40  -5.07  -4.33  -629.740537    3      1      
iter:   8  17:59:05  -5.39  -4.53  -629.740387    2      1      
iter:   9  18:01:29  -5.61  -4.42  -629.741060    2      1      
iter:  10  18:03:53  -5.98  -4.23  -629.740717    2      1      
iter:  11  18:06:17  -6.34  -4.57  -629.740475    2      1      
iter:  12  18:08:41  -6.45  -4.48  -629.740673    2      1      
iter:  13  18:11:04  -6.78  -4.70  -629.740610    2      1      
iter:  14  18:13:28  -6.97  -4.90  -629.740560    2      1      
iter:  15  18:15:52  -7.20  -5.15  -629.740585    2      1      
iter:  16  18:18:17  -7.56  -5.26  -629.740428    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242839, -43.864164, 0.162393) |e|*Ang

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

Kinetic:       +211.581747
Potential:     -418.961280
External:        +0.000000
XC:            -434.161438
Entropy (-ST):   -1.299185
Local:          +12.450135
--------------------------
Free energy:   -630.390021
Extrapolated:  -629.740428

Fermi level: -4.70344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62350    0.06892
  0   316     -4.57570    0.04845
  0   317     -4.49847    0.02535
  0   318     -4.45611    0.01728

  1   315     -4.80654    0.32761
  1   316     -4.79656    0.31881
  1   317     -4.75135    0.27446
  1   318     -4.71459    0.23460



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76600
  1 Mo    0.00000   -0.00764   -3.08912
  2 Mo    0.00000   -0.00014    2.37244
  3 O     2.47866    0.00109   -0.42864
  4 O    -2.47866    0.00109   -0.42864
  5 O    -0.00000    0.00361    2.38406
  6 O     0.00000   -0.00079   -3.05450
  7 Mo    0.00000   -0.19275    0.14756
  8 Mo   -0.00000    0.00066   -0.73371
  9 O     2.62820    0.02538   -0.21424
 10 O    -2.62820    0.02538   -0.21424
 11 O    -0.00000    0.00696    2.34246
 12 O    -0.00000    0.01514    0.02572
 13 Mo    0.00000   -0.07370   -0.04663
 14 Mo   -0.00000    0.02366   -0.00856
 15 O     0.00901    0.00744    0.02611
 16 O    -0.00901    0.00744    0.02611
 17 O     0.00000   -0.01301    0.40408
 18 O    -0.00000    0.00218    0.01358
 19 Mo   -0.00000    0.01105   -0.00039
 20 Mo   -0.00000    0.10574   -0.53378
 21 O    -0.15303    0.12285    0.17443
 22 O     0.15303    0.12285    0.17443
 23 O     0.00000   -0.03260    0.04152
 24 O     0.00000   -0.00233    0.76372
 25 Mo   -0.00000    0.00146   -3.08966
 26 Mo    0.00000   -0.00330    2.36494
 27 O     2.47758   -0.00082   -0.42884
 28 O    -2.47758   -0.00082   -0.42884
 29 O    -0.00000    0.00942    2.37462
 30 O     0.00000   -0.00717   -3.02004
 31 Mo   -0.00000    0.20836    0.14725
 32 Mo    0.00000   -0.01453   -0.59046
 33 O     2.62816   -0.02129   -0.21514
 34 O    -2.62816   -0.02129   -0.21514
 35 O    -0.00000    0.06645    2.30513
 36 O     0.00000   -0.02122    0.03993
 37 Mo   -0.00000    0.07434   -0.04242
 38 Mo    0.00000   -0.00642   -0.00629
 39 O    -0.00385   -0.00918    0.01975
 40 O     0.00385   -0.00918    0.01975
 41 O     0.00000   -0.00242   -0.02974
 42 O     0.00000   -0.00803    0.01691
 43 Mo    0.00000   -0.03186   -0.03701
 44 Mo   -0.00000    0.02819   -0.02018
 45 O    -0.07162   -0.08973    0.09336
 46 O     0.07162   -0.08973    0.09336
 47 O     0.00000   -0.02570    0.05144
 48 O    -0.00000    0.00290    0.76281
 49 Mo    0.00000   -0.00048   -3.08147
 50 Mo   -0.00000    0.00316    2.36633
 51 O     2.46686    0.00010   -0.43027
 52 O    -2.46686    0.00010   -0.43027
 53 O     0.00000   -0.00342    2.37473
 54 O    -0.00000    0.00588   -3.02234
 55 Mo   -0.00000    0.00185    0.38720
 56 Mo   -0.00000    0.01092   -0.60083
 57 O     2.61113    0.00315   -0.24280
 58 O    -2.61113    0.00315   -0.24280
 59 O     0.00000   -0.06166    2.31803
 60 O     0.00000   -0.00464    0.03093
 61 Mo    0.00000   -0.01681    0.00864
 62 Mo    0.00000   -0.03063   -0.00955
 63 O     0.00326   -0.01610    0.00130
 64 O    -0.00326   -0.01610    0.00130
 65 O    -0.00000    0.02177   -0.05147
 66 O    -0.00000    0.00926    0.03587
 67 Mo   -0.00000    0.01985   -0.06558
 68 Mo    0.00000   -0.05490    0.05761
 69 O     0.00722   -0.00042    0.02770
 70 O    -0.00722   -0.00042    0.02770
 71 O     0.00000   -0.01620    0.02862
 72 N     0.00000   -0.05798   -0.53023
 73 N     0.00000   -0.00659    0.25933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.564711   25.027731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.865765   26.090934    ( 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  18:29:42  -3.49   +inf  -629.833317    3      1      
iter:   2  18:32:05  -2.79  -2.67  -631.810030    3      1      
iter:   3  18:34:29  -3.13  -1.93  -629.742900    4      1      
iter:   4  18:36:54  -3.76  -3.38  -629.742293    3      1      
iter:   5  18:39:18  -4.37  -3.56  -629.739942    3      1      
iter:   6  18:41:41  -4.68  -3.96  -629.739169    2      1      
iter:   7  18:44:06  -4.95  -4.31  -629.739076    2      1      
iter:   8  18:46:29  -5.33  -4.47  -629.738497    2      1      
iter:   9  18:48:52  -5.52  -4.13  -629.739155    2      1      
iter:  10  18:51:15  -5.89  -4.51  -629.739127    2      1      
iter:  11  18:53:38  -6.13  -4.65  -629.738938    2      1      
iter:  12  18:56:02  -6.30  -4.73  -629.739104    2      1      
iter:  13  18:58:27  -6.72  -4.60  -629.738959    2      1      
iter:  14  19:00:52  -7.00  -5.01  -629.738913    2      1      
iter:  15  19:03:17  -6.97  -4.95  -629.739134    2      1      
iter:  16  19:05:41  -7.39  -4.68  -629.738964    2      1      
iter:  17  19:07:57  -7.66  -5.22  -629.738971    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242843, -43.861886, 0.163474) |e|*Ang

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

Kinetic:       +211.546330
Potential:     -418.931669
External:        +0.000000
XC:            -434.153197
Entropy (-ST):   -1.298891
Local:          +12.449010
--------------------------
Free energy:   -630.388416
Extrapolated:  -629.738971

Fermi level: -4.70304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62342    0.06907
  0   316     -4.57481    0.04826
  0   317     -4.49798    0.02533
  0   318     -4.45582    0.01729

  1   315     -4.80597    0.32745
  1   316     -4.79649    0.31910
  1   317     -4.75112    0.27463
  1   318     -4.71379    0.23414



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76642
  1 Mo    0.00000   -0.00765   -3.09067
  2 Mo    0.00000   -0.00014    2.37064
  3 O     2.47740    0.00110   -0.42925
  4 O    -2.47740    0.00110   -0.42925
  5 O    -0.00000    0.00360    2.38354
  6 O     0.00000   -0.00079   -3.05556
  7 Mo    0.00000   -0.19276    0.14650
  8 Mo   -0.00000    0.00067   -0.73479
  9 O     2.62823    0.02539   -0.21459
 10 O    -2.62823    0.02539   -0.21459
 11 O    -0.00000    0.00696    2.34263
 12 O    -0.00000    0.01514    0.02579
 13 Mo    0.00000   -0.07449   -0.04754
 14 Mo   -0.00000    0.02367   -0.00895
 15 O     0.00924    0.00753    0.02602
 16 O    -0.00924    0.00753    0.02602
 17 O     0.00000   -0.01382    0.40707
 18 O    -0.00000    0.00219    0.01369
 19 Mo   -0.00000    0.01102    0.00002
 20 Mo   -0.00000    0.10864   -0.54158
 21 O    -0.15394    0.12405    0.17572
 22 O     0.15394    0.12405    0.17572
 23 O     0.00000   -0.03258    0.04206
 24 O     0.00000   -0.00233    0.76413
 25 Mo   -0.00000    0.00147   -3.09120
 26 Mo    0.00000   -0.00333    2.36314
 27 O     2.47632   -0.00082   -0.42945
 28 O    -2.47632   -0.00082   -0.42945
 29 O    -0.00000    0.00941    2.37408
 30 O     0.00000   -0.00711   -3.02113
 31 Mo   -0.00000    0.20837    0.14619
 32 Mo    0.00000   -0.01453   -0.59150
 33 O     2.62818   -0.02129   -0.21549
 34 O    -2.62818   -0.02129   -0.21549
 35 O    -0.00000    0.06647    2.30529
 36 O     0.00000   -0.02146    0.04009
 37 Mo   -0.00000    0.07510   -0.04316
 38 Mo    0.00000   -0.00633   -0.00729
 39 O    -0.00363   -0.00927    0.01964
 40 O     0.00363   -0.00927    0.01964
 41 O     0.00000   -0.00237   -0.03049
 42 O     0.00000   -0.00810    0.01740
 43 Mo    0.00000   -0.03195   -0.03689
 44 Mo   -0.00000    0.02850   -0.01899
 45 O    -0.07206   -0.09070    0.09358
 46 O     0.07206   -0.09070    0.09358
 47 O     0.00000   -0.02641    0.05214
 48 O    -0.00000    0.00289    0.76322
 49 Mo    0.00000   -0.00049   -3.08298
 50 Mo   -0.00000    0.00319    2.36453
 51 O     2.46562    0.00010   -0.43088
 52 O    -2.46562    0.00010   -0.43088
 53 O     0.00000   -0.00340    2.37418
 54 O    -0.00000    0.00582   -3.02343
 55 Mo   -0.00000    0.00184    0.38625
 56 Mo   -0.00000    0.01091   -0.60180
 57 O     2.61113    0.00315   -0.24315
 58 O    -2.61113    0.00315   -0.24315
 59 O     0.00000   -0.06168    2.31820
 60 O     0.00000   -0.00447    0.03097
 61 Mo    0.00000   -0.01688    0.00825
 62 Mo    0.00000   -0.03076   -0.01052
 63 O     0.00347   -0.01611    0.00127
 64 O    -0.00347   -0.01611    0.00127
 65 O    -0.00000    0.02198   -0.05210
 66 O    -0.00000    0.00935    0.03628
 67 Mo   -0.00000    0.02003   -0.06596
 68 Mo    0.00000   -0.05506    0.05937
 69 O     0.00746   -0.00038    0.02755
 70 O    -0.00746   -0.00038    0.02755
 71 O     0.00000   -0.01564    0.02905
 72 N     0.00000   -0.05966   -0.52232
 73 N     0.00000   -0.00950    0.20887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.569962   25.027318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.873477   26.091286    ( 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  19:21:40  -3.74   +inf  -629.749926    3      1      
iter:   2  19:24:03  -3.83  -3.19  -629.869415    3      1      
iter:   3  19:26:26  -4.14  -2.50  -629.741924    3      1      
iter:   4  19:28:49  -4.64  -3.42  -629.739351    3      1      
iter:   5  19:31:15  -5.16  -4.15  -629.738582    3      1      
iter:   6  19:33:41  -5.26  -4.20  -629.738531    3      1      
iter:   7  19:36:05  -5.66  -4.29  -629.738382    2      1      
iter:   8  19:38:28  -5.85  -4.19  -629.738725    2      1      
iter:   9  19:40:48  -6.21  -4.72  -629.738631    2      1      
iter:  10  19:43:08  -6.42  -4.54  -629.738795    2      1      
iter:  11  19:45:29  -6.90  -4.69  -629.738824    2      1      
iter:  12  19:47:52  -7.14  -4.73  -629.738619    2      1      
iter:  13  19:50:14  -7.22  -4.78  -629.738757    2      1      
iter:  14  19:52:37  -7.51  -5.04  -629.738684    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242851, -43.858915, 0.162529) |e|*Ang

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

Kinetic:       +211.308184
Potential:     -418.739683
External:        +0.000000
XC:            -434.105578
Entropy (-ST):   -1.299006
Local:          +12.447895
--------------------------
Free energy:   -630.388187
Extrapolated:  -629.738684

Fermi level: -4.70380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62411    0.06904
  0   316     -4.57570    0.04831
  0   317     -4.49877    0.02534
  0   318     -4.45663    0.01730

  1   315     -4.80681    0.32752
  1   316     -4.79715    0.31902
  1   317     -4.75180    0.27455
  1   318     -4.71466    0.23427



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.76636
  1 Mo    0.00000   -0.00767   -3.09035
  2 Mo    0.00000   -0.00013    2.37126
  3 O     2.47767    0.00107   -0.42905
  4 O    -2.47767    0.00107   -0.42905
  5 O    -0.00000    0.00361    2.38359
  6 O     0.00000   -0.00079   -3.05535
  7 Mo    0.00000   -0.19282    0.14694
  8 Mo   -0.00000    0.00066   -0.73502
  9 O     2.62820    0.02535   -0.21474
 10 O    -2.62820    0.02535   -0.21474
 11 O    -0.00000    0.00695    2.34247
 12 O    -0.00000    0.01514    0.02557
 13 Mo    0.00000   -0.07470   -0.04735
 14 Mo   -0.00000    0.02372   -0.00902
 15 O     0.00931    0.00748    0.02618
 16 O    -0.00931    0.00748    0.02618
 17 O     0.00000   -0.01490    0.40737
 18 O    -0.00000    0.00224    0.01405
 19 Mo   -0.00000    0.01133    0.00059
 20 Mo   -0.00000    0.11300   -0.53875
 21 O    -0.15403    0.12394    0.17552
 22 O     0.15403    0.12394    0.17552
 23 O     0.00000   -0.03302    0.04167
 24 O     0.00000   -0.00231    0.76408
 25 Mo   -0.00000    0.00151   -3.09087
 26 Mo    0.00000   -0.00329    2.36377
 27 O     2.47659   -0.00080   -0.42925
 28 O    -2.47659   -0.00080   -0.42925
 29 O    -0.00000    0.00945    2.37416
 30 O     0.00000   -0.00711   -3.02091
 31 Mo   -0.00000    0.20843    0.14663
 32 Mo    0.00000   -0.01451   -0.59185
 33 O     2.62815   -0.02124   -0.21564
 34 O    -2.62815   -0.02124   -0.21564
 35 O    -0.00000    0.06650    2.30524
 36 O     0.00000   -0.02149    0.03987
 37 Mo   -0.00000    0.07503   -0.04245
 38 Mo    0.00000   -0.00634   -0.00715
 39 O    -0.00359   -0.00923    0.01977
 40 O     0.00359   -0.00923    0.01977
 41 O     0.00000   -0.00212   -0.02931
 42 O     0.00000   -0.00798    0.01723
 43 Mo    0.00000   -0.03220   -0.03717
 44 Mo   -0.00000    0.02829   -0.02119
 45 O    -0.07094   -0.09000    0.09078
 46 O     0.07094   -0.09000    0.09078
 47 O     0.00000   -0.02589    0.05170
 48 O    -0.00000    0.00288    0.76318
 49 Mo    0.00000   -0.00050   -3.08268
 50 Mo   -0.00000    0.00315    2.36516
 51 O     2.46586    0.00010   -0.43068
 52 O    -2.46586    0.00010   -0.43068
 53 O     0.00000   -0.00344    2.37423
 54 O    -0.00000    0.00582   -3.02321
 55 Mo   -0.00000    0.00185    0.38671
 56 Mo   -0.00000    0.01089   -0.60205
 57 O     2.61108    0.00314   -0.24327
 58 O    -2.61108    0.00314   -0.24327
 59 O     0.00000   -0.06171    2.31815
 60 O     0.00000   -0.00453    0.03062
 61 Mo    0.00000   -0.01691    0.00855
 62 Mo    0.00000   -0.03079   -0.01047
 63 O     0.00333   -0.01609    0.00137
 64 O    -0.00333   -0.01609    0.00137
 65 O    -0.00000    0.02210   -0.05103
 66 O    -0.00000    0.00924    0.03617
 67 Mo   -0.00000    0.02007   -0.06549
 68 Mo    0.00000   -0.05464    0.05932
 69 O     0.00745   -0.00024    0.02662
 70 O    -0.00745   -0.00024    0.02662
 71 O     0.00000   -0.01605    0.02867
 72 N     0.00000   -0.02016   -0.35721
 73 N     0.00000   -0.06688    0.00447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.575278   25.025322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.879547   26.089626    ( 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  20:12:27  -3.85   +inf  -629.759454    3      1      
iter:   2  20:14:56  -3.53  -3.04  -630.072150    3      1      
iter:   3  20:17:23  -3.83  -2.31  -629.740022    3      1      
iter:   4  20:19:52  -4.43  -3.61  -629.739420    3      1      
iter:   5  20:22:22  -4.98  -4.20  -629.739096    2      1      
iter:   6  20:24:51  -5.27  -4.44  -629.738656    2      1      
iter:   7  20:27:19  -5.53  -4.39  -629.738850    2      1      
iter:   8  20:29:48  -5.96  -4.72  -629.738622    2      1      
iter:   9  20:32:18  -6.12  -4.41  -629.739005    2      1      
iter:  10  20:34:46  -6.57  -4.71  -629.738889    2      1      
iter:  11  20:37:16  -6.73  -4.89  -629.738930    2      1      
iter:  12  20:39:44  -7.03  -4.98  -629.738919    2      1      
iter:  13  20:42:13  -7.26  -5.10  -629.738905    2      1      
iter:  14  20:44:42  -7.43  -5.20  -629.738941    1      1      

Converged after 14 iterations.

Dipole moment: (-59.242832, -43.855864, 0.161966) |e|*Ang

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

Kinetic:       +211.240156
Potential:     -418.685718
External:        +0.000000
XC:            -434.091157
Entropy (-ST):   -1.298830
Local:          +12.447193
--------------------------
Free energy:   -630.388356
Extrapolated:  -629.738941

Fermi level: -4.70458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62503    0.06911
  0   316     -4.57607    0.04815
  0   317     -4.49946    0.02532
  0   318     -4.45729    0.01728

  1   315     -4.80737    0.32734
  1   316     -4.79818    0.31925
  1   317     -4.75265    0.27464
  1   318     -4.71520    0.23401



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76672
  1 Mo    0.00000   -0.00767   -3.09072
  2 Mo    0.00000   -0.00013    2.36999
  3 O     2.47683    0.00108   -0.42952
  4 O    -2.47683    0.00108   -0.42952
  5 O    -0.00000    0.00360    2.38283
  6 O     0.00000   -0.00079   -3.05582
  7 Mo    0.00000   -0.19285    0.14655
  8 Mo   -0.00000    0.00066   -0.73546
  9 O     2.62804    0.02537   -0.21482
 10 O    -2.62804    0.02537   -0.21482
 11 O    -0.00000    0.00695    2.34218
 12 O    -0.00000    0.01517    0.02519
 13 Mo    0.00000   -0.07472   -0.04770
 14 Mo   -0.00000    0.02371   -0.00882
 15 O     0.00940    0.00750    0.02626
 16 O    -0.00940    0.00750    0.02626
 17 O     0.00000   -0.01643    0.40576
 18 O    -0.00000    0.00214    0.01410
 19 Mo   -0.00000    0.01108   -0.00075
 20 Mo   -0.00000    0.12016   -0.53537
 21 O    -0.15314    0.12378    0.17497
 22 O     0.15314    0.12378    0.17497
 23 O     0.00000   -0.03269    0.04063
 24 O     0.00000   -0.00232    0.76444
 25 Mo   -0.00000    0.00151   -3.09124
 26 Mo    0.00000   -0.00331    2.36249
 27 O     2.47575   -0.00081   -0.42972
 28 O    -2.47575   -0.00081   -0.42972
 29 O    -0.00000    0.00944    2.37341
 30 O     0.00000   -0.00709   -3.02142
 31 Mo   -0.00000    0.20844    0.14623
 32 Mo    0.00000   -0.01456   -0.59236
 33 O     2.62800   -0.02125   -0.21568
 34 O    -2.62800   -0.02125   -0.21568
 35 O    -0.00000    0.06650    2.30504
 36 O     0.00000   -0.02160    0.03978
 37 Mo   -0.00000    0.07480   -0.04230
 38 Mo    0.00000   -0.00637   -0.00724
 39 O    -0.00351   -0.00925    0.01977
 40 O     0.00351   -0.00925    0.01977
 41 O     0.00000   -0.00169   -0.03041
 42 O     0.00000   -0.00807    0.01706
 43 Mo    0.00000   -0.03206   -0.03783
 44 Mo   -0.00000    0.02759   -0.02014
 45 O    -0.07014   -0.08931    0.08926
 46 O     0.07014   -0.08931    0.08926
 47 O     0.00000   -0.02683    0.05156
 48 O    -0.00000    0.00289    0.76355
 49 Mo    0.00000   -0.00052   -3.08304
 50 Mo   -0.00000    0.00317    2.36388
 51 O     2.46502    0.00010   -0.43116
 52 O    -2.46502    0.00010   -0.43116
 53 O     0.00000   -0.00341    2.37344
 54 O    -0.00000    0.00580   -3.02371
 55 Mo   -0.00000    0.00186    0.38637
 56 Mo   -0.00000    0.01091   -0.60242
 57 O     2.61094    0.00313   -0.24334
 58 O    -2.61094    0.00313   -0.24334
 59 O     0.00000   -0.06170    2.31791
 60 O     0.00000   -0.00458    0.03030
 61 Mo    0.00000   -0.01697    0.00849
 62 Mo    0.00000   -0.03076   -0.01047
 63 O     0.00349   -0.01608    0.00157
 64 O    -0.00349   -0.01608    0.00157
 65 O    -0.00000    0.02228   -0.05130
 66 O    -0.00000    0.00946    0.03595
 67 Mo   -0.00000    0.02004   -0.06642
 68 Mo    0.00000   -0.05529    0.05936
 69 O     0.00747   -0.00023    0.02663
 70 O    -0.00747   -0.00023    0.02663
 71 O     0.00000   -0.01548    0.02806
 72 N    -0.00000    0.00954   -0.28035
 73 N     0.00000   -0.05830   -0.04304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.581189   25.022099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.884710   26.086899    ( 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  21:00:11  -3.83   +inf  -629.741468    3      1      
iter:   2  21:02:40  -3.71  -3.14  -629.987730    3      1      
iter:   3  21:05:09  -3.97  -2.44  -629.739613    3      1      
iter:   4  21:07:40  -4.75  -3.91  -629.739488    3      1      
iter:   5  21:10:09  -5.15  -4.32  -629.739258    2      1      
iter:   6  21:12:39  -5.32  -4.42  -629.739192    2      1      
iter:   7  21:15:08  -5.60  -4.45  -629.739202    2      1      
iter:   8  21:17:36  -6.08  -4.73  -629.739260    2      1      
iter:   9  21:20:05  -6.51  -4.91  -629.739341    2      1      
iter:  10  21:22:35  -6.58  -4.81  -629.739000    2      1      
iter:  11  21:25:05  -7.07  -4.44  -629.739318    2      1      
iter:  12  21:27:34  -7.28  -4.89  -629.739237    2      1      
iter:  13  21:30:04  -7.62  -5.04  -629.739252    2      1      

Converged after 13 iterations.

Dipole moment: (-59.242856, -43.852636, 0.160485) |e|*Ang

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

Kinetic:       +211.194974
Potential:     -418.645937
External:        +0.000000
XC:            -434.085170
Entropy (-ST):   -1.298948
Local:          +12.446355
--------------------------
Free energy:   -630.388726
Extrapolated:  -629.739252

Fermi level: -4.70594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62628    0.06906
  0   316     -4.57762    0.04823
  0   317     -4.50084    0.02532
  0   318     -4.45863    0.01728

  1   315     -4.80878    0.32738
  1   316     -4.79943    0.31914
  1   317     -4.75395    0.27457
  1   318     -4.71669    0.23416



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76638
  1 Mo    0.00000   -0.00766   -3.09009
  2 Mo    0.00000   -0.00013    2.37143
  3 O     2.47748    0.00106   -0.42892
  4 O    -2.47748    0.00106   -0.42892
  5 O    -0.00000    0.00360    2.38296
  6 O     0.00000   -0.00080   -3.05533
  7 Mo    0.00000   -0.19274    0.14606
  8 Mo   -0.00000    0.00066   -0.73545
  9 O     2.62800    0.02538   -0.21501
 10 O    -2.62800    0.02538   -0.21501
 11 O    -0.00000    0.00695    2.34246
 12 O    -0.00000    0.01519    0.02527
 13 Mo    0.00000   -0.07432   -0.04831
 14 Mo   -0.00000    0.02380   -0.00878
 15 O     0.00931    0.00737    0.02581
 16 O    -0.00931    0.00737    0.02581
 17 O     0.00000   -0.01846    0.40315
 18 O    -0.00000    0.00229    0.01391
 19 Mo   -0.00000    0.01132    0.00154
 20 Mo   -0.00000    0.12644   -0.52748
 21 O    -0.15291    0.12322    0.17645
 22 O     0.15291    0.12322    0.17645
 23 O     0.00000   -0.03332    0.04065
 24 O     0.00000   -0.00231    0.76412
 25 Mo   -0.00000    0.00153   -3.09061
 26 Mo    0.00000   -0.00330    2.36389
 27 O     2.47641   -0.00079   -0.42912
 28 O    -2.47641   -0.00079   -0.42912
 29 O    -0.00000    0.00948    2.37364
 30 O     0.00000   -0.00712   -3.02096
 31 Mo   -0.00000    0.20834    0.14572
 32 Mo    0.00000   -0.01452   -0.59240
 33 O     2.62796   -0.02124   -0.21585
 34 O    -2.62796   -0.02124   -0.21585
 35 O    -0.00000    0.06651    2.30545
 36 O     0.00000   -0.02160    0.04000
 37 Mo   -0.00000    0.07402   -0.04190
 38 Mo    0.00000   -0.00639   -0.00689
 39 O    -0.00365   -0.00910    0.01926
 40 O     0.00365   -0.00910    0.01926
 41 O     0.00000   -0.00130   -0.03023
 42 O     0.00000   -0.00804    0.01663
 43 Mo    0.00000   -0.03257   -0.03703
 44 Mo   -0.00000    0.02804   -0.02066
 45 O    -0.06836   -0.08802    0.08683
 46 O     0.06836   -0.08802    0.08683
 47 O     0.00000   -0.02648    0.05183
 48 O    -0.00000    0.00287    0.76324
 49 Mo    0.00000   -0.00055   -3.08243
 50 Mo   -0.00000    0.00315    2.36530
 51 O     2.46567    0.00010   -0.43057
 52 O    -2.46567    0.00010   -0.43057
 53 O     0.00000   -0.00343    2.37358
 54 O    -0.00000    0.00586   -3.02323
 55 Mo   -0.00000    0.00185    0.38573
 56 Mo   -0.00000    0.01084   -0.60233
 57 O     2.61089    0.00312   -0.24351
 58 O    -2.61089    0.00312   -0.24351
 59 O     0.00000   -0.06172    2.31831
 60 O     0.00000   -0.00475    0.03017
 61 Mo    0.00000   -0.01709    0.00823
 62 Mo    0.00000   -0.03082   -0.01017
 63 O     0.00312   -0.01609    0.00110
 64 O    -0.00312   -0.01609    0.00110
 65 O    -0.00000    0.02249   -0.05132
 66 O    -0.00000    0.00938    0.03554
 67 Mo   -0.00000    0.02032   -0.06434
 68 Mo    0.00000   -0.05436    0.06277
 69 O     0.00705   -0.00005    0.02708
 70 O    -0.00705   -0.00005    0.02708
 71 O     0.00000   -0.01561    0.02859
 72 N     0.00000   -0.00217   -0.21131
 73 N     0.00000   -0.08327   -0.03725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.586954   25.018177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.889227   26.083873    ( 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  21:48:09  -3.85   +inf  -629.739545    2      1      
iter:   2  21:50:38  -4.75  -4.10  -629.742843    3      1      
iter:   3  21:53:07  -5.29  -3.55  -629.739530    3      1      
iter:   4  21:55:36  -5.78  -4.17  -629.739830    2      1      
iter:   5  21:58:05  -5.75  -4.36  -629.739552    2      1      
iter:   6  22:00:32  -5.90  -4.48  -629.739616    2      1      
iter:   7  22:03:00  -6.20  -4.72  -629.739578    2      1      
iter:   8  22:05:30  -6.58  -4.71  -629.740270    2      1      
iter:   9  22:08:01  -6.94  -4.17  -629.739659    2      1      
iter:  10  22:10:29  -7.29  -4.98  -629.739692    2      1      
iter:  11  22:12:58  -7.59  -5.00  -629.739716    2      1      

Converged after 11 iterations.

Dipole moment: (-59.242885, -43.849488, 0.159472) |e|*Ang

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

Kinetic:       +211.114594
Potential:     -418.578918
External:        +0.000000
XC:            -434.071631
Entropy (-ST):   -1.298899
Local:          +12.445688
--------------------------
Free energy:   -630.389166
Extrapolated:  -629.739716

Fermi level: -4.70704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62746    0.06910
  0   316     -4.57859    0.04817
  0   317     -4.50190    0.02532
  0   318     -4.45978    0.01729

  1   315     -4.80985    0.32735
  1   316     -4.80066    0.31926
  1   317     -4.75506    0.27458
  1   318     -4.71769    0.23405



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76670
  1 Mo    0.00000   -0.00763   -3.09078
  2 Mo    0.00000   -0.00012    2.37016
  3 O     2.47692    0.00110   -0.42945
  4 O    -2.47692    0.00110   -0.42945
  5 O    -0.00000    0.00357    2.38278
  6 O     0.00000   -0.00079   -3.05580
  7 Mo    0.00000   -0.19280    0.14633
  8 Mo   -0.00000    0.00067   -0.73558
  9 O     2.62806    0.02539   -0.21496
 10 O    -2.62806    0.02539   -0.21496
 11 O    -0.00000    0.00695    2.34261
 12 O    -0.00000    0.01525    0.02529
 13 Mo    0.00000   -0.07406   -0.04818
 14 Mo   -0.00000    0.02390   -0.00869
 15 O     0.00947    0.00741    0.02605
 16 O    -0.00947    0.00741    0.02605
 17 O     0.00000   -0.02052    0.40076
 18 O    -0.00000    0.00236    0.01441
 19 Mo   -0.00000    0.01070    0.00062
 20 Mo   -0.00000    0.13355   -0.51979
 21 O    -0.15212    0.12269    0.17589
 22 O     0.15212    0.12269    0.17589
 23 O     0.00000   -0.03374    0.04045
 24 O     0.00000   -0.00233    0.76441
 25 Mo   -0.00000    0.00150   -3.09129
 26 Mo    0.00000   -0.00334    2.36265
 27 O     2.47584   -0.00082   -0.42965
 28 O    -2.47584   -0.00082   -0.42965
 29 O    -0.00000    0.00947    2.37350
 30 O     0.00000   -0.00708   -3.02138
 31 Mo   -0.00000    0.20839    0.14602
 32 Mo    0.00000   -0.01453   -0.59261
 33 O     2.62804   -0.02123   -0.21576
 34 O    -2.62804   -0.02123   -0.21576
 35 O    -0.00000    0.06651    2.30555
 36 O     0.00000   -0.02156    0.04024
 37 Mo   -0.00000    0.07336   -0.04090
 38 Mo    0.00000   -0.00645   -0.00692
 39 O    -0.00354   -0.00909    0.01943
 40 O     0.00354   -0.00909    0.01943
 41 O     0.00000   -0.00087   -0.02984
 42 O     0.00000   -0.00793    0.01686
 43 Mo    0.00000   -0.03213   -0.03870
 44 Mo   -0.00000    0.02818   -0.02214
 45 O    -0.06618   -0.08679    0.08297
 46 O     0.06618   -0.08679    0.08297
 47 O     0.00000   -0.02622    0.05103
 48 O    -0.00000    0.00290    0.76356
 49 Mo    0.00000   -0.00057   -3.08310
 50 Mo   -0.00000    0.00318    2.36405
 51 O     2.46513    0.00009   -0.43108
 52 O    -2.46513    0.00009   -0.43108
 53 O     0.00000   -0.00339    2.37341
 54 O    -0.00000    0.00582   -3.02367
 55 Mo   -0.00000    0.00186    0.38609
 56 Mo   -0.00000    0.01082   -0.60232
 57 O     2.61098    0.00311   -0.24342
 58 O    -2.61098    0.00311   -0.24342
 59 O     0.00000   -0.06172    2.31835
 60 O     0.00000   -0.00503    0.03011
 61 Mo    0.00000   -0.01717    0.00837
 62 Mo    0.00000   -0.03087   -0.01026
 63 O     0.00348   -0.01612    0.00142
 64 O    -0.00348   -0.01612    0.00142
 65 O    -0.00000    0.02270   -0.05066
 66 O    -0.00000    0.00930    0.03578
 67 Mo   -0.00000    0.02041   -0.06526
 68 Mo    0.00000   -0.05390    0.06368
 69 O     0.00738    0.00020    0.02643
 70 O    -0.00738    0.00020    0.02643
 71 O     0.00000   -0.01575    0.02754
 72 N     0.00000   -0.00127   -0.16724
 73 N     0.00000   -0.10556   -0.08825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.591122   25.002479    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.883249   26.072004    ( 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  22:35:58  -3.01   +inf  -629.750317    3      1      
iter:   2  22:38:29  -3.40  -3.05  -630.090338    3      1      
iter:   3  22:40:58  -3.73  -2.36  -629.744918    3      1      
iter:   4  22:43:26  -4.31  -3.88  -629.744964    2      1      
iter:   5  22:45:56  -4.44  -3.95  -629.745356    3      1      
iter:   6  22:48:26  -4.85  -3.69  -629.745086    3      1      
iter:   7  22:50:55  -5.47  -4.20  -629.745169    2      1      
iter:   8  22:53:25  -5.33  -4.27  -629.743993    2      1      
iter:   9  22:55:54  -5.82  -3.73  -629.745342    2      1      
iter:  10  22:58:23  -6.04  -4.28  -629.744779    2      1      
iter:  11  23:00:54  -6.33  -4.43  -629.744883    2      1      
iter:  12  23:03:23  -6.52  -4.44  -629.744764    2      1      
iter:  13  23:05:51  -6.64  -4.51  -629.744991    2      1      
iter:  14  23:08:21  -6.90  -4.80  -629.744877    2      1      
iter:  15  23:10:42  -7.24  -4.97  -629.745082    2      1      
iter:  16  23:13:15  -7.57  -4.66  -629.744939    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242923, -43.845018, 0.154878) |e|*Ang

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

Kinetic:       +210.980662
Potential:     -418.465955
External:        +0.000000
XC:            -434.055510
Entropy (-ST):   -1.299083
Local:          +12.445406
--------------------------
Free energy:   -630.394481
Extrapolated:  -629.744939

Fermi level: -4.71141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63177    0.06907
  0   316     -4.58301    0.04819
  0   317     -4.50623    0.02531
  0   318     -4.46409    0.01728

  1   315     -4.81420    0.32734
  1   316     -4.80507    0.31929
  1   317     -4.75930    0.27445
  1   318     -4.72221    0.23422



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76671
  1 Mo    0.00000   -0.00760   -3.09086
  2 Mo    0.00000   -0.00011    2.37039
  3 O     2.47721    0.00104   -0.42939
  4 O    -2.47721    0.00104   -0.42939
  5 O    -0.00000    0.00356    2.38246
  6 O     0.00000   -0.00078   -3.05563
  7 Mo    0.00000   -0.19284    0.14636
  8 Mo   -0.00000    0.00068   -0.73525
  9 O     2.62788    0.02539   -0.21501
 10 O    -2.62788    0.02539   -0.21501
 11 O    -0.00000    0.00693    2.34227
 12 O    -0.00000    0.01530    0.02441
 13 Mo    0.00000   -0.07184   -0.04785
 14 Mo   -0.00000    0.02394   -0.00884
 15 O     0.00960    0.00715    0.02534
 16 O    -0.00960    0.00715    0.02534
 17 O     0.00000   -0.02385    0.38900
 18 O    -0.00000    0.00244    0.01457
 19 Mo   -0.00000    0.01051    0.00165
 20 Mo   -0.00000    0.14810   -0.48513
 21 O    -0.14738    0.11855    0.17247
 22 O     0.14738    0.11855    0.17247
 23 O     0.00000   -0.03316    0.03942
 24 O     0.00000   -0.00232    0.76446
 25 Mo   -0.00000    0.00151   -3.09137
 26 Mo    0.00000   -0.00330    2.36283
 27 O     2.47615   -0.00077   -0.42958
 28 O    -2.47615   -0.00077   -0.42958
 29 O    -0.00000    0.00954    2.37337
 30 O     0.00000   -0.00711   -3.02124
 31 Mo   -0.00000    0.20841    0.14602
 32 Mo    0.00000   -0.01448   -0.59258
 33 O     2.62788   -0.02118   -0.21579
 34 O    -2.62788   -0.02118   -0.21579
 35 O    -0.00000    0.06651    2.30551
 36 O     0.00000   -0.02116    0.03985
 37 Mo   -0.00000    0.07042   -0.03891
 38 Mo    0.00000   -0.00654   -0.00648
 39 O    -0.00354   -0.00885    0.01855
 40 O     0.00354   -0.00885    0.01855
 41 O     0.00000    0.00056   -0.03004
 42 O     0.00000   -0.00720    0.01597
 43 Mo    0.00000   -0.03225   -0.03670
 44 Mo   -0.00000    0.02625   -0.02059
 45 O    -0.06151   -0.08115    0.07764
 46 O     0.06151   -0.08115    0.07764
 47 O     0.00000   -0.02558    0.05087
 48 O    -0.00000    0.00290    0.76365
 49 Mo    0.00000   -0.00062   -3.08319
 50 Mo   -0.00000    0.00313    2.36422
 51 O     2.46536    0.00010   -0.43103
 52 O    -2.46536    0.00010   -0.43103
 53 O     0.00000   -0.00342    2.37314
 54 O    -0.00000    0.00586   -3.02351
 55 Mo   -0.00000    0.00187    0.38600
 56 Mo   -0.00000    0.01070   -0.60187
 57 O     2.61088    0.00308   -0.24349
 58 O    -2.61088    0.00308   -0.24349
 59 O     0.00000   -0.06172    2.31831
 60 O     0.00000   -0.00578    0.02934
 61 Mo    0.00000   -0.01721    0.00785
 62 Mo    0.00000   -0.03079   -0.00991
 63 O     0.00378   -0.01607    0.00093
 64 O    -0.00378   -0.01607    0.00093
 65 O    -0.00000    0.02282   -0.04946
 66 O    -0.00000    0.00864    0.03490
 67 Mo   -0.00000    0.02057   -0.06163
 68 Mo    0.00000   -0.05436    0.06440
 69 O     0.00709    0.00006    0.02691
 70 O    -0.00709    0.00006    0.02691
 71 O     0.00000   -0.01709    0.02708
 72 N     0.00000   -0.04237   -0.12111
 73 N     0.00000   -0.14061   -0.21343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.596290   24.987319    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.879731   26.059577    ( 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  23:24:15  -3.04   +inf  -629.756341    3      1      
iter:   2  23:26:48  -3.39  -3.02  -630.121332    3      1      
iter:   3  23:29:21  -3.72  -2.34  -629.748451    3      1      
iter:   4  23:31:54  -4.28  -3.57  -629.749018    3      1      
iter:   5  23:34:27  -4.60  -3.83  -629.748475    3      1      
iter:   6  23:36:59  -4.76  -3.93  -629.748738    3      1      
iter:   7  23:39:32  -5.36  -4.07  -629.748586    2      1      
iter:   8  23:42:05  -5.61  -4.29  -629.749340    2      1      
iter:   9  23:44:37  -5.49  -3.95  -629.747725    2      1      
iter:  10  23:47:09  -6.03  -3.95  -629.748237    2      1      
iter:  11  23:49:42  -6.39  -4.43  -629.748201    2      1      
iter:  12  23:52:15  -6.52  -4.56  -629.748229    2      1      
iter:  13  23:54:48  -6.61  -4.71  -629.748452    2      1      
iter:  14  23:57:21  -6.98  -4.63  -629.748351    2      1      
iter:  15  23:59:55  -7.16  -5.01  -629.748437    2      1      
iter:  16  00:02:29  -7.47  -4.84  -629.748305    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242955, -43.840653, 0.150496) |e|*Ang

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

Kinetic:       +210.951300
Potential:     -418.434189
External:        +0.000000
XC:            -434.060156
Entropy (-ST):   -1.299325
Local:          +12.444401
--------------------------
Free energy:   -630.397968
Extrapolated:  -629.748305

Fermi level: -4.71534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63549    0.06896
  0   316     -4.58720    0.04829
  0   317     -4.51015    0.02530
  0   318     -4.46793    0.01726

  1   315     -4.81820    0.32740
  1   316     -4.80892    0.31922
  1   317     -4.76309    0.27428
  1   318     -4.72641    0.23451



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76663
  1 Mo    0.00000   -0.00752   -3.09040
  2 Mo    0.00000   -0.00010    2.37111
  3 O     2.47772    0.00108   -0.42913
  4 O    -2.47772    0.00108   -0.42913
  5 O    -0.00000    0.00355    2.38260
  6 O     0.00000   -0.00078   -3.05507
  7 Mo    0.00000   -0.19283    0.14669
  8 Mo   -0.00000    0.00068   -0.73439
  9 O     2.62770    0.02537   -0.21489
 10 O    -2.62770    0.02537   -0.21489
 11 O    -0.00000    0.00691    2.34189
 12 O    -0.00000    0.01536    0.02381
 13 Mo    0.00000   -0.06966   -0.04750
 14 Mo   -0.00000    0.02400   -0.00863
 15 O     0.00954    0.00693    0.02502
 16 O    -0.00954    0.00693    0.02502
 17 O     0.00000   -0.02770    0.37497
 18 O    -0.00000    0.00251    0.01482
 19 Mo   -0.00000    0.01008    0.00165
 20 Mo   -0.00000    0.16355   -0.45111
 21 O    -0.14327    0.11506    0.16959
 22 O     0.14327    0.11506    0.16959
 23 O     0.00000   -0.03304    0.03864
 24 O     0.00000   -0.00235    0.76438
 25 Mo   -0.00000    0.00146   -3.09091
 26 Mo    0.00000   -0.00331    2.36356
 27 O     2.47666   -0.00081   -0.42931
 28 O    -2.47666   -0.00081   -0.42931
 29 O    -0.00000    0.00957    2.37372
 30 O     0.00000   -0.00715   -3.02060
 31 Mo   -0.00000    0.20839    0.14632
 32 Mo    0.00000   -0.01446   -0.59200
 33 O     2.62772   -0.02112   -0.21563
 34 O    -2.62772   -0.02112   -0.21563
 35 O    -0.00000    0.06651    2.30526
 36 O     0.00000   -0.02077    0.03959
 37 Mo   -0.00000    0.06735   -0.03665
 38 Mo    0.00000   -0.00672   -0.00583
 39 O    -0.00369   -0.00862    0.01807
 40 O     0.00369   -0.00862    0.01807
 41 O     0.00000    0.00177   -0.03019
 42 O     0.00000   -0.00677    0.01485
 43 Mo    0.00000   -0.03208   -0.03639
 44 Mo   -0.00000    0.02453   -0.02046
 45 O    -0.05674   -0.07611    0.07109
 46 O     0.05674   -0.07611    0.07109
 47 O     0.00000   -0.02504    0.05019
 48 O    -0.00000    0.00294    0.76361
 49 Mo    0.00000   -0.00067   -3.08272
 50 Mo   -0.00000    0.00313    2.36494
 51 O     2.46590    0.00010   -0.43075
 52 O    -2.46590    0.00010   -0.43075
 53 O     0.00000   -0.00340    2.37338
 54 O    -0.00000    0.00590   -3.02286
 55 Mo   -0.00000    0.00188    0.38624
 56 Mo   -0.00000    0.01062   -0.60088
 57 O     2.61075    0.00305   -0.24337
 58 O    -2.61075    0.00305   -0.24337
 59 O     0.00000   -0.06171    2.31804
 60 O     0.00000   -0.00658    0.02860
 61 Mo    0.00000   -0.01728    0.00750
 62 Mo    0.00000   -0.03066   -0.00934
 63 O     0.00381   -0.01605    0.00068
 64 O    -0.00381   -0.01605    0.00068
 65 O    -0.00000    0.02306   -0.04837
 66 O    -0.00000    0.00833    0.03381
 67 Mo   -0.00000    0.02057   -0.05939
 68 Mo    0.00000   -0.05408    0.06577
 69 O     0.00681    0.00008    0.02705
 70 O    -0.00681    0.00008    0.02705
 71 O     0.00000   -0.01791    0.02617
 72 N     0.00000   -0.08399   -0.03176
 73 N     0.00000   -0.13731   -0.20531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.601528   24.978344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.880924   26.048197    ( 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  00:21:42  -3.24   +inf  -629.781298    4      1      
iter:   2  00:24:14  -3.28  -2.88  -630.242827    4      1      
iter:   3  00:26:47  -3.58  -2.27  -629.765001    3      1      
iter:   4  00:29:18  -4.10  -2.90  -629.753450    3      1      
iter:   5  00:31:45  -4.70  -3.73  -629.752692    3      1      
iter:   6  00:34:09  -4.61  -3.91  -629.752176    3      1      
iter:   7  00:36:34  -4.89  -3.76  -629.752046    2      1      
iter:   8  00:38:59  -5.14  -3.86  -629.751022    3      1      
iter:   9  00:41:24  -5.51  -4.28  -629.751286    2      1      
iter:  10  00:43:48  -5.75  -4.15  -629.750468    2      1      
iter:  11  00:46:11  -6.44  -4.22  -629.750818    2      1      
iter:  12  00:48:34  -6.42  -4.48  -629.750579    2      1      
iter:  13  00:50:58  -6.44  -4.41  -629.750725    2      1      
iter:  14  00:53:23  -6.72  -4.63  -629.750941    2      1      
iter:  15  00:55:47  -6.88  -4.53  -629.750861    2      1      
iter:  16  00:58:10  -6.92  -4.68  -629.750901    2      1      
iter:  17  01:00:32  -6.97  -4.67  -629.750594    2      1      
iter:  18  01:02:53  -7.70  -4.72  -629.750723    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242946, -43.839765, 0.151667) |e|*Ang

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

Kinetic:       +211.526812
Potential:     -418.887201
External:        +0.000000
XC:            -434.185113
Entropy (-ST):   -1.299253
Local:          +12.444405
--------------------------
Free energy:   -630.400349
Extrapolated:  -629.750723

Fermi level: -4.71442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63468    0.06902
  0   316     -4.58615    0.04824
  0   317     -4.50918    0.02529
  0   318     -4.46715    0.01729

  1   315     -4.81729    0.32740
  1   316     -4.80810    0.31931
  1   317     -4.76219    0.27431
  1   318     -4.72537    0.23437



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76656
  1 Mo    0.00000   -0.00747   -3.09092
  2 Mo    0.00000   -0.00009    2.37035
  3 O     2.47734    0.00108   -0.42932
  4 O    -2.47734    0.00108   -0.42932
  5 O    -0.00000    0.00353    2.38256
  6 O     0.00000   -0.00078   -3.05543
  7 Mo    0.00000   -0.19278    0.14645
  8 Mo   -0.00000    0.00068   -0.73432
  9 O     2.62771    0.02539   -0.21497
 10 O    -2.62771    0.02539   -0.21497
 11 O    -0.00000    0.00691    2.34178
 12 O    -0.00000    0.01539    0.02327
 13 Mo    0.00000   -0.06824   -0.04779
 14 Mo   -0.00000    0.02407   -0.00909
 15 O     0.00953    0.00693    0.02482
 16 O    -0.00953    0.00693    0.02482
 17 O     0.00000   -0.03064    0.36730
 18 O    -0.00000    0.00257    0.01478
 19 Mo   -0.00000    0.00958    0.00213
 20 Mo   -0.00000    0.17296   -0.44144
 21 O    -0.14140    0.11382    0.17046
 22 O     0.14140    0.11382    0.17046
 23 O     0.00000   -0.03293    0.04136
 24 O     0.00000   -0.00234    0.76431
 25 Mo   -0.00000    0.00143   -3.09145
 26 Mo    0.00000   -0.00333    2.36277
 27 O     2.47629   -0.00082   -0.42950
 28 O    -2.47629   -0.00082   -0.42950
 29 O    -0.00000    0.00960    2.37378
 30 O     0.00000   -0.00710   -3.02104
 31 Mo   -0.00000    0.20832    0.14607
 32 Mo    0.00000   -0.01445   -0.59197
 33 O     2.62776   -0.02112   -0.21568
 34 O    -2.62776   -0.02112   -0.21568
 35 O    -0.00000    0.06654    2.30491
 36 O     0.00000   -0.02050    0.03919
 37 Mo   -0.00000    0.06538   -0.03561
 38 Mo    0.00000   -0.00663   -0.00648
 39 O    -0.00377   -0.00860    0.01779
 40 O     0.00377   -0.00860    0.01779
 41 O    -0.00000    0.00237   -0.03121
 42 O     0.00000   -0.00665    0.01443
 43 Mo    0.00000   -0.03197   -0.03593
 44 Mo   -0.00000    0.02445   -0.02128
 45 O    -0.05472   -0.07401    0.06927
 46 O     0.05472   -0.07401    0.06927
 47 O     0.00000   -0.02610    0.05174
 48 O    -0.00000    0.00293    0.76357
 49 Mo    0.00000   -0.00071   -3.08326
 50 Mo   -0.00000    0.00314    2.36416
 51 O     2.46553    0.00010   -0.43095
 52 O    -2.46553    0.00010   -0.43095
 53 O     0.00000   -0.00340    2.37336
 54 O    -0.00000    0.00587   -3.02330
 55 Mo   -0.00000    0.00188    0.38599
 56 Mo   -0.00000    0.01056   -0.60053
 57 O     2.61081    0.00303   -0.24345
 58 O    -2.61081    0.00303   -0.24345
 59 O     0.00000   -0.06174    2.31764
 60 O     0.00000   -0.00715    0.02782
 61 Mo    0.00000   -0.01740    0.00709
 62 Mo    0.00000   -0.03083   -0.00992
 63 O     0.00375   -0.01605    0.00052
 64 O    -0.00375   -0.01605    0.00052
 65 O    -0.00000    0.02347   -0.04859
 66 O    -0.00000    0.00822    0.03316
 67 Mo   -0.00000    0.02082   -0.05894
 68 Mo    0.00000   -0.05381    0.06731
 69 O     0.00672    0.00008    0.02843
 70 O    -0.00672    0.00008    0.02843
 71 O     0.00000   -0.01723    0.02752
 72 N     0.00000   -0.15189   -0.60639
 73 N     0.00000   -0.02427    0.19685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.608572   24.967882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.885261   26.036585    ( 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  01:08:19  -3.19   +inf  -629.771085    3      1      
iter:   2  01:10:43  -3.33  -2.94  -630.252488    4      1      
iter:   3  01:13:07  -3.68  -2.27  -629.755133    3      1      
iter:   4  01:15:31  -4.24  -3.26  -629.755102    3      1      
iter:   5  01:17:57  -4.78  -3.78  -629.754517    3      1      
iter:   6  01:20:22  -4.74  -3.95  -629.754235    3      1      
iter:   7  01:22:46  -5.13  -3.88  -629.754299    2      1      
iter:   8  01:25:08  -5.32  -3.96  -629.753489    2      1      
iter:   9  01:27:30  -5.67  -4.45  -629.754003    2      1      
iter:  10  01:29:52  -5.82  -4.14  -629.753134    2      1      
iter:  11  01:32:14  -6.44  -4.24  -629.753317    2      1      
iter:  12  01:34:36  -6.49  -4.59  -629.753214    2      1      
iter:  13  01:36:57  -6.55  -4.44  -629.753364    2      1      
iter:  14  01:39:18  -6.86  -4.73  -629.753540    2      1      
iter:  15  01:41:39  -7.14  -4.68  -629.753402    2      1      
iter:  16  01:44:01  -7.36  -4.84  -629.753561    2      1      
iter:  17  01:46:22  -7.29  -4.71  -629.753354    2      1      
iter:  18  01:48:44  -7.96  -5.03  -629.753402    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242953, -43.836376, 0.150257) |e|*Ang

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

Kinetic:       +211.876958
Potential:     -419.163148
External:        +0.000000
XC:            -434.259692
Entropy (-ST):   -1.299279
Local:          +12.442120
--------------------------
Free energy:   -630.403041
Extrapolated:  -629.753402

Fermi level: -4.71576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63601    0.06901
  0   316     -4.58748    0.04824
  0   317     -4.51050    0.02529
  0   318     -4.46850    0.01729

  1   315     -4.81863    0.32740
  1   316     -4.80949    0.31936
  1   317     -4.76350    0.27428
  1   318     -4.72674    0.23440



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76674
  1 Mo    0.00000   -0.00743   -3.09090
  2 Mo    0.00000   -0.00008    2.37057
  3 O     2.47728    0.00108   -0.42929
  4 O    -2.47728    0.00108   -0.42929
  5 O    -0.00000    0.00351    2.38236
  6 O     0.00000   -0.00078   -3.05556
  7 Mo    0.00000   -0.19278    0.14625
  8 Mo   -0.00000    0.00068   -0.73447
  9 O     2.62769    0.02541   -0.21510
 10 O    -2.62769    0.02541   -0.21510
 11 O    -0.00000    0.00690    2.34183
 12 O    -0.00000    0.01545    0.02299
 13 Mo    0.00000   -0.06681   -0.04753
 14 Mo   -0.00000    0.02415   -0.00881
 15 O     0.00960    0.00676    0.02480
 16 O    -0.00960    0.00676    0.02480
 17 O     0.00000   -0.03399    0.35905
 18 O    -0.00000    0.00266    0.01543
 19 Mo   -0.00000    0.00927    0.00078
 20 Mo   -0.00000    0.18552   -0.42731
 21 O    -0.13885    0.11203    0.16815
 22 O     0.13885    0.11203    0.16815
 23 O     0.00000   -0.03285    0.04105
 24 O     0.00000   -0.00234    0.76450
 25 Mo   -0.00000    0.00141   -3.09142
 26 Mo    0.00000   -0.00333    2.36298
 27 O     2.47624   -0.00082   -0.42947
 28 O    -2.47624   -0.00082   -0.42947
 29 O    -0.00000    0.00963    2.37371
 30 O     0.00000   -0.00709   -3.02116
 31 Mo   -0.00000    0.20831    0.14586
 32 Mo    0.00000   -0.01441   -0.59224
 33 O     2.62776   -0.02110   -0.21576
 34 O    -2.62776   -0.02110   -0.21576
 35 O    -0.00000    0.06652    2.30520
 36 O     0.00000   -0.02024    0.03925
 37 Mo   -0.00000    0.06318   -0.03368
 38 Mo    0.00000   -0.00673   -0.00606
 39 O    -0.00378   -0.00840    0.01763
 40 O     0.00378   -0.00840    0.01763
 41 O    -0.00000    0.00323   -0.03082
 42 O     0.00000   -0.00641    0.01418
 43 Mo    0.00000   -0.03206   -0.03733
 44 Mo   -0.00000    0.02392   -0.02352
 45 O    -0.05119   -0.07083    0.06345
 46 O     0.05119   -0.07083    0.06345
 47 O     0.00000   -0.02610    0.05126
 48 O    -0.00000    0.00294    0.76379
 49 Mo    0.00000   -0.00075   -3.08324
 50 Mo   -0.00000    0.00313    2.36437
 51 O     2.46547    0.00010   -0.43091
 52 O    -2.46547    0.00010   -0.43091
 53 O     0.00000   -0.00339    2.37318
 54 O    -0.00000    0.00587   -3.02341
 55 Mo   -0.00000    0.00189    0.38577
 56 Mo   -0.00000    0.01047   -0.60045
 57 O     2.61082    0.00301   -0.24357
 58 O    -2.61082    0.00301   -0.24357
 59 O     0.00000   -0.06172    2.31790
 60 O     0.00000   -0.00775    0.02742
 61 Mo    0.00000   -0.01752    0.00719
 62 Mo    0.00000   -0.03081   -0.00952
 63 O     0.00383   -0.01604    0.00057
 64 O    -0.00383   -0.01604    0.00057
 65 O    -0.00000    0.02393   -0.04716
 66 O    -0.00000    0.00803    0.03289
 67 Mo   -0.00000    0.02112   -0.05928
 68 Mo    0.00000   -0.05372    0.06690
 69 O     0.00684    0.00014    0.02764
 70 O    -0.00684    0.00014    0.02764
 71 O     0.00000   -0.01760    0.02670
 72 N     0.00000   -0.24028   -0.79593
 73 N    -0.00000    0.05941    0.46483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.616333   24.962403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.897108   26.027275    ( 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  02:04:00  -3.18   +inf  -629.773902    3      1      
iter:   2  02:06:23  -3.25  -2.90  -630.358242    4      1      
iter:   3  02:08:43  -3.64  -2.23  -629.754195    3      1      
iter:   4  02:11:04  -4.22  -3.27  -629.754377    3      1      
iter:   5  02:13:26  -4.78  -3.75  -629.753652    3      1      
iter:   6  02:15:48  -4.71  -3.94  -629.753337    3      1      
iter:   7  02:18:09  -4.93  -3.82  -629.753289    2      1      
iter:   8  02:20:30  -5.22  -3.90  -629.752385    2      1      
iter:   9  02:22:51  -5.66  -4.40  -629.753027    2      1      
iter:  10  02:25:13  -5.78  -4.04  -629.752063    2      1      
iter:  11  02:27:36  -6.36  -4.27  -629.752195    2      1      
iter:  12  02:29:58  -6.46  -4.51  -629.752098    2      1      
iter:  13  02:32:19  -6.54  -4.42  -629.752228    2      1      
iter:  14  02:34:41  -6.68  -4.67  -629.752455    2      1      
iter:  15  02:37:03  -6.99  -4.57  -629.752264    2      1      
iter:  16  02:39:25  -7.20  -4.73  -629.752469    2      1      
iter:  17  02:41:46  -6.96  -4.59  -629.752204    2      1      
iter:  18  02:44:10  -7.71  -4.86  -629.752296    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242933, -43.833730, 0.151122) |e|*Ang

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

Kinetic:       +212.378356
Potential:     -419.561361
External:        +0.000000
XC:            -434.360277
Entropy (-ST):   -1.299193
Local:          +12.440581
--------------------------
Free energy:   -630.401893
Extrapolated:  -629.752296

Fermi level: -4.71496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63522    0.06902
  0   316     -4.58659    0.04821
  0   317     -4.50967    0.02528
  0   318     -4.46763    0.01728

  1   315     -4.81775    0.32734
  1   316     -4.80878    0.31944
  1   317     -4.76274    0.27433
  1   318     -4.72588    0.23435



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76682
  1 Mo    0.00000   -0.00740   -3.09084
  2 Mo    0.00000   -0.00008    2.37059
  3 O     2.47715    0.00109   -0.42931
  4 O    -2.47715    0.00109   -0.42931
  5 O    -0.00000    0.00351    2.38222
  6 O     0.00000   -0.00078   -3.05561
  7 Mo    0.00000   -0.19279    0.14605
  8 Mo   -0.00000    0.00068   -0.73465
  9 O     2.62761    0.02543   -0.21517
 10 O    -2.62761    0.02543   -0.21517
 11 O    -0.00000    0.00689    2.34176
 12 O    -0.00000    0.01546    0.02276
 13 Mo    0.00000   -0.06612   -0.04779
 14 Mo   -0.00000    0.02420   -0.00883
 15 O     0.00963    0.00676    0.02471
 16 O    -0.00963    0.00676    0.02471
 17 O     0.00000   -0.03600    0.35545
 18 O    -0.00000    0.00272    0.01555
 19 Mo   -0.00000    0.00886   -0.00065
 20 Mo   -0.00000    0.19207   -0.42848
 21 O    -0.13814    0.11184    0.16803
 22 O     0.13814    0.11184    0.16803
 23 O     0.00000   -0.03291    0.04198
 24 O     0.00000   -0.00234    0.76458
 25 Mo   -0.00000    0.00139   -3.09136
 26 Mo    0.00000   -0.00334    2.36302
 27 O     2.47611   -0.00082   -0.42949
 28 O    -2.47611   -0.00082   -0.42949
 29 O    -0.00000    0.00965    2.37363
 30 O     0.00000   -0.00706   -3.02121
 31 Mo   -0.00000    0.20831    0.14564
 32 Mo    0.00000   -0.01437   -0.59242
 33 O     2.62769   -0.02109   -0.21581
 34 O    -2.62769   -0.02109   -0.21581
 35 O    -0.00000    0.06653    2.30506
 36 O     0.00000   -0.02011    0.03920
 37 Mo   -0.00000    0.06198   -0.03289
 38 Mo    0.00000   -0.00683   -0.00616
 39 O    -0.00380   -0.00840    0.01747
 40 O     0.00380   -0.00840    0.01747
 41 O    -0.00000    0.00367   -0.03121
 42 O     0.00000   -0.00638    0.01438
 43 Mo    0.00000   -0.03191   -0.03949
 44 Mo   -0.00000    0.02446   -0.02712
 45 O    -0.04945   -0.06962    0.06020
 46 O     0.04945   -0.06962    0.06020
 47 O     0.00000   -0.02659    0.05146
 48 O    -0.00000    0.00294    0.76389
 49 Mo    0.00000   -0.00077   -3.08318
 50 Mo   -0.00000    0.00313    2.36441
 51 O     2.46534    0.00011   -0.43093
 52 O    -2.46534    0.00011   -0.43093
 53 O     0.00000   -0.00338    2.37304
 54 O    -0.00000    0.00585   -3.02346
 55 Mo   -0.00000    0.00190    0.38555
 56 Mo   -0.00000    0.01040   -0.60041
 57 O     2.61076    0.00299   -0.24365
 58 O    -2.61076    0.00299   -0.24365
 59 O     0.00000   -0.06173    2.31773
 60 O     0.00000   -0.00805    0.02706
 61 Mo    0.00000   -0.01763    0.00722
 62 Mo    0.00000   -0.03076   -0.00957
 63 O     0.00397   -0.01603    0.00052
 64 O    -0.00397   -0.01603    0.00052
 65 O    -0.00000    0.02435   -0.04705
 66 O    -0.00000    0.00801    0.03299
 67 Mo   -0.00000    0.02147   -0.06111
 68 Mo    0.00000   -0.05377    0.06641
 69 O     0.00723    0.00023    0.02759
 70 O    -0.00723    0.00023    0.02759
 71 O     0.00000   -0.01741    0.02665
 72 N     0.00000   -0.34209   -1.16533
 73 N    -0.00000    0.17179    0.84502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.624312   24.959843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.911995   26.021679    ( 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  02:51:56  -3.18   +inf  -629.760499    3      1      
iter:   2  02:54:17  -3.39  -2.99  -630.185988    3      1      
iter:   3  02:56:38  -3.72  -2.30  -629.750752    3      1      
iter:   4  02:59:02  -4.33  -3.58  -629.751167    3      1      
iter:   5  03:01:27  -4.83  -3.94  -629.750845    3      1      
iter:   6  03:03:50  -4.83  -4.06  -629.751078    3      1      
iter:   7  03:06:15  -5.02  -3.92  -629.750763    2      1      
iter:   8  03:08:42  -5.50  -4.13  -629.750829    2      1      
iter:   9  03:11:07  -5.72  -4.19  -629.750108    2      1      
iter:  10  03:13:31  -6.29  -4.28  -629.750465    2      1      
iter:  11  03:15:55  -6.60  -4.54  -629.750280    2      1      
iter:  12  03:18:18  -6.65  -4.52  -629.750189    2      1      
iter:  13  03:20:42  -6.77  -4.49  -629.750392    2      1      
iter:  14  03:23:06  -7.03  -4.92  -629.750400    2      1      
iter:  15  03:25:27  -7.34  -4.96  -629.750530    2      1      
iter:  16  03:27:48  -7.48  -4.74  -629.750417    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242944, -43.830502, 0.150920) |e|*Ang

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

Kinetic:       +212.588295
Potential:     -419.727926
External:        +0.000000
XC:            -434.401869
Entropy (-ST):   -1.299166
Local:          +12.440665
--------------------------
Free energy:   -630.400000
Extrapolated:  -629.750417

Fermi level: -4.71504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63522    0.06898
  0   316     -4.58673    0.04823
  0   317     -4.50977    0.02528
  0   318     -4.46756    0.01725

  1   315     -4.81780    0.32731
  1   316     -4.80887    0.31944
  1   317     -4.76284    0.27435
  1   318     -4.72605    0.23444



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76683
  1 Mo    0.00000   -0.00739   -3.09049
  2 Mo    0.00000   -0.00007    2.37121
  3 O     2.47738    0.00108   -0.42915
  4 O    -2.47738    0.00108   -0.42915
  5 O    -0.00000    0.00350    2.38223
  6 O     0.00000   -0.00077   -3.05521
  7 Mo    0.00000   -0.19285    0.14618
  8 Mo   -0.00000    0.00068   -0.73448
  9 O     2.62748    0.02542   -0.21518
 10 O    -2.62748    0.02542   -0.21518
 11 O    -0.00000    0.00688    2.34195
 12 O    -0.00000    0.01545    0.02308
 13 Mo    0.00000   -0.06599   -0.04823
 14 Mo   -0.00000    0.02421   -0.00911
 15 O     0.00969    0.00681    0.02469
 16 O    -0.00969    0.00681    0.02469
 17 O     0.00000   -0.03740    0.35401
 18 O    -0.00000    0.00275    0.01569
 19 Mo   -0.00000    0.00816   -0.00159
 20 Mo   -0.00000    0.19885   -0.42758
 21 O    -0.13799    0.11217    0.16772
 22 O     0.13799    0.11217    0.16772
 23 O     0.00000   -0.03249    0.04245
 24 O     0.00000   -0.00235    0.76457
 25 Mo   -0.00000    0.00139   -3.09100
 26 Mo    0.00000   -0.00333    2.36368
 27 O     2.47634   -0.00082   -0.42931
 28 O    -2.47634   -0.00082   -0.42931
 29 O    -0.00000    0.00965    2.37370
 30 O     0.00000   -0.00705   -3.02074
 31 Mo   -0.00000    0.20837    0.14575
 32 Mo    0.00000   -0.01434   -0.59229
 33 O     2.62754   -0.02106   -0.21582
 34 O    -2.62754   -0.02106   -0.21582
 35 O    -0.00000    0.06653    2.30507
 36 O     0.00000   -0.02009    0.03959
 37 Mo   -0.00000    0.06149   -0.03266
 38 Mo    0.00000   -0.00700   -0.00633
 39 O    -0.00380   -0.00846    0.01739
 40 O     0.00380   -0.00846    0.01739
 41 O    -0.00000    0.00412   -0.03146
 42 O     0.00000   -0.00631    0.01478
 43 Mo    0.00000   -0.03130   -0.04012
 44 Mo   -0.00000    0.02357   -0.02614
 45 O    -0.04861   -0.06898    0.05843
 46 O     0.04861   -0.06898    0.05843
 47 O     0.00000   -0.02663    0.05130
 48 O    -0.00000    0.00295    0.76390
 49 Mo    0.00000   -0.00079   -3.08281
 50 Mo   -0.00000    0.00311    2.36506
 51 O     2.46555    0.00011   -0.43076
 52 O    -2.46555    0.00011   -0.43076
 53 O     0.00000   -0.00337    2.37306
 54 O    -0.00000    0.00583   -3.02300
 55 Mo   -0.00000    0.00190    0.38559
 56 Mo   -0.00000    0.01034   -0.60010
 57 O     2.61063    0.00297   -0.24367
 58 O    -2.61063    0.00297   -0.24367
 59 O     0.00000   -0.06174    2.31776
 60 O     0.00000   -0.00816    0.02730
 61 Mo    0.00000   -0.01773    0.00703
 62 Mo    0.00000   -0.03060   -0.00979
 63 O     0.00423   -0.01601    0.00054
 64 O    -0.00423   -0.01601    0.00054
 65 O    -0.00000    0.02468   -0.04660
 66 O    -0.00000    0.00801    0.03336
 67 Mo   -0.00000    0.02171   -0.06164
 68 Mo    0.00000   -0.05428    0.06684
 69 O     0.00768    0.00019    0.02686
 70 O    -0.00768    0.00019    0.02686
 71 O     0.00000   -0.01793    0.02595
 72 N     0.00000   -0.37996   -1.32057
 73 N    -0.00000    0.18981    0.97880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.632057   24.957862    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.927879   26.017176    ( 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  03:37:48  -3.17   +inf  -629.752069    3      1      
iter:   2  03:40:11  -3.65  -3.16  -629.920880    3      1      
iter:   3  03:42:36  -3.99  -2.51  -629.748574    3      1      
iter:   4  03:45:00  -4.48  -3.41  -629.748824    3      1      
iter:   5  03:47:24  -4.95  -4.12  -629.748676    3      1      
iter:   6  03:49:50  -4.84  -4.25  -629.749065    3      1      
iter:   7  03:52:15  -5.27  -4.05  -629.748618    2      1      
iter:   8  03:54:39  -5.72  -4.46  -629.749019    2      1      
iter:   9  03:57:03  -5.96  -4.16  -629.748314    2      1      
iter:  10  03:59:26  -6.48  -4.47  -629.748379    2      1      
iter:  11  04:01:49  -6.68  -4.65  -629.748446    2      1      
iter:  12  04:04:12  -6.96  -4.63  -629.748494    2      1      
iter:  13  04:06:36  -7.02  -5.04  -629.748562    2      1      
iter:  14  04:08:58  -7.49  -4.94  -629.748412    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242938, -43.826963, 0.149968) |e|*Ang

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

Kinetic:       +212.648629
Potential:     -419.775460
External:        +0.000000
XC:            -434.413722
Entropy (-ST):   -1.299385
Local:          +12.441834
--------------------------
Free energy:   -630.398104
Extrapolated:  -629.748412

Fermi level: -4.71558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63563    0.06892
  0   316     -4.58763    0.04836
  0   317     -4.51038    0.02530
  0   318     -4.46832    0.01729

  1   315     -4.81861    0.32754
  1   316     -4.80912    0.31918
  1   317     -4.76323    0.27419
  1   318     -4.72685    0.23473



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76659
  1 Mo    0.00000   -0.00738   -3.08971
  2 Mo    0.00000   -0.00007    2.37213
  3 O     2.47813    0.00109   -0.42864
  4 O    -2.47813    0.00109   -0.42864
  5 O    -0.00000    0.00351    2.38277
  6 O     0.00000   -0.00076   -3.05487
  7 Mo    0.00000   -0.19279    0.14651
  8 Mo   -0.00000    0.00067   -0.73373
  9 O     2.62760    0.02540   -0.21484
 10 O    -2.62760    0.02540   -0.21484
 11 O    -0.00000    0.00687    2.34202
 12 O    -0.00000    0.01551    0.02334
 13 Mo    0.00000   -0.06594   -0.04806
 14 Mo   -0.00000    0.02418   -0.00823
 15 O     0.00940    0.00669    0.02483
 16 O    -0.00940    0.00669    0.02483
 17 O     0.00000   -0.03831    0.35329
 18 O    -0.00000    0.00256    0.01596
 19 Mo   -0.00000    0.00870   -0.00252
 20 Mo   -0.00000    0.20538   -0.42633
 21 O    -0.13763    0.11192    0.16790
 22 O     0.13763    0.11192    0.16790
 23 O     0.00000   -0.03172    0.04081
 24 O     0.00000   -0.00235    0.76433
 25 Mo   -0.00000    0.00139   -3.09022
 26 Mo    0.00000   -0.00334    2.36458
 27 O     2.47710   -0.00083   -0.42881
 28 O    -2.47710   -0.00083   -0.42881
 29 O    -0.00000    0.00966    2.37428
 30 O     0.00000   -0.00710   -3.02039
 31 Mo   -0.00000    0.20830    0.14608
 32 Mo    0.00000   -0.01438   -0.59169
 33 O     2.62768   -0.02103   -0.21546
 34 O    -2.62768   -0.02103   -0.21546
 35 O    -0.00000    0.06651    2.30521
 36 O     0.00000   -0.02015    0.03955
 37 Mo   -0.00000    0.06106   -0.03206
 38 Mo    0.00000   -0.00694   -0.00513
 39 O    -0.00409   -0.00838    0.01741
 40 O     0.00409   -0.00838    0.01741
 41 O    -0.00000    0.00461   -0.03110
 42 O     0.00000   -0.00645    0.01433
 43 Mo    0.00000   -0.03152   -0.04003
 44 Mo   -0.00000    0.02215   -0.02624
 45 O    -0.04839   -0.06780    0.05843
 46 O     0.04839   -0.06780    0.05843
 47 O     0.00000   -0.02653    0.05138
 48 O    -0.00000    0.00294    0.76366
 49 Mo    0.00000   -0.00081   -3.08205
 50 Mo   -0.00000    0.00313    2.36594
 51 O     2.46633    0.00011   -0.43026
 52 O    -2.46633    0.00011   -0.43026
 53 O     0.00000   -0.00338    2.37366
 54 O    -0.00000    0.00587   -3.02265
 55 Mo   -0.00000    0.00191    0.38594
 56 Mo   -0.00000    0.01037   -0.59938
 57 O     2.61076    0.00297   -0.24332
 58 O    -2.61076    0.00297   -0.24332
 59 O     0.00000   -0.06171    2.31792
 60 O     0.00000   -0.00819    0.02715
 61 Mo    0.00000   -0.01777    0.00748
 62 Mo    0.00000   -0.03059   -0.00853
 63 O     0.00349   -0.01593    0.00033
 64 O    -0.00349   -0.01593    0.00033
 65 O    -0.00000    0.02486   -0.04524
 66 O    -0.00000    0.00829    0.03288
 67 Mo   -0.00000    0.02163   -0.06079
 68 Mo    0.00000   -0.05532    0.06558
 69 O     0.00697    0.00001    0.02758
 70 O    -0.00697    0.00001    0.02758
 71 O     0.00000   -0.01890    0.02504
 72 N     0.00000   -0.36858   -1.33932
 73 N    -0.00000    0.20298    1.11704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.641075   24.957851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.947125   26.014728    ( 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  04:23:33  -3.04   +inf  -629.786808    3      1      
iter:   2  04:25:57  -3.13  -2.87  -630.507015    3      1      
iter:   3  04:28:23  -3.45  -2.14  -629.748341    3      1      
iter:   4  04:30:47  -4.08  -3.64  -629.748346    3      1      
iter:   5  04:33:11  -4.61  -3.79  -629.747233    3      1      
iter:   6  04:35:35  -4.72  -4.04  -629.746187    2      1      
iter:   7  04:37:58  -4.83  -3.98  -629.746829    3      1      
iter:   8  04:40:21  -5.34  -4.35  -629.746122    2      1      
iter:   9  04:42:42  -5.67  -4.04  -629.746874    2      1      
iter:  10  04:45:03  -6.12  -4.54  -629.746805    2      1      
iter:  11  04:47:25  -6.22  -4.63  -629.746962    2      1      
iter:  12  04:49:46  -6.62  -4.40  -629.746752    2      1      
iter:  13  04:52:07  -6.93  -4.78  -629.746755    2      1      
iter:  14  04:54:29  -7.08  -4.94  -629.746559    2      1      
iter:  15  04:56:51  -7.00  -4.62  -629.746915    2      1      
iter:  16  04:59:13  -7.46  -4.63  -629.746781    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242915, -43.822562, 0.150103) |e|*Ang

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

Kinetic:       +212.582364
Potential:     -419.721870
External:        +0.000000
XC:            -434.400231
Entropy (-ST):   -1.299167
Local:          +12.442541
--------------------------
Free energy:   -630.396364
Extrapolated:  -629.746781

Fermi level: -4.71603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63638    0.06906
  0   316     -4.58766    0.04820
  0   317     -4.51073    0.02528
  0   318     -4.46884    0.01730

  1   315     -4.81889    0.32739
  1   316     -4.80988    0.31946
  1   317     -4.76381    0.27432
  1   318     -4.72697    0.23437



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76674
  1 Mo    0.00000   -0.00739   -3.09101
  2 Mo    0.00000   -0.00006    2.37017
  3 O     2.47739    0.00108   -0.42915
  4 O    -2.47739    0.00108   -0.42915
  5 O    -0.00000    0.00349    2.38236
  6 O     0.00000   -0.00076   -3.05594
  7 Mo    0.00000   -0.19278    0.14667
  8 Mo   -0.00000    0.00066   -0.73370
  9 O     2.62779    0.02544   -0.21458
 10 O    -2.62779    0.02544   -0.21458
 11 O    -0.00000    0.00687    2.34206
 12 O    -0.00000    0.01548    0.02340
 13 Mo    0.00000   -0.06644   -0.04776
 14 Mo   -0.00000    0.02432   -0.00773
 15 O     0.00976    0.00679    0.02592
 16 O    -0.00976    0.00679    0.02592
 17 O     0.00000   -0.03907    0.35522
 18 O    -0.00000    0.00271    0.01588
 19 Mo   -0.00000    0.00901   -0.00094
 20 Mo   -0.00000    0.20805   -0.43192
 21 O    -0.13853    0.11258    0.16764
 22 O     0.13853    0.11258    0.16764
 23 O     0.00000   -0.03219    0.04021
 24 O     0.00000   -0.00236    0.76448
 25 Mo   -0.00000    0.00141   -3.09153
 26 Mo    0.00000   -0.00335    2.36262
 27 O     2.47635   -0.00082   -0.42932
 28 O    -2.47635   -0.00082   -0.42932
 29 O    -0.00000    0.00964    2.37386
 30 O     0.00000   -0.00705   -3.02150
 31 Mo   -0.00000    0.20827    0.14627
 32 Mo    0.00000   -0.01436   -0.59167
 33 O     2.62785   -0.02105   -0.21519
 34 O    -2.62785   -0.02105   -0.21519
 35 O    -0.00000    0.06645    2.30532
 36 O     0.00000   -0.02023    0.03987
 37 Mo   -0.00000    0.06144   -0.03134
 38 Mo    0.00000   -0.00684   -0.00496
 39 O    -0.00377   -0.00843    0.01849
 40 O     0.00377   -0.00843    0.01849
 41 O    -0.00000    0.00484   -0.03121
 42 O     0.00000   -0.00613    0.01443
 43 Mo    0.00000   -0.03209   -0.04014
 44 Mo   -0.00000    0.02270   -0.02944
 45 O    -0.04694   -0.06773    0.05505
 46 O     0.04694   -0.06773    0.05505
 47 O     0.00000   -0.02646    0.05103
 48 O    -0.00000    0.00296    0.76382
 49 Mo    0.00000   -0.00082   -3.08332
 50 Mo   -0.00000    0.00313    2.36399
 51 O     2.46556    0.00011   -0.43077
 52 O    -2.46556    0.00011   -0.43077
 53 O     0.00000   -0.00333    2.37317
 54 O    -0.00000    0.00583   -3.02374
 55 Mo   -0.00000    0.00193    0.38610
 56 Mo   -0.00000    0.01035   -0.59922
 57 O     2.61093    0.00297   -0.24308
 58 O    -2.61093    0.00297   -0.24308
 59 O     0.00000   -0.06167    2.31800
 60 O     0.00000   -0.00815    0.02719
 61 Mo    0.00000   -0.01800    0.00813
 62 Mo    0.00000   -0.03087   -0.00855
 63 O     0.00412   -0.01598    0.00167
 64 O    -0.00412   -0.01598    0.00167
 65 O    -0.00000    0.02512   -0.04537
 66 O    -0.00000    0.00791    0.03325
 67 Mo   -0.00000    0.02236   -0.06040
 68 Mo    0.00000   -0.05493    0.06521
 69 O     0.00764    0.00020    0.02656
 70 O    -0.00764    0.00020    0.02656
 71 O     0.00000   -0.01889    0.02430
 72 N     0.00000   -0.40383   -1.26551
 73 N    -0.00000    0.22060    1.05111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.649433   24.957387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.964787   26.011825    ( 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  05:11:08  -3.12   +inf  -629.744238    3      1      
iter:   2  05:13:31  -3.85  -3.42  -629.797377    3      1      
iter:   3  05:15:53  -4.20  -2.81  -629.745437    3      1      
iter:   4  05:18:14  -4.72  -3.71  -629.745942    3      1      
iter:   5  05:20:37  -4.79  -4.02  -629.744742    3      1      
iter:   6  05:22:59  -4.89  -4.00  -629.745327    3      1      
iter:   7  05:25:21  -5.35  -4.31  -629.744971    2      1      
iter:   8  05:27:42  -5.72  -4.41  -629.745259    2      1      
iter:   9  05:30:04  -6.14  -4.77  -629.745341    2      1      
iter:  10  05:32:25  -6.56  -4.58  -629.744883    2      1      
iter:  11  05:34:47  -6.70  -4.20  -629.745314    2      1      
iter:  12  05:37:09  -7.06  -4.75  -629.745186    2      1      
iter:  13  05:39:32  -7.29  -4.90  -629.745268    2      1      
iter:  14  05:41:54  -7.57  -4.90  -629.745182    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242918, -43.819235, 0.149622) |e|*Ang

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

Kinetic:       +212.547570
Potential:     -419.693254
External:        +0.000000
XC:            -434.392074
Entropy (-ST):   -1.299278
Local:          +12.442216
--------------------------
Free energy:   -630.394821
Extrapolated:  -629.745182

Fermi level: -4.71628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63649    0.06899
  0   316     -4.58814    0.04829
  0   317     -4.51105    0.02529
  0   318     -4.46911    0.01730

  1   315     -4.81925    0.32750
  1   316     -4.80997    0.31932
  1   317     -4.76402    0.27428
  1   318     -4.72736    0.23452



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76682
  1 Mo    0.00000   -0.00741   -3.09103
  2 Mo    0.00000   -0.00006    2.37113
  3 O     2.47747    0.00109   -0.42921
  4 O    -2.47747    0.00109   -0.42921
  5 O    -0.00000    0.00351    2.38250
  6 O     0.00000   -0.00074   -3.05559
  7 Mo    0.00000   -0.19282    0.14641
  8 Mo   -0.00000    0.00066   -0.73438
  9 O     2.62783    0.02546   -0.21524
 10 O    -2.62783    0.02546   -0.21524
 11 O    -0.00000    0.00684    2.34219
 12 O    -0.00000    0.01544    0.02344
 13 Mo    0.00000   -0.06688   -0.04841
 14 Mo   -0.00000    0.02424   -0.00852
 15 O     0.00959    0.00670    0.02522
 16 O    -0.00959    0.00670    0.02522
 17 O     0.00000   -0.03986    0.35598
 18 O    -0.00000    0.00264    0.01564
 19 Mo   -0.00000    0.00926   -0.00050
 20 Mo   -0.00000    0.21351   -0.43255
 21 O    -0.13942    0.11301    0.16877
 22 O     0.13942    0.11301    0.16877
 23 O     0.00000   -0.03195    0.04023
 24 O     0.00000   -0.00234    0.76455
 25 Mo   -0.00000    0.00143   -3.09154
 26 Mo    0.00000   -0.00335    2.36357
 27 O     2.47644   -0.00083   -0.42938
 28 O    -2.47644   -0.00083   -0.42938
 29 O    -0.00000    0.00966    2.37395
 30 O     0.00000   -0.00710   -3.02113
 31 Mo   -0.00000    0.20834    0.14597
 32 Mo    0.00000   -0.01436   -0.59238
 33 O     2.62787   -0.02104   -0.21586
 34 O    -2.62787   -0.02104   -0.21586
 35 O    -0.00000    0.06650    2.30535
 36 O     0.00000   -0.02020    0.03982
 37 Mo   -0.00000    0.06151   -0.03156
 38 Mo    0.00000   -0.00675   -0.00550
 39 O    -0.00395   -0.00842    0.01776
 40 O     0.00395   -0.00842    0.01776
 41 O    -0.00000    0.00537   -0.03109
 42 O     0.00000   -0.00605    0.01435
 43 Mo    0.00000   -0.03199   -0.03944
 44 Mo   -0.00000    0.02167   -0.02933
 45 O    -0.04704   -0.06719    0.05443
 46 O     0.04704   -0.06719    0.05443
 47 O     0.00000   -0.02641    0.05164
 48 O    -0.00000    0.00293    0.76390
 49 Mo    0.00000   -0.00083   -3.08337
 50 Mo   -0.00000    0.00312    2.36493
 51 O     2.46567    0.00011   -0.43083
 52 O    -2.46567    0.00011   -0.43083
 53 O     0.00000   -0.00336    2.37325
 54 O    -0.00000    0.00586   -3.02338
 55 Mo   -0.00000    0.00191    0.38588
 56 Mo   -0.00000    0.01033   -0.59982
 57 O     2.61098    0.00294   -0.24370
 58 O    -2.61098    0.00294   -0.24370
 59 O     0.00000   -0.06171    2.31814
 60 O     0.00000   -0.00816    0.02715
 61 Mo    0.00000   -0.01796    0.00779
 62 Mo    0.00000   -0.03085   -0.00909
 63 O     0.00379   -0.01586    0.00088
 64 O    -0.00379   -0.01586    0.00088
 65 O    -0.00000    0.02521   -0.04508
 66 O    -0.00000    0.00797    0.03292
 67 Mo   -0.00000    0.02201   -0.05978
 68 Mo    0.00000   -0.05563    0.06546
 69 O     0.00711    0.00018    0.02691
 70 O    -0.00711    0.00018    0.02691
 71 O     0.00000   -0.01922    0.02440
 72 N     0.00000   -0.41248   -1.23423
 73 N    -0.00000    0.25830    0.98305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.657050   24.958317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.985212   26.009774    ( 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  05:58:46  -3.01   +inf  -629.758267    3      1      
iter:   2  06:01:11  -3.47  -3.09  -629.967096    3      1      
iter:   3  06:03:36  -3.80  -2.39  -629.745199    3      1      
iter:   4  06:05:59  -4.28  -3.45  -629.743714    3      1      
iter:   5  06:08:23  -4.66  -4.00  -629.742573    3      1      
iter:   6  06:10:48  -4.66  -4.04  -629.742423    3      1      
iter:   7  06:13:13  -5.06  -4.12  -629.742412    2      1      
iter:   8  06:15:38  -5.33  -4.13  -629.742924    2      1      
iter:   9  06:18:02  -5.74  -4.56  -629.742740    2      1      
iter:  10  06:20:26  -6.03  -4.50  -629.742897    2      1      
iter:  11  06:22:50  -6.49  -4.42  -629.743047    2      1      
iter:  12  06:25:15  -6.72  -4.42  -629.742756    2      1      
iter:  13  06:27:37  -6.74  -4.87  -629.742811    2      1      
iter:  14  06:29:58  -7.14  -4.89  -629.742682    2      1      
iter:  15  06:32:19  -7.48  -4.75  -629.742806    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242893, -43.815364, 0.149292) |e|*Ang

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

Kinetic:       +212.406240
Potential:     -419.581804
External:        +0.000000
XC:            -434.361969
Entropy (-ST):   -1.299176
Local:          +12.444314
--------------------------
Free energy:   -630.392394
Extrapolated:  -629.742806

Fermi level: -4.71651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63677    0.06902
  0   316     -4.58820    0.04823
  0   317     -4.51127    0.02529
  0   318     -4.46921    0.01728

  1   315     -4.81936    0.32739
  1   316     -4.81033    0.31944
  1   317     -4.76429    0.27432
  1   318     -4.72753    0.23445



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76706
  1 Mo    0.00000   -0.00741   -3.09013
  2 Mo    0.00000   -0.00006    2.37104
  3 O     2.47738    0.00109   -0.42909
  4 O    -2.47738    0.00109   -0.42909
  5 O    -0.00000    0.00350    2.38213
  6 O     0.00000   -0.00075   -3.05585
  7 Mo    0.00000   -0.19284    0.14681
  8 Mo   -0.00000    0.00063   -0.73394
  9 O     2.62774    0.02541   -0.21493
 10 O    -2.62774    0.02541   -0.21493
 11 O    -0.00000    0.00685    2.34193
 12 O    -0.00000    0.01545    0.02353
 13 Mo    0.00000   -0.06720   -0.04819
 14 Mo   -0.00000    0.02440   -0.00819
 15 O     0.00983    0.00684    0.02579
 16 O    -0.00983    0.00684    0.02579
 17 O     0.00000   -0.03938    0.35813
 18 O    -0.00000    0.00276    0.01556
 19 Mo   -0.00000    0.00880   -0.00034
 20 Mo   -0.00000    0.21183   -0.43850
 21 O    -0.14041    0.11368    0.16884
 22 O     0.14041    0.11368    0.16884
 23 O     0.00000   -0.03274    0.03938
 24 O     0.00000   -0.00236    0.76477
 25 Mo   -0.00000    0.00144   -3.09064
 26 Mo    0.00000   -0.00334    2.36353
 27 O     2.47635   -0.00083   -0.42926
 28 O    -2.47635   -0.00083   -0.42926
 29 O    -0.00000    0.00965    2.37362
 30 O     0.00000   -0.00705   -3.02139
 31 Mo   -0.00000    0.20832    0.14641
 32 Mo    0.00000   -0.01433   -0.59201
 33 O     2.62777   -0.02101   -0.21554
 34 O    -2.62777   -0.02101   -0.21554
 35 O    -0.00000    0.06644    2.30501
 36 O     0.00000   -0.02039    0.03992
 37 Mo   -0.00000    0.06186   -0.03140
 38 Mo    0.00000   -0.00691   -0.00506
 39 O    -0.00372   -0.00848    0.01833
 40 O     0.00372   -0.00848    0.01833
 41 O    -0.00000    0.00531   -0.03112
 42 O     0.00000   -0.00612    0.01461
 43 Mo    0.00000   -0.03149   -0.04122
 44 Mo   -0.00000    0.02236   -0.03244
 45 O    -0.04536   -0.06743    0.05146
 46 O     0.04536   -0.06743    0.05146
 47 O     0.00000   -0.02588    0.05045
 48 O    -0.00000    0.00296    0.76412
 49 Mo    0.00000   -0.00083   -3.08242
 50 Mo   -0.00000    0.00312    2.36489
 51 O     2.46557    0.00011   -0.43070
 52 O    -2.46557    0.00011   -0.43070
 53 O     0.00000   -0.00333    2.37293
 54 O    -0.00000    0.00582   -3.02361
 55 Mo   -0.00000    0.00195    0.38623
 56 Mo   -0.00000    0.01032   -0.59945
 57 O     2.61082    0.00296   -0.24343
 58 O    -2.61082    0.00296   -0.24343
 59 O     0.00000   -0.06168    2.31775
 60 O     0.00000   -0.00792    0.02706
 61 Mo    0.00000   -0.01818    0.00806
 62 Mo    0.00000   -0.03086   -0.00891
 63 O     0.00408   -0.01594    0.00151
 64 O    -0.00408   -0.01594    0.00151
 65 O    -0.00000    0.02534   -0.04548
 66 O    -0.00000    0.00796    0.03355
 67 Mo   -0.00000    0.02235   -0.06070
 68 Mo    0.00000   -0.05523    0.06526
 69 O     0.00819    0.00054    0.02554
 70 O    -0.00819    0.00054    0.02554
 71 O     0.00000   -0.01966    0.02292
 72 N     0.00000   -0.39062   -1.11731
 73 N    -0.00000    0.15390    0.85333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.665367   24.959725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.007904   26.007435    ( 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  06:44:05  -2.92   +inf  -629.742922    3      1      
iter:   2  06:46:29  -3.70  -3.61  -629.749205    3      1      
iter:   3  06:48:53  -4.12  -2.98  -629.742857    3      1      
iter:   4  06:51:18  -4.50  -3.71  -629.741777    3      1      
iter:   5  06:53:43  -4.64  -3.89  -629.740701    3      1      
iter:   6  06:56:09  -4.69  -3.87  -629.741017    3      1      
iter:   7  06:58:34  -5.08  -4.25  -629.740640    2      1      
iter:   8  07:00:59  -5.39  -4.13  -629.741165    2      1      
iter:   9  07:03:24  -5.81  -4.48  -629.741073    2      1      
iter:  10  07:05:49  -6.29  -4.57  -629.740962    2      1      
iter:  11  07:08:13  -6.41  -4.37  -629.741353    3      1      
iter:  12  07:10:38  -6.74  -4.36  -629.741028    2      1      
iter:  13  07:13:03  -6.87  -4.87  -629.741059    2      1      
iter:  14  07:15:28  -7.25  -4.94  -629.740936    2      1      
iter:  15  07:17:52  -7.56  -4.81  -629.741005    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242894, -43.811560, 0.148569) |e|*Ang

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

Kinetic:       +212.268208
Potential:     -419.469098
External:        +0.000000
XC:            -434.333785
Entropy (-ST):   -1.299269
Local:          +12.443303
--------------------------
Free energy:   -630.390639
Extrapolated:  -629.741005

Fermi level: -4.71719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63749    0.06904
  0   316     -4.58891    0.04824
  0   317     -4.51196    0.02530
  0   318     -4.47015    0.01732

  1   315     -4.82017    0.32750
  1   316     -4.81089    0.31933
  1   317     -4.76491    0.27427
  1   318     -4.72818    0.23442



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76719
  1 Mo    0.00000   -0.00746   -3.09031
  2 Mo    0.00000   -0.00005    2.37098
  3 O     2.47731    0.00108   -0.42911
  4 O    -2.47731    0.00108   -0.42911
  5 O    -0.00000    0.00350    2.38237
  6 O     0.00000   -0.00074   -3.05615
  7 Mo    0.00000   -0.19276    0.14634
  8 Mo   -0.00000    0.00063   -0.73464
  9 O     2.62792    0.02546   -0.21515
 10 O    -2.62792    0.02546   -0.21515
 11 O    -0.00000    0.00685    2.34221
 12 O    -0.00000    0.01544    0.02375
 13 Mo    0.00000   -0.06793   -0.04803
 14 Mo   -0.00000    0.02437   -0.00776
 15 O     0.00951    0.00670    0.02569
 16 O    -0.00951    0.00670    0.02569
 17 O     0.00000   -0.03888    0.36085
 18 O    -0.00000    0.00275    0.01582
 19 Mo   -0.00000    0.01030    0.00056
 20 Mo   -0.00000    0.21204   -0.44203
 21 O    -0.14208    0.11428    0.17054
 22 O     0.14208    0.11428    0.17054
 23 O     0.00000   -0.03263    0.03785
 24 O     0.00000   -0.00233    0.76489
 25 Mo   -0.00000    0.00149   -3.09080
 26 Mo    0.00000   -0.00336    2.36342
 27 O     2.47627   -0.00082   -0.42927
 28 O    -2.47627   -0.00082   -0.42927
 29 O    -0.00000    0.00966    2.37379
 30 O     0.00000   -0.00711   -3.02173
 31 Mo   -0.00000    0.20827    0.14592
 32 Mo    0.00000   -0.01441   -0.59268
 33 O     2.62791   -0.02104   -0.21576
 34 O    -2.62791   -0.02104   -0.21576
 35 O    -0.00000    0.06647    2.30553
 36 O     0.00000   -0.02044    0.03992
 37 Mo   -0.00000    0.06256   -0.03136
 38 Mo    0.00000   -0.00669   -0.00474
 39 O    -0.00402   -0.00839    0.01823
 40 O     0.00402   -0.00839    0.01823
 41 O    -0.00000    0.00582   -0.03020
 42 O     0.00000   -0.00645    0.01391
 43 Mo    0.00000   -0.03275   -0.04092
 44 Mo   -0.00000    0.02181   -0.03292
 45 O    -0.04551   -0.06744    0.05175
 46 O     0.04551   -0.06744    0.05175
 47 O     0.00000   -0.02669    0.05100
 48 O    -0.00000    0.00293    0.76425
 49 Mo    0.00000   -0.00083   -3.08265
 50 Mo   -0.00000    0.00313    2.36476
 51 O     2.46551    0.00012   -0.43072
 52 O    -2.46551    0.00012   -0.43072
 53 O     0.00000   -0.00335    2.37309
 54 O    -0.00000    0.00586   -3.02398
 55 Mo   -0.00000    0.00194    0.38587
 56 Mo   -0.00000    0.01040   -0.60011
 57 O     2.61103    0.00295   -0.24360
 58 O    -2.61103    0.00295   -0.24360
 59 O     0.00000   -0.06172    2.31834
 60 O     0.00000   -0.00775    0.02706
 61 Mo    0.00000   -0.01826    0.00863
 62 Mo    0.00000   -0.03105   -0.00868
 63 O     0.00331   -0.01588    0.00121
 64 O    -0.00331   -0.01588    0.00121
 65 O    -0.00000    0.02509   -0.04456
 66 O    -0.00000    0.00834    0.03295
 67 Mo   -0.00000    0.02259   -0.05994
 68 Mo    0.00000   -0.05551    0.06537
 69 O     0.00675    0.00061    0.02636
 70 O    -0.00675    0.00061    0.02636
 71 O     0.00000   -0.01912    0.02283
 72 N     0.00000   -0.32838   -1.02945
 73 N    -0.00000    0.16435    0.73985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.673697   24.961664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.029992   26.005567    ( 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  07:31:48  -2.94   +inf  -629.750155    3      1      
iter:   2  07:34:13  -3.49  -3.14  -629.882018    3      1      
iter:   3  07:36:36  -3.86  -2.48  -629.743474    3      1      
iter:   4  07:38:58  -4.26  -3.29  -629.738930    3      1      
iter:   5  07:41:20  -4.57  -3.98  -629.737498    3      1      
iter:   6  07:43:42  -4.64  -3.95  -629.737431    3      1      
iter:   7  07:46:05  -5.07  -4.11  -629.737392    2      1      
iter:   8  07:48:27  -5.31  -4.06  -629.738210    2      1      
iter:   9  07:50:50  -5.73  -4.35  -629.737737    2      1      
iter:  10  07:53:11  -5.99  -4.29  -629.737943    3      1      
iter:  11  07:55:33  -6.40  -4.38  -629.738097    2      1      
iter:  12  07:57:55  -6.70  -4.49  -629.737934    2      1      
iter:  13  08:00:17  -6.77  -4.73  -629.737848    2      1      
iter:  14  08:02:40  -6.99  -4.96  -629.737814    2      1      
iter:  15  08:05:02  -7.03  -4.83  -629.738303    2      1      
iter:  16  08:07:24  -7.09  -4.30  -629.737815    2      1      
iter:  17  08:09:47  -7.70  -4.82  -629.737884    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242908, -43.807697, 0.148150) |e|*Ang

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

Kinetic:       +212.132676
Potential:     -419.358161
External:        +0.000000
XC:            -434.306564
Entropy (-ST):   -1.299214
Local:          +12.443771
--------------------------
Free energy:   -630.387491
Extrapolated:  -629.737884

Fermi level: -4.71753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63775    0.06900
  0   316     -4.58927    0.04825
  0   317     -4.51231    0.02530
  0   318     -4.47016    0.01727

  1   315     -4.82036    0.32738
  1   316     -4.81128    0.31938
  1   317     -4.76531    0.27433
  1   318     -4.72858    0.23449



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76707
  1 Mo    0.00000   -0.00747   -3.09003
  2 Mo    0.00000   -0.00006    2.37142
  3 O     2.47758    0.00108   -0.42906
  4 O    -2.47758    0.00108   -0.42906
  5 O    -0.00000    0.00349    2.38244
  6 O     0.00000   -0.00075   -3.05551
  7 Mo    0.00000   -0.19278    0.14658
  8 Mo   -0.00000    0.00061   -0.73431
  9 O     2.62766    0.02547   -0.21498
 10 O    -2.62766    0.02547   -0.21498
 11 O    -0.00000    0.00685    2.34215
 12 O    -0.00000    0.01543    0.02402
 13 Mo    0.00000   -0.06857   -0.04865
 14 Mo   -0.00000    0.02446   -0.00792
 15 O     0.00962    0.00682    0.02595
 16 O    -0.00962    0.00682    0.02595
 17 O     0.00000   -0.03849    0.36336
 18 O    -0.00000    0.00279    0.01539
 19 Mo   -0.00000    0.00964    0.00121
 20 Mo   -0.00000    0.21177   -0.44818
 21 O    -0.14359    0.11550    0.17175
 22 O     0.14359    0.11550    0.17175
 23 O     0.00000   -0.03304    0.03770
 24 O     0.00000   -0.00234    0.76475
 25 Mo   -0.00000    0.00150   -3.09052
 26 Mo    0.00000   -0.00335    2.36387
 27 O     2.47654   -0.00083   -0.42923
 28 O    -2.47654   -0.00083   -0.42923
 29 O    -0.00000    0.00963    2.37381
 30 O     0.00000   -0.00709   -3.02107
 31 Mo   -0.00000    0.20827    0.14619
 32 Mo    0.00000   -0.01439   -0.59232
 33 O     2.62765   -0.02107   -0.21558
 34 O    -2.62765   -0.02107   -0.21558
 35 O    -0.00000    0.06645    2.30538
 36 O     0.00000   -0.02060    0.04034
 37 Mo   -0.00000    0.06325   -0.03212
 38 Mo    0.00000   -0.00681   -0.00483
 39 O    -0.00390   -0.00846    0.01849
 40 O     0.00390   -0.00846    0.01849
 41 O    -0.00000    0.00592   -0.03086
 42 O     0.00000   -0.00651    0.01438
 43 Mo    0.00000   -0.03206   -0.04141
 44 Mo   -0.00000    0.02178   -0.03280
 45 O    -0.04517   -0.06815    0.05096
 46 O     0.04517   -0.06815    0.05096
 47 O     0.00000   -0.02631    0.05070
 48 O    -0.00000    0.00294    0.76411
 49 Mo    0.00000   -0.00083   -3.08235
 50 Mo   -0.00000    0.00313    2.36523
 51 O     2.46577    0.00012   -0.43068
 52 O    -2.46577    0.00012   -0.43068
 53 O     0.00000   -0.00331    2.37315
 54 O    -0.00000    0.00586   -3.02330
 55 Mo   -0.00000    0.00197    0.38607
 56 Mo   -0.00000    0.01039   -0.59977
 57 O     2.61079    0.00297   -0.24343
 58 O    -2.61079    0.00297   -0.24343
 59 O     0.00000   -0.06171    2.31817
 60 O     0.00000   -0.00749    0.02736
 61 Mo    0.00000   -0.01847    0.00832
 62 Mo    0.00000   -0.03104   -0.00890
 63 O     0.00370   -0.01590    0.00156
 64 O    -0.00370   -0.01590    0.00156
 65 O    -0.00000    0.02511   -0.04541
 66 O    -0.00000    0.00837    0.03364
 67 Mo   -0.00000    0.02292   -0.06030
 68 Mo    0.00000   -0.05551    0.06680
 69 O     0.00752    0.00083    0.02578
 70 O    -0.00752    0.00083    0.02578
 71 O     0.00000   -0.01943    0.02191
 72 N     0.00000   -0.33448   -0.89776
 73 N    -0.00000    0.12980    0.62011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.681621   24.964662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.052778   26.004100    ( 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  08:17:48  -2.92   +inf  -629.739701    3      1      
iter:   2  08:20:15  -3.63  -3.44  -629.770102    3      1      
iter:   3  08:22:43  -4.01  -2.75  -629.736498    3      1      
iter:   4  08:25:12  -4.39  -3.87  -629.735425    2      1      
iter:   5  08:27:41  -4.56  -3.84  -629.734865    3      1      
iter:   6  08:30:08  -4.73  -3.69  -629.735013    2      1      
iter:   7  08:32:34  -5.14  -4.22  -629.734822    2      1      
iter:   8  08:35:02  -5.31  -4.14  -629.735369    2      1      
iter:   9  08:37:31  -5.80  -4.47  -629.735164    2      1      
iter:  10  08:40:00  -6.17  -4.56  -629.735437    2      1      
iter:  11  08:42:22  -6.31  -4.40  -629.735357    2      1      
iter:  12  08:44:44  -6.57  -4.51  -629.735079    2      1      
iter:  13  08:47:07  -7.16  -4.63  -629.735184    2      1      
iter:  14  08:49:29  -7.28  -4.98  -629.735108    2      1      
iter:  15  08:51:50  -7.34  -4.87  -629.735199    2      1      
iter:  16  08:54:12  -7.61  -5.18  -629.735145    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242900, -43.804402, 0.147755) |e|*Ang

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

Kinetic:       +212.011532
Potential:     -419.260437
External:        +0.000000
XC:            -434.280675
Entropy (-ST):   -1.299256
Local:          +12.444063
--------------------------
Free energy:   -630.384773
Extrapolated:  -629.735145

Fermi level: -4.71770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63786    0.06897
  0   316     -4.58956    0.04829
  0   317     -4.51251    0.02530
  0   318     -4.47032    0.01727

  1   315     -4.82059    0.32742
  1   316     -4.81135    0.31929
  1   317     -4.76546    0.27430
  1   318     -4.72882    0.23456



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.76712
  1 Mo    0.00000   -0.00749   -3.08929
  2 Mo    0.00000   -0.00005    2.37205
  3 O     2.47783    0.00107   -0.42872
  4 O    -2.47783    0.00107   -0.42872
  5 O    -0.00000    0.00350    2.38283
  6 O     0.00000   -0.00073   -3.05516
  7 Mo    0.00000   -0.19278    0.14660
  8 Mo   -0.00000    0.00059   -0.73427
  9 O     2.62771    0.02546   -0.21476
 10 O    -2.62771    0.02546   -0.21476
 11 O    -0.00000    0.00684    2.34189
 12 O    -0.00000    0.01539    0.02434
 13 Mo    0.00000   -0.06924   -0.04906
 14 Mo   -0.00000    0.02447   -0.00802
 15 O     0.00959    0.00690    0.02568
 16 O    -0.00959    0.00690    0.02568
 17 O     0.00000   -0.03766    0.36680
 18 O    -0.00000    0.00279    0.01504
 19 Mo   -0.00000    0.01010    0.00177
 20 Mo   -0.00000    0.20954   -0.45700
 21 O    -0.14539    0.11676    0.17311
 22 O     0.14539    0.11676    0.17311
 23 O     0.00000   -0.03320    0.03709
 24 O     0.00000   -0.00234    0.76480
 25 Mo   -0.00000    0.00153   -3.08976
 26 Mo    0.00000   -0.00335    2.36452
 27 O     2.47678   -0.00082   -0.42889
 28 O    -2.47678   -0.00082   -0.42889
 29 O    -0.00000    0.00961    2.37418
 30 O     0.00000   -0.00711   -3.02072
 31 Mo   -0.00000    0.20829    0.14619
 32 Mo    0.00000   -0.01441   -0.59230
 33 O     2.62766   -0.02105   -0.21537
 34 O    -2.62766   -0.02105   -0.21537
 35 O    -0.00000    0.06644    2.30498
 36 O     0.00000   -0.02072    0.04036
 37 Mo   -0.00000    0.06398   -0.03284
 38 Mo    0.00000   -0.00679   -0.00485
 39 O    -0.00391   -0.00856    0.01824
 40 O     0.00391   -0.00856    0.01824
 41 O    -0.00000    0.00609   -0.03088
 42 O     0.00000   -0.00659    0.01428
 43 Mo    0.00000   -0.03219   -0.04196
 44 Mo   -0.00000    0.02191   -0.03455
 45 O    -0.04543   -0.06892    0.05091
 46 O     0.04543   -0.06892    0.05091
 47 O     0.00000   -0.02629    0.05072
 48 O    -0.00000    0.00295    0.76414
 49 Mo    0.00000   -0.00083   -3.08160
 50 Mo   -0.00000    0.00312    2.36585
 51 O     2.46601    0.00012   -0.43034
 52 O    -2.46601    0.00012   -0.43034
 53 O     0.00000   -0.00330    2.37352
 54 O    -0.00000    0.00585   -3.02297
 55 Mo   -0.00000    0.00196    0.38608
 56 Mo   -0.00000    0.01042   -0.59977
 57 O     2.61080    0.00296   -0.24320
 58 O    -2.61080    0.00296   -0.24320
 59 O     0.00000   -0.06172    2.31780
 60 O     0.00000   -0.00723    0.02740
 61 Mo    0.00000   -0.01853    0.00827
 62 Mo    0.00000   -0.03104   -0.00906
 63 O     0.00350   -0.01586    0.00113
 64 O    -0.00350   -0.01586    0.00113
 65 O    -0.00000    0.02501   -0.04586
 66 O    -0.00000    0.00849    0.03356
 67 Mo   -0.00000    0.02301   -0.06028
 68 Mo    0.00000   -0.05563    0.06713
 69 O     0.00759    0.00096    0.02559
 70 O    -0.00759    0.00096    0.02559
 71 O     0.00000   -0.01961    0.02160
 72 N     0.00000   -0.31133   -0.76123
 73 N    -0.00000    0.19224    0.53531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.689451   24.969959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079605   26.003324    ( 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  09:07:40  -2.76   +inf  -629.751826    3      1      
iter:   2  09:10:06  -3.26  -3.04  -630.049269    3      1      
iter:   3  09:12:31  -3.63  -2.32  -629.733847    3      1      
iter:   4  09:14:57  -4.10  -3.63  -629.733857    3      1      
iter:   5  09:17:24  -4.40  -3.69  -629.731585    3      1      
iter:   6  09:19:50  -4.49  -3.83  -629.731472    3      1      
iter:   7  09:22:14  -4.88  -3.99  -629.731696    2      1      
iter:   8  09:24:39  -5.11  -4.10  -629.732232    2      1      
iter:   9  09:27:03  -5.41  -4.45  -629.731898    2      1      
iter:  10  09:29:27  -5.89  -4.31  -629.732244    2      1      
iter:  11  09:31:52  -6.10  -4.26  -629.732625    2      1      
iter:  12  09:34:17  -6.43  -4.10  -629.731882    2      1      
iter:  13  09:36:41  -6.51  -4.68  -629.731891    2      1      
iter:  14  09:39:04  -6.83  -4.72  -629.731901    2      1      
iter:  15  09:41:28  -7.15  -4.67  -629.732004    2      1      
iter:  16  09:43:51  -7.25  -4.98  -629.732004    2      1      
iter:  17  09:46:13  -7.82  -4.97  -629.731963    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242883, -43.801381, 0.148034) |e|*Ang

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

Kinetic:       +211.865071
Potential:     -419.142618
External:        +0.000000
XC:            -434.248028
Entropy (-ST):   -1.299228
Local:          +12.443226
--------------------------
Free energy:   -630.381577
Extrapolated:  -629.731963

Fermi level: -4.71752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63780    0.06903
  0   316     -4.58941    0.04830
  0   317     -4.51238    0.02531
  0   318     -4.47043    0.01732

  1   315     -4.82056    0.32755
  1   316     -4.81114    0.31925
  1   317     -4.76529    0.27431
  1   318     -4.72861    0.23453



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76683
  1 Mo    0.00000   -0.00754   -3.09007
  2 Mo    0.00000   -0.00006    2.37135
  3 O     2.47776    0.00107   -0.42895
  4 O    -2.47776    0.00107   -0.42895
  5 O    -0.00000    0.00351    2.38268
  6 O     0.00000   -0.00073   -3.05584
  7 Mo    0.00000   -0.19279    0.14685
  8 Mo   -0.00000    0.00058   -0.73412
  9 O     2.62810    0.02547   -0.21454
 10 O    -2.62810    0.02547   -0.21454
 11 O    -0.00000    0.00683    2.34238
 12 O    -0.00000    0.01534    0.02499
 13 Mo    0.00000   -0.07043   -0.04822
 14 Mo   -0.00000    0.02447   -0.00736
 15 O     0.00960    0.00699    0.02640
 16 O    -0.00960    0.00699    0.02640
 17 O     0.00000   -0.03570    0.37327
 18 O    -0.00000    0.00270    0.01505
 19 Mo   -0.00000    0.01048    0.00302
 20 Mo   -0.00000    0.20438   -0.47060
 21 O    -0.14813    0.11843    0.17533
 22 O     0.14813    0.11843    0.17533
 23 O     0.00000   -0.03329    0.03605
 24 O     0.00000   -0.00234    0.76449
 25 Mo   -0.00000    0.00157   -3.09054
 26 Mo    0.00000   -0.00334    2.36384
 27 O     2.47671   -0.00082   -0.42913
 28 O    -2.47671   -0.00082   -0.42913
 29 O    -0.00000    0.00960    2.37391
 30 O     0.00000   -0.00710   -3.02138
 31 Mo   -0.00000    0.20828    0.14647
 32 Mo    0.00000   -0.01441   -0.59203
 33 O     2.62803   -0.02107   -0.21517
 34 O    -2.62803   -0.02107   -0.21517
 35 O    -0.00000    0.06641    2.30539
 36 O     0.00000   -0.02085    0.04082
 37 Mo   -0.00000    0.06555   -0.03290
 38 Mo    0.00000   -0.00678   -0.00425
 39 O    -0.00388   -0.00866    0.01899
 40 O     0.00388   -0.00866    0.01899
 41 O    -0.00000    0.00602   -0.03021
 42 O     0.00000   -0.00676    0.01493
 43 Mo    0.00000   -0.03222   -0.04147
 44 Mo   -0.00000    0.02163   -0.03574
 45 O    -0.04703   -0.07043    0.05287
 46 O     0.04703   -0.07043    0.05287
 47 O     0.00000   -0.02564    0.05023
 48 O    -0.00000    0.00293    0.76382
 49 Mo    0.00000   -0.00081   -3.08238
 50 Mo   -0.00000    0.00312    2.36518
 51 O     2.46594    0.00012   -0.43057
 52 O    -2.46594    0.00012   -0.43057
 53 O     0.00000   -0.00331    2.37334
 54 O    -0.00000    0.00584   -3.02362
 55 Mo   -0.00000    0.00198    0.38635
 56 Mo   -0.00000    0.01046   -0.59965
 57 O     2.61119    0.00298   -0.24299
 58 O    -2.61119    0.00298   -0.24299
 59 O     0.00000   -0.06168    2.31826
 60 O     0.00000   -0.00681    0.02801
 61 Mo    0.00000   -0.01871    0.00930
 62 Mo    0.00000   -0.03108   -0.00855
 63 O     0.00357   -0.01584    0.00182
 64 O    -0.00357   -0.01584    0.00182
 65 O    -0.00000    0.02484   -0.04557
 66 O    -0.00000    0.00866    0.03445
 67 Mo   -0.00000    0.02330   -0.05995
 68 Mo    0.00000   -0.05602    0.06643
 69 O     0.00749    0.00099    0.02590
 70 O    -0.00749    0.00099    0.02590
 71 O     0.00000   -0.02045    0.02035
 72 N     0.00000   -0.24089   -0.69722
 73 N    -0.00000    0.06514    0.44406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.698222   24.974531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.105576   26.002103    ( 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  09:53:00  -2.78   +inf  -629.765712    3      1      
iter:   2  09:55:25  -3.08  -2.86  -630.457659    3      1      
iter:   3  09:57:51  -3.43  -2.15  -629.733031    3      1      
iter:   4  10:00:16  -3.88  -3.20  -629.728239    3      1      
iter:   5  10:02:41  -4.36  -3.82  -629.726982    3      1      
iter:   6  10:05:07  -4.43  -4.11  -629.726185    3      1      
iter:   7  10:07:33  -4.78  -4.02  -629.726220    3      1      
iter:   8  10:09:58  -5.03  -4.11  -629.726954    2      1      
iter:   9  10:12:23  -5.44  -4.24  -629.726310    2      1      
iter:  10  10:14:49  -5.79  -4.16  -629.726492    3      1      
iter:  11  10:17:14  -5.90  -4.15  -629.726990    3      1      
iter:  12  10:19:40  -6.37  -4.26  -629.726701    2      1      
iter:  13  10:22:06  -6.57  -4.60  -629.726591    2      1      
iter:  14  10:24:31  -6.68  -4.86  -629.726406    2      1      
iter:  15  10:26:56  -6.86  -4.53  -629.726667    2      1      
iter:  16  10:29:21  -7.08  -4.58  -629.726662    2      1      
iter:  17  10:31:46  -7.45  -4.78  -629.726501    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242886, -43.799015, 0.148288) |e|*Ang

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

Kinetic:       +211.704060
Potential:     -419.010918
External:        +0.000000
XC:            -434.215249
Entropy (-ST):   -1.299301
Local:          +12.445256
--------------------------
Free energy:   -630.376152
Extrapolated:  -629.726501

Fermi level: -4.71717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63736    0.06898
  0   316     -4.58928    0.04839
  0   317     -4.51208    0.02532
  0   318     -4.47005    0.01731

  1   315     -4.82030    0.32762
  1   316     -4.81064    0.31912
  1   317     -4.76493    0.27430
  1   318     -4.72839    0.23468



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76669
  1 Mo    0.00000   -0.00758   -3.09013
  2 Mo    0.00000   -0.00006    2.37172
  3 O     2.47810    0.00106   -0.42889
  4 O    -2.47810    0.00106   -0.42889
  5 O    -0.00000    0.00351    2.38334
  6 O     0.00000   -0.00073   -3.05523
  7 Mo    0.00000   -0.19274    0.14714
  8 Mo   -0.00000    0.00056   -0.73371
  9 O     2.62810    0.02548   -0.21453
 10 O    -2.62810    0.02548   -0.21453
 11 O    -0.00000    0.00683    2.34252
 12 O    -0.00000    0.01532    0.02565
 13 Mo    0.00000   -0.07143   -0.04903
 14 Mo   -0.00000    0.02448   -0.00813
 15 O     0.00946    0.00704    0.02649
 16 O    -0.00946    0.00704    0.02649
 17 O     0.00000   -0.03454    0.37837
 18 O    -0.00000    0.00268    0.01444
 19 Mo   -0.00000    0.01101    0.00667
 20 Mo   -0.00000    0.20051   -0.48093
 21 O    -0.15055    0.11989    0.17841
 22 O     0.15055    0.11989    0.17841
 23 O     0.00000   -0.03369    0.03691
 24 O     0.00000   -0.00234    0.76431
 25 Mo   -0.00000    0.00161   -3.09060
 26 Mo    0.00000   -0.00333    2.36421
 27 O     2.47706   -0.00081   -0.42907
 28 O    -2.47706   -0.00081   -0.42907
 29 O    -0.00000    0.00957    2.37447
 30 O     0.00000   -0.00711   -3.02078
 31 Mo   -0.00000    0.20824    0.14677
 32 Mo    0.00000   -0.01444   -0.59167
 33 O     2.62800   -0.02108   -0.21517
 34 O    -2.62800   -0.02108   -0.21517
 35 O    -0.00000    0.06637    2.30544
 36 O     0.00000   -0.02104    0.04110
 37 Mo   -0.00000    0.06679   -0.03433
 38 Mo    0.00000   -0.00666   -0.00487
 39 O    -0.00399   -0.00871    0.01909
 40 O     0.00399   -0.00871    0.01909
 41 O    -0.00000    0.00623   -0.03036
 42 O     0.00000   -0.00681    0.01465
 43 Mo    0.00000   -0.03248   -0.03926
 44 Mo   -0.00000    0.02188   -0.03567
 45 O    -0.04779   -0.07158    0.05411
 46 O     0.04779   -0.07158    0.05411
 47 O     0.00000   -0.02554    0.05151
 48 O    -0.00000    0.00293    0.76364
 49 Mo    0.00000   -0.00080   -3.08243
 50 Mo   -0.00000    0.00311    2.36555
 51 O     2.46629    0.00012   -0.43051
 52 O    -2.46629    0.00012   -0.43051
 53 O     0.00000   -0.00329    2.37394
 54 O    -0.00000    0.00584   -3.02302
 55 Mo   -0.00000    0.00199    0.38670
 56 Mo   -0.00000    0.01051   -0.59936
 57 O     2.61117    0.00298   -0.24299
 58 O    -2.61117    0.00298   -0.24299
 59 O     0.00000   -0.06166    2.31836
 60 O     0.00000   -0.00644    0.02835
 61 Mo    0.00000   -0.01886    0.00873
 62 Mo    0.00000   -0.03119   -0.00929
 63 O     0.00327   -0.01582    0.00166
 64 O    -0.00327   -0.01582    0.00166
 65 O    -0.00000    0.02464   -0.04624
 66 O    -0.00000    0.00876    0.03431
 67 Mo   -0.00000    0.02354   -0.05707
 68 Mo    0.00000   -0.05616    0.06871
 69 O     0.00736    0.00121    0.02615
 70 O    -0.00736    0.00121    0.02615
 71 O     0.00000   -0.02059    0.02153
 72 N     0.00000   -0.19432   -0.59930
 73 N    -0.00000    0.02480    0.25356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.707628   24.981972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.136364   26.001727    ( 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  10:38:16  -2.63   +inf  -629.806584    3      1      
iter:   2  10:40:40  -2.75  -2.68  -631.577802    3      1      
iter:   3  10:43:04  -3.10  -1.95  -629.732621    4      1      
iter:   4  10:45:28  -3.57  -3.08  -629.724917    3      1      
iter:   5  10:47:52  -4.13  -3.56  -629.722736    3      1      
iter:   6  10:50:15  -4.27  -3.92  -629.721379    3      1      
iter:   7  10:52:38  -4.55  -3.97  -629.721263    3      1      
iter:   8  10:55:01  -4.77  -4.07  -629.722198    3      1      
iter:   9  10:57:22  -5.26  -4.04  -629.720740    2      1      
iter:  10  10:59:45  -5.53  -3.79  -629.721436    3      1      
iter:  11  11:02:09  -5.49  -4.02  -629.722476    3      1      
iter:  12  11:04:32  -5.93  -3.97  -629.721751    2      1      
iter:  13  11:06:55  -6.28  -4.47  -629.721749    2      1      
iter:  14  11:09:17  -6.50  -4.51  -629.721452    2      1      
iter:  15  11:11:39  -6.62  -4.59  -629.721658    2      1      
iter:  16  11:14:01  -6.90  -4.54  -629.721631    2      1      
iter:  17  11:16:23  -7.07  -4.70  -629.721411    2      1      
iter:  18  11:18:46  -7.19  -4.51  -629.721593    2      1      
iter:  19  11:21:09  -7.27  -5.01  -629.721622    2      1      
iter:  20  11:23:32  -7.15  -5.03  -629.721751    2      1      
iter:  21  11:25:46  -7.22  -4.64  -629.721660    2      1      
iter:  22  11:27:59  -7.29  -4.74  -629.721576    2      1      
iter:  23  11:30:12  -7.60  -4.79  -629.721722    2      1      

Converged after 23 iterations.

Dipole moment: (-59.242913, -43.795214, 0.149608) |e|*Ang

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

Kinetic:       +211.545325
Potential:     -418.884356
External:        +0.000000
XC:            -434.178308
Entropy (-ST):   -1.298782
Local:          +12.445008
--------------------------
Free energy:   -630.371113
Extrapolated:  -629.721722

Fermi level: -4.71677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63736    0.06918
  0   316     -4.58802    0.04806
  0   317     -4.51152    0.02529
  0   318     -4.46945    0.01728

  1   315     -4.81940    0.32720
  1   316     -4.81080    0.31963
  1   317     -4.76484    0.27462
  1   318     -4.72733    0.23394



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76746
  1 Mo    0.00000   -0.00765   -3.09139
  2 Mo    0.00000   -0.00006    2.36945
  3 O     2.47631    0.00106   -0.42952
  4 O    -2.47631    0.00106   -0.42952
  5 O    -0.00000    0.00352    2.38228
  6 O     0.00000   -0.00073   -3.05633
  7 Mo    0.00000   -0.19286    0.14580
  8 Mo   -0.00000    0.00055   -0.73615
  9 O     2.62784    0.02549   -0.21540
 10 O    -2.62784    0.02549   -0.21540
 11 O    -0.00000    0.00684    2.34232
 12 O    -0.00000    0.01522    0.02532
 13 Mo    0.00000   -0.07290   -0.05027
 14 Mo   -0.00000    0.02451   -0.00909
 15 O     0.00982    0.00727    0.02555
 16 O    -0.00982    0.00727    0.02555
 17 O     0.00000   -0.03269    0.38440
 18 O    -0.00000    0.00280    0.01442
 19 Mo   -0.00000    0.01110    0.00643
 20 Mo   -0.00000    0.19333   -0.50026
 21 O    -0.15372    0.12300    0.18052
 22 O     0.15372    0.12300    0.18052
 23 O     0.00000   -0.03452    0.03753
 24 O     0.00000   -0.00234    0.76507
 25 Mo   -0.00000    0.00167   -3.09183
 26 Mo    0.00000   -0.00336    2.36197
 27 O     2.47526   -0.00081   -0.42971
 28 O    -2.47526   -0.00081   -0.42971
 29 O    -0.00000    0.00952    2.37336
 30 O     0.00000   -0.00704   -3.02198
 31 Mo   -0.00000    0.20837    0.14544
 32 Mo    0.00000   -0.01443   -0.59382
 33 O     2.62770   -0.02111   -0.21607
 34 O    -2.62770   -0.02111   -0.21607
 35 O    -0.00000    0.06645    2.30523
 36 O     0.00000   -0.02141    0.04075
 37 Mo   -0.00000    0.06863   -0.03651
 38 Mo    0.00000   -0.00661   -0.00693
 39 O    -0.00360   -0.00898    0.01828
 40 O     0.00360   -0.00898    0.01828
 41 O    -0.00000    0.00608   -0.03117
 42 O     0.00000   -0.00719    0.01584
 43 Mo    0.00000   -0.03238   -0.04172
 44 Mo   -0.00000    0.02271   -0.03641
 45 O    -0.04854   -0.07466    0.05407
 46 O     0.04854   -0.07466    0.05407
 47 O     0.00000   -0.02673    0.05229
 48 O    -0.00000    0.00293    0.76438
 49 Mo    0.00000   -0.00078   -3.08366
 50 Mo   -0.00000    0.00314    2.36332
 51 O     2.46449    0.00012   -0.43116
 52 O    -2.46449    0.00012   -0.43116
 53 O     0.00000   -0.00326    2.37289
 54 O    -0.00000    0.00576   -3.02423
 55 Mo   -0.00000    0.00200    0.38548
 56 Mo   -0.00000    0.01053   -0.60165
 57 O     2.61086    0.00300   -0.24385
 58 O    -2.61086    0.00300   -0.24385
 59 O     0.00000   -0.06174    2.31818
 60 O     0.00000   -0.00574    0.02806
 61 Mo    0.00000   -0.01896    0.00822
 62 Mo    0.00000   -0.03135   -0.01136
 63 O     0.00366   -0.01581    0.00100
 64 O    -0.00366   -0.01581    0.00100
 65 O    -0.00000    0.02430   -0.04836
 66 O    -0.00000    0.00903    0.03536
 67 Mo   -0.00000    0.02366   -0.06067
 68 Mo    0.00000   -0.05570    0.07116
 69 O     0.00854    0.00175    0.02469
 70 O    -0.00854    0.00175    0.02469
 71 O     0.00000   -0.01901    0.02167
 72 N     0.00000   -0.17374   -0.41690
 73 N     0.00000   -0.02856    0.18862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.717155   24.990007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.169932   26.001517    ( 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  11:35:25  -2.56   +inf  -629.729651    3      1      
iter:   2  11:37:51  -3.02  -2.86  -630.297112    3      1      
iter:   3  11:40:17  -3.38  -2.25  -629.723852    3      1      
iter:   4  11:42:43  -3.91  -3.14  -629.717771    3      1      
iter:   5  11:45:10  -4.09  -3.74  -629.714889    3      1      
iter:   6  11:47:39  -4.30  -3.61  -629.714276    3      1      
iter:   7  11:50:06  -4.60  -3.71  -629.715298    3      1      
iter:   8  11:52:31  -4.92  -4.07  -629.714356    2      1      
