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

User:   hao@node061.cluster
Date:   Thu Dec  2 09:54:06 2021
Arch:   x86_64
Pid:    54867
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: 159.34 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       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    1.422026   24.729330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.515182   25.840141    ( 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  09:57:45  +0.95   +inf  -760.770460    3      1      
iter:   2  10:00:19  +0.14  -0.94  -719.575936    36     1      
iter:   3  10:02:56  +0.45  -0.99  -646.725723    38     1      
iter:   4  10:05:31  +0.36  -1.21  -828.016161    36     1      
iter:   5  10:08:06  -0.41  -0.90  -647.868158    35     1      
iter:   6  10:10:40  -0.56  -1.30  -632.283850    3      1      
iter:   7  10:13:15  -1.16  -1.41  -630.617014    34     1      
iter:   8  10:15:47  -1.65  -1.44  -630.513886    4      1      
iter:   9  10:18:22  -1.31  -1.46  -631.515934    38     1      
iter:  10  10:20:56  -1.52  -1.55  -632.166504    2      1      
iter:  11  10:23:31  -1.58  -1.65  -631.818005    3      1      
iter:  12  10:26:05  -1.81  -1.71  -629.988920    3      1      
iter:  13  10:28:40  -1.74  -2.01  -629.881038    3      1      
iter:  14  10:31:12  -1.93  -2.28  -629.913277    4      1      
iter:  15  10:33:46  -2.43  -2.39  -629.866595    3      1      
iter:  16  10:36:22  -2.87  -2.45  -629.843241    3      1      
iter:  17  10:38:56  -3.07  -2.48  -629.823781    3      1      
iter:  18  10:41:31  -3.20  -2.58  -629.885125    3      1      
iter:  19  10:44:06  -3.16  -2.45  -629.836482    3      1      
iter:  20  10:46:41  -3.32  -2.78  -629.834804    2      1      
iter:  21  10:49:16  -3.79  -3.01  -629.834725    2      1      
iter:  22  10:51:51  -3.98  -3.09  -629.835982    3      1      
iter:  23  10:53:54  -4.52  -3.18  -629.832815    3      1      
iter:  24  10:55:53  -4.83  -3.28  -629.835297    2      1      
iter:  25  10:57:52  -4.75  -3.24  -629.830756    3      1      
iter:  26  10:59:51  -4.88  -3.40  -629.831334    3      1      
iter:  27  11:01:50  -5.17  -3.47  -629.831114    2      1      
iter:  28  11:03:48  -5.35  -3.53  -629.830794    2      1      
iter:  29  11:05:47  -5.54  -3.56  -629.832112    2      1      
iter:  30  11:07:46  -5.65  -3.56  -629.831369    2      1      
iter:  31  11:09:45  -5.94  -3.66  -629.832225    2      1      
iter:  32  11:11:43  -5.89  -3.66  -629.832170    2      1      
iter:  33  11:13:42  -5.71  -3.71  -629.831983    3      1      
iter:  34  11:15:41  -5.93  -3.93  -629.831997    2      1      
iter:  35  11:17:39  -6.01  -3.99  -629.831278    2      1      
iter:  36  11:19:39  -6.60  -4.10  -629.831677    2      1      
iter:  37  11:21:37  -6.65  -4.27  -629.831462    2      1      
iter:  38  11:23:37  -6.78  -4.29  -629.831531    2      1      
iter:  39  11:25:36  -7.04  -4.34  -629.831654    2      1      
iter:  40  11:27:34  -7.24  -4.51  -629.831678    2      1      
iter:  41  11:29:33  -7.16  -4.57  -629.831777    2      1      
iter:  42  11:31:31  -7.43  -4.61  -629.831547    2      1      

Converged after 42 iterations.

Dipole moment: (-59.243643, -43.888236, 0.042050) |e|*Ang

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

Kinetic:       +211.663808
Potential:     -418.932228
External:        +0.000000
XC:            -434.381115
Entropy (-ST):   -1.303838
Local:          +12.469906
--------------------------
Free energy:   -630.483466
Extrapolated:  -629.831547

Fermi level: -4.81941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73842    0.06842
  0   316     -4.69173    0.04847
  0   317     -4.61270    0.02496
  0   318     -4.57224    0.01730

  1   315     -4.92252    0.32761
  1   316     -4.91367    0.31983
  1   317     -4.86488    0.27188
  1   318     -4.83242    0.23665



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76982
  1 Mo    0.00000   -0.00711   -3.09212
  2 Mo    0.00000   -0.00016    2.37006
  3 O     2.47833    0.00117   -0.42879
  4 O    -2.47833    0.00117   -0.42879
  5 O    -0.00000    0.00359    2.37690
  6 O     0.00000   -0.00091   -3.05607
  7 Mo    0.00000   -0.19263    0.14890
  8 Mo   -0.00000    0.00091   -0.72472
  9 O     2.62587    0.02448   -0.21459
 10 O    -2.62587    0.02448   -0.21459
 11 O    -0.00000    0.00703    2.33805
 12 O    -0.00000    0.01545    0.01135
 13 Mo    0.00000   -0.00282    0.00482
 14 Mo   -0.00000    0.02302    0.00149
 15 O     0.00884    0.00045    0.01730
 16 O    -0.00884    0.00045    0.01730
 17 O     0.00000   -0.00119   -0.04241
 18 O    -0.00000    0.00253    0.02542
 19 Mo    0.00000    0.00104    0.01232
 20 Mo   -0.00000    0.06585    0.04698
 21 O    -0.04334    0.01173    0.04652
 22 O     0.04334    0.01173    0.04652
 23 O     0.00000   -0.03241   -0.00987
 24 O     0.00000   -0.00280    0.76841
 25 Mo   -0.00000    0.00090   -3.09284
 26 Mo    0.00000   -0.00328    2.36158
 27 O     2.47727   -0.00087   -0.42898
 28 O    -2.47727   -0.00087   -0.42898
 29 O    -0.00000    0.00986    2.37125
 30 O     0.00000   -0.00768   -3.02114
 31 Mo   -0.00000    0.20832    0.14852
 32 Mo    0.00000   -0.01306   -0.58181
 33 O     2.62620   -0.02046   -0.21546
 34 O    -2.62620   -0.02046   -0.21546
 35 O    -0.00000    0.06661    2.30674
 36 O     0.00000   -0.00496    0.02490
 37 Mo    0.00000    0.00189    0.01235
 38 Mo    0.00000   -0.00839    0.00395
 39 O    -0.00397   -0.00191    0.01127
 40 O     0.00397   -0.00191    0.01127
 41 O    -0.00000    0.01334   -0.00905
 42 O     0.00000    0.00179   -0.00425
 43 Mo    0.00000   -0.02301   -0.01059
 44 Mo    0.00000   -0.00342    0.00532
 45 O     0.02064    0.02061   -0.01911
 46 O    -0.02064    0.02061   -0.01911
 47 O     0.00000   -0.00661    0.01256
 48 O    -0.00000    0.00337    0.76743
 49 Mo    0.00000   -0.00046   -3.08428
 50 Mo   -0.00000    0.00314    2.36300
 51 O     2.46647    0.00008   -0.43033
 52 O    -2.46647    0.00008   -0.43033
 53 O     0.00000   -0.00383    2.37118
 54 O    -0.00000    0.00639   -3.02336
 55 Mo   -0.00000    0.00179    0.38722
 56 Mo   -0.00000    0.00913   -0.59280
 57 O     2.60998    0.00320   -0.24329
 58 O    -2.60998    0.00320   -0.24329
 59 O     0.00000   -0.06175    2.31939
 60 O     0.00000   -0.02034    0.01737
 61 Mo    0.00000   -0.01433    0.00117
 62 Mo    0.00000   -0.02829    0.00069
 63 O     0.00611   -0.01630    0.00008
 64 O    -0.00611   -0.01630    0.00008
 65 O    -0.00000    0.00308   -0.02582
 66 O     0.00000   -0.00098    0.01521
 67 Mo   -0.00000    0.01385   -0.00000
 68 Mo    0.00000   -0.03179    0.06438
 69 O    -0.00005    0.00015    0.01754
 70 O     0.00005    0.00015    0.01754
 71 O     0.00000   -0.03015   -0.00168
 72 N    -0.00000    0.00688    0.18698
 73 N     0.00000   -0.06746   -0.19788

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    1.422316   24.732079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514672   25.837340    ( 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  11:46:13  -3.79   +inf  -629.859998    4      1      
iter:   2  11:48:40  -3.67  -2.91  -629.874540    4      1      
iter:   3  11:51:06  -4.08  -2.74  -629.834377    3      1      
iter:   4  11:53:31  -4.40  -3.65  -629.851660    3      1      
iter:   5  11:55:56  -4.69  -3.05  -629.832878    2      1      
iter:   6  11:58:22  -4.72  -3.93  -629.832254    3      1      
iter:   7  12:00:48  -5.00  -3.82  -629.832854    2      1      
iter:   8  12:03:13  -5.26  -3.72  -629.831712    2      1      
iter:   9  12:05:37  -5.43  -3.93  -629.830902    3      1      
iter:  10  12:08:00  -6.15  -4.31  -629.831270    2      1      
iter:  11  12:10:25  -6.09  -4.24  -629.830787    2      1      
iter:  12  12:12:51  -5.98  -4.38  -629.830915    2      1      
iter:  13  12:15:18  -6.21  -4.69  -629.830891    2      1      
iter:  14  12:17:43  -6.52  -4.74  -629.830929    2      1      
iter:  15  12:20:09  -7.15  -4.92  -629.830925    2      1      
iter:  16  12:22:34  -7.43  -5.05  -629.830892    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243531, -43.895365, 0.050739) |e|*Ang

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

Kinetic:       +212.746354
Potential:     -419.791701
External:        +0.000000
XC:            -434.584680
Entropy (-ST):   -1.303389
Local:          +12.450829
--------------------------
Free energy:   -630.482587
Extrapolated:  -629.830892

Fermi level: -4.81111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73037    0.06855
  0   316     -4.68315    0.04836
  0   317     -4.60443    0.02497
  0   318     -4.56416    0.01734

  1   315     -4.91418    0.32758
  1   316     -4.90551    0.31996
  1   317     -4.85674    0.27207
  1   318     -4.82384    0.23635



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76960
  1 Mo    0.00000   -0.00709   -3.09255
  2 Mo    0.00000   -0.00016    2.36993
  3 O     2.47760    0.00117   -0.42887
  4 O    -2.47760    0.00117   -0.42887
  5 O    -0.00000    0.00359    2.37636
  6 O     0.00000   -0.00092   -3.05684
  7 Mo    0.00000   -0.19249    0.14754
  8 Mo   -0.00000    0.00092   -0.72584
  9 O     2.62598    0.02454   -0.21512
 10 O    -2.62598    0.02454   -0.21512
 11 O    -0.00000    0.00703    2.33804
 12 O    -0.00000    0.01546    0.01107
 13 Mo    0.00000   -0.00307    0.00400
 14 Mo   -0.00000    0.02301    0.00195
 15 O     0.00940    0.00082    0.01780
 16 O    -0.00940    0.00082    0.01780
 17 O     0.00000   -0.00180   -0.03336
 18 O    -0.00000    0.00252    0.02432
 19 Mo    0.00000    0.00216    0.01152
 20 Mo   -0.00000    0.06589    0.01706
 21 O    -0.04540    0.01526    0.05389
 22 O     0.04540    0.01526    0.05389
 23 O     0.00000   -0.03230   -0.00282
 24 O     0.00000   -0.00277    0.76818
 25 Mo   -0.00000    0.00088   -3.09327
 26 Mo    0.00000   -0.00329    2.36151
 27 O     2.47654   -0.00087   -0.42906
 28 O    -2.47654   -0.00087   -0.42906
 29 O    -0.00000    0.00987    2.37063
 30 O     0.00000   -0.00755   -3.02206
 31 Mo   -0.00000    0.20818    0.14715
 32 Mo    0.00000   -0.01299   -0.58265
 33 O     2.62630   -0.02051   -0.21599
 34 O    -2.62630   -0.02051   -0.21599
 35 O    -0.00000    0.06666    2.30602
 36 O     0.00000   -0.00499    0.02449
 37 Mo    0.00000    0.00215    0.01159
 38 Mo    0.00000   -0.00783    0.00480
 39 O    -0.00341   -0.00230    0.01175
 40 O     0.00341   -0.00230    0.01175
 41 O    -0.00000    0.01284   -0.00966
 42 O     0.00000    0.00158   -0.00397
 43 Mo    0.00000   -0.02427   -0.01140
 44 Mo    0.00000   -0.00081    0.00147
 45 O     0.01802    0.01684   -0.01156
 46 O    -0.01802    0.01684   -0.01156
 47 O     0.00000   -0.00751    0.01714
 48 O    -0.00000    0.00334    0.76721
 49 Mo    0.00000   -0.00046   -3.08473
 50 Mo   -0.00000    0.00316    2.36293
 51 O     2.46574    0.00007   -0.43041
 52 O    -2.46574    0.00007   -0.43041
 53 O     0.00000   -0.00383    2.37055
 54 O    -0.00000    0.00628   -3.02428
 55 Mo   -0.00000    0.00178    0.38582
 56 Mo   -0.00000    0.00906   -0.59360
 57 O     2.61004    0.00319   -0.24385
 58 O    -2.61004    0.00319   -0.24385
 59 O     0.00000   -0.06178    2.31865
 60 O     0.00000   -0.02035    0.01693
 61 Mo    0.00000   -0.01433    0.00214
 62 Mo    0.00000   -0.02891    0.00166
 63 O     0.00678   -0.01630    0.00057
 64 O    -0.00678   -0.01630    0.00057
 65 O    -0.00000    0.00367   -0.02655
 66 O     0.00000   -0.00076    0.01533
 67 Mo   -0.00000    0.01405   -0.00140
 68 Mo    0.00000   -0.03329    0.06139
 69 O     0.00013    0.00008    0.02051
 70 O    -0.00013    0.00008    0.02051
 71 O     0.00000   -0.02941    0.00292
 72 N     0.00000   -0.03987   -0.51939
 73 N     0.00000   -0.01588    0.53119

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    1.422234   24.729882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514803   25.839634    ( 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  13:12:59  -3.82   +inf  -629.943721    4      1      
iter:   2  13:15:25  -2.74  -2.62  -632.088357    3      1      
iter:   3  13:17:51  -3.15  -1.91  -629.870110    4      1      
iter:   4  13:20:20  -3.55  -2.80  -629.836359    3      1      
iter:   5  13:22:48  -4.23  -3.52  -629.833217    3      1      
iter:   6  13:25:17  -4.46  -3.92  -629.831916    3      1      
iter:   7  13:27:42  -4.79  -4.04  -629.831329    3      1      
iter:   8  13:30:06  -4.99  -3.89  -629.832293    2      1      
iter:   9  13:32:31  -5.38  -4.12  -629.831326    2      1      
iter:  10  13:34:56  -5.79  -3.97  -629.831667    2      1      
iter:  11  13:37:22  -5.84  -4.06  -629.831929    2      1      
iter:  12  13:39:50  -6.00  -4.50  -629.831919    2      1      
iter:  13  13:42:14  -6.15  -4.58  -629.831977    2      1      
iter:  14  13:44:39  -6.46  -4.56  -629.831639    2      1      
iter:  15  13:47:04  -6.73  -4.48  -629.831867    2      1      
iter:  16  13:49:30  -6.92  -4.70  -629.831820    2      1      
iter:  17  13:51:55  -7.13  -4.77  -629.831684    2      1      
iter:  18  13:54:20  -7.05  -4.56  -629.831783    2      1      
iter:  19  13:56:44  -7.29  -4.90  -629.831808    2      1      
iter:  20  13:59:06  -7.45  -5.07  -629.831875    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243598, -43.889925, 0.044179) |e|*Ang

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

Kinetic:       +212.003670
Potential:     -419.196580
External:        +0.000000
XC:            -434.436210
Entropy (-ST):   -1.303490
Local:          +12.448989
--------------------------
Free energy:   -630.483620
Extrapolated:  -629.831875

Fermi level: -4.81759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73688    0.06855
  0   316     -4.68937    0.04826
  0   317     -4.61078    0.02494
  0   318     -4.57044    0.01731

  1   315     -4.92044    0.32738
  1   316     -4.91220    0.32014
  1   317     -4.86322    0.27206
  1   318     -4.83017    0.23618



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77062
  1 Mo    0.00000   -0.00713   -3.09253
  2 Mo    0.00000   -0.00016    2.37044
  3 O     2.47699    0.00117   -0.42866
  4 O    -2.47699    0.00117   -0.42866
  5 O    -0.00000    0.00358    2.37580
  6 O     0.00000   -0.00091   -3.05745
  7 Mo    0.00000   -0.19253    0.14721
  8 Mo   -0.00000    0.00092   -0.72589
  9 O     2.62568    0.02450   -0.21549
 10 O    -2.62568    0.02450   -0.21549
 11 O    -0.00000    0.00703    2.33765
 12 O    -0.00000    0.01543    0.01055
 13 Mo    0.00000   -0.00285    0.00475
 14 Mo   -0.00000    0.02301    0.00234
 15 O     0.00945    0.00070    0.01787
 16 O    -0.00945    0.00070    0.01787
 17 O     0.00000   -0.00156   -0.03958
 18 O    -0.00000    0.00254    0.02508
 19 Mo    0.00000    0.00199    0.01085
 20 Mo   -0.00000    0.06681    0.03752
 21 O    -0.04250    0.01263    0.04473
 22 O     0.04250    0.01263    0.04473
 23 O     0.00000   -0.03240   -0.00827
 24 O     0.00000   -0.00280    0.76920
 25 Mo   -0.00000    0.00092   -3.09325
 26 Mo    0.00000   -0.00331    2.36197
 27 O     2.47593   -0.00087   -0.42885
 28 O    -2.47593   -0.00087   -0.42885
 29 O    -0.00000    0.00985    2.37015
 30 O     0.00000   -0.00754   -3.02264
 31 Mo   -0.00000    0.20822    0.14685
 32 Mo    0.00000   -0.01298   -0.58280
 33 O     2.62601   -0.02047   -0.21636
 34 O    -2.62601   -0.02047   -0.21636
 35 O    -0.00000    0.06667    2.30599
 36 O     0.00000   -0.00503    0.02422
 37 Mo    0.00000    0.00190    0.01233
 38 Mo    0.00000   -0.00781    0.00480
 39 O    -0.00336   -0.00217    0.01183
 40 O     0.00336   -0.00217    0.01183
 41 O    -0.00000    0.01317   -0.00811
 42 O     0.00000    0.00199   -0.00447
 43 Mo    0.00000   -0.02405   -0.01192
 44 Mo    0.00000   -0.00325    0.00263
 45 O     0.02140    0.01974   -0.02103
 46 O    -0.02140    0.01974   -0.02103
 47 O     0.00000   -0.00644    0.01273
 48 O    -0.00000    0.00338    0.76823
 49 Mo    0.00000   -0.00046   -3.08465
 50 Mo   -0.00000    0.00317    2.36339
 51 O     2.46512    0.00008   -0.43021
 52 O    -2.46512    0.00008   -0.43021
 53 O     0.00000   -0.00382    2.37007
 54 O    -0.00000    0.00626   -3.02485
 55 Mo   -0.00000    0.00179    0.38554
 56 Mo   -0.00000    0.00905   -0.59376
 57 O     2.60974    0.00320   -0.24420
 58 O    -2.60974    0.00320   -0.24420
 59 O     0.00000   -0.06180    2.31860
 60 O     0.00000   -0.02029    0.01666
 61 Mo    0.00000   -0.01432    0.00121
 62 Mo    0.00000   -0.02897    0.00151
 63 O     0.00697   -0.01630    0.00088
 64 O    -0.00697   -0.01630    0.00088
 65 O    -0.00000    0.00336   -0.02475
 66 O     0.00000   -0.00117    0.01500
 67 Mo   -0.00000    0.01389   -0.00023
 68 Mo    0.00000   -0.03178    0.06134
 69 O     0.00084    0.00016    0.01542
 70 O    -0.00084    0.00016    0.01542
 71 O     0.00000   -0.03024   -0.00147
 72 N     0.00000   -0.00249    0.05289
 73 N     0.00000   -0.05982   -0.06965

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    1.422439   24.730497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514570   25.838920    ( 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  14:30:08  -4.79   +inf  -629.838837    3      1      
iter:   2  14:32:33  -3.56  -3.05  -630.195460    3      1      
iter:   3  14:34:58  -3.87  -2.34  -629.831835    3      1      
iter:   4  14:37:24  -4.56  -3.81  -629.832191    3      1      
iter:   5  14:39:52  -5.08  -4.10  -629.832032    3      1      
iter:   6  14:42:17  -5.33  -4.28  -629.832175    3      1      
iter:   7  14:44:41  -5.58  -4.28  -629.832089    2      1      
iter:   8  14:47:07  -5.96  -4.39  -629.832032    2      1      
iter:   9  14:49:32  -6.17  -4.56  -629.831805    2      1      
iter:  10  14:51:58  -6.64  -4.79  -629.831954    2      1      
iter:  11  14:54:22  -6.88  -4.76  -629.831846    2      1      
iter:  12  14:56:46  -6.95  -4.86  -629.831790    2      1      
iter:  13  14:59:11  -7.17  -4.88  -629.831877    2      1      
iter:  14  15:01:37  -7.40  -5.17  -629.831863    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243556, -43.891236, 0.045969) |e|*Ang

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

Kinetic:       +212.237266
Potential:     -419.384894
External:        +0.000000
XC:            -434.482551
Entropy (-ST):   -1.303453
Local:          +12.450043
--------------------------
Free energy:   -630.483589
Extrapolated:  -629.831863

Fermi level: -4.81570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73492    0.06852
  0   316     -4.68757    0.04829
  0   317     -4.60894    0.02495
  0   318     -4.56851    0.01730

  1   315     -4.91858    0.32741
  1   316     -4.91023    0.32007
  1   317     -4.86133    0.27206
  1   318     -4.82836    0.23627



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77036
  1 Mo    0.00000   -0.00711   -3.09226
  2 Mo    0.00000   -0.00016    2.37086
  3 O     2.47716    0.00117   -0.42864
  4 O    -2.47716    0.00117   -0.42864
  5 O    -0.00000    0.00358    2.37597
  6 O     0.00000   -0.00091   -3.05698
  7 Mo    0.00000   -0.19254    0.14683
  8 Mo   -0.00000    0.00092   -0.72598
  9 O     2.62565    0.02450   -0.21541
 10 O    -2.62565    0.02450   -0.21541
 11 O    -0.00000    0.00703    2.33791
 12 O    -0.00000    0.01544    0.01088
 13 Mo    0.00000   -0.00285    0.00395
 14 Mo   -0.00000    0.02300    0.00185
 15 O     0.00941    0.00078    0.01742
 16 O    -0.00941    0.00078    0.01742
 17 O     0.00000   -0.00185   -0.03822
 18 O    -0.00000    0.00253    0.02462
 19 Mo    0.00000    0.00186    0.01131
 20 Mo   -0.00000    0.06731    0.03275
 21 O    -0.04355    0.01355    0.04852
 22 O     0.04355    0.01355    0.04852
 23 O     0.00000   -0.03237   -0.00642
 24 O     0.00000   -0.00280    0.76893
 25 Mo   -0.00000    0.00090   -3.09298
 26 Mo    0.00000   -0.00330    2.36241
 27 O     2.47610   -0.00087   -0.42884
 28 O    -2.47610   -0.00087   -0.42884
 29 O    -0.00000    0.00985    2.37030
 30 O     0.00000   -0.00755   -3.02212
 31 Mo   -0.00000    0.20823    0.14644
 32 Mo    0.00000   -0.01299   -0.58297
 33 O     2.62597   -0.02047   -0.21628
 34 O    -2.62597   -0.02047   -0.21628
 35 O    -0.00000    0.06667    2.30613
 36 O     0.00000   -0.00501    0.02444
 37 Mo    0.00000    0.00186    0.01165
 38 Mo    0.00000   -0.00795    0.00454
 39 O    -0.00340   -0.00226    0.01137
 40 O     0.00340   -0.00226    0.01137
 41 O    -0.00000    0.01318   -0.00909
 42 O     0.00000    0.00176   -0.00425
 43 Mo    0.00000   -0.02400   -0.01152
 44 Mo    0.00000   -0.00235    0.00309
 45 O     0.02024    0.01878   -0.01734
 46 O    -0.02024    0.01878   -0.01734
 47 O     0.00000   -0.00696    0.01463
 48 O    -0.00000    0.00338    0.76796
 49 Mo    0.00000   -0.00047   -3.08440
 50 Mo   -0.00000    0.00317    2.36383
 51 O     2.46530    0.00008   -0.43019
 52 O    -2.46530    0.00008   -0.43019
 53 O     0.00000   -0.00382    2.37021
 54 O    -0.00000    0.00627   -3.02434
 55 Mo   -0.00000    0.00178    0.38511
 56 Mo   -0.00000    0.00906   -0.59390
 57 O     2.60973    0.00319   -0.24413
 58 O    -2.60973    0.00319   -0.24413
 59 O     0.00000   -0.06180    2.31874
 60 O     0.00000   -0.02034    0.01686
 61 Mo    0.00000   -0.01432    0.00113
 62 Mo    0.00000   -0.02881    0.00133
 63 O     0.00691   -0.01630    0.00037
 64 O    -0.00691   -0.01630    0.00037
 65 O    -0.00000    0.00339   -0.02582
 66 O     0.00000   -0.00093    0.01515
 67 Mo   -0.00000    0.01397   -0.00023
 68 Mo    0.00000   -0.03235    0.06236
 69 O     0.00064    0.00014    0.01761
 70 O    -0.00064    0.00014    0.01761
 71 O     0.00000   -0.02984    0.00042
 72 N     0.00000   -0.01332   -0.11537
 73 N     0.00000   -0.04715    0.11509

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    1.422475   24.729995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514559   25.839463    ( 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  15:39:40  -5.31   +inf  -629.834282    3      1      
iter:   2  15:42:04  -4.75  -3.65  -629.842343    3      1      
iter:   3  15:44:28  -4.96  -2.96  -629.832952    3      1      
iter:   4  15:46:51  -5.45  -3.86  -629.832200    3      1      
iter:   5  15:49:16  -6.09  -4.22  -629.831605    3      1      
iter:   6  15:51:40  -5.90  -4.31  -629.831710    3      1      
iter:   7  15:54:06  -6.32  -4.52  -629.831664    2      1      
iter:   8  15:56:29  -6.56  -4.45  -629.831852    2      1      
iter:   9  15:58:52  -6.99  -4.98  -629.831869    2      1      
iter:  10  16:01:17  -7.37  -5.10  -629.831818    2      1      
iter:  11  16:03:43  -7.28  -4.83  -629.831904    2      1      
iter:  12  16:06:03  -7.65  -5.12  -629.831772    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243595, -43.890494, 0.044376) |e|*Ang

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

Kinetic:       +212.048216
Potential:     -419.230036
External:        +0.000000
XC:            -434.447192
Entropy (-ST):   -1.303747
Local:          +12.449114
--------------------------
Free energy:   -630.483645
Extrapolated:  -629.831772

Fermi level: -4.81695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73599    0.06844
  0   316     -4.68924    0.04845
  0   317     -4.61025    0.02497
  0   318     -4.56983    0.01731

  1   315     -4.92005    0.32760
  1   316     -4.91121    0.31983
  1   317     -4.86246    0.27193
  1   318     -4.82990    0.23659



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76999
  1 Mo    0.00000   -0.00711   -3.09187
  2 Mo    0.00000   -0.00016    2.37162
  3 O     2.47800    0.00116   -0.42828
  4 O    -2.47800    0.00116   -0.42828
  5 O    -0.00000    0.00358    2.37657
  6 O     0.00000   -0.00091   -3.05639
  7 Mo    0.00000   -0.19250    0.14818
  8 Mo   -0.00000    0.00092   -0.72503
  9 O     2.62572    0.02451   -0.21499
 10 O    -2.62572    0.02451   -0.21499
 11 O    -0.00000    0.00703    2.33763
 12 O    -0.00000    0.01545    0.01083
 13 Mo    0.00000   -0.00288    0.00492
 14 Mo   -0.00000    0.02300    0.00232
 15 O     0.00926    0.00063    0.01781
 16 O    -0.00926    0.00063    0.01781
 17 O     0.00000   -0.00185   -0.03945
 18 O    -0.00000    0.00253    0.02492
 19 Mo    0.00000    0.00249    0.01203
 20 Mo   -0.00000    0.06776    0.03781
 21 O    -0.04300    0.01271    0.04675
 22 O     0.04300    0.01271    0.04675
 23 O     0.00000   -0.03237   -0.00677
 24 O     0.00000   -0.00280    0.76856
 25 Mo   -0.00000    0.00090   -3.09259
 26 Mo    0.00000   -0.00329    2.36315
 27 O     2.47694   -0.00086   -0.42847
 28 O    -2.47694   -0.00086   -0.42847
 29 O    -0.00000    0.00986    2.37091
 30 O     0.00000   -0.00759   -3.02153
 31 Mo   -0.00000    0.20819    0.14781
 32 Mo    0.00000   -0.01301   -0.58199
 33 O     2.62605   -0.02048   -0.21586
 34 O    -2.62605   -0.02048   -0.21586
 35 O    -0.00000    0.06665    2.30602
 36 O     0.00000   -0.00494    0.02443
 37 Mo    0.00000    0.00186    0.01264
 38 Mo    0.00000   -0.00790    0.00519
 39 O    -0.00354   -0.00210    0.01175
 40 O     0.00354   -0.00210    0.01175
 41 O    -0.00000    0.01315   -0.00770
 42 O     0.00000    0.00186   -0.00488
 43 Mo    0.00000   -0.02450   -0.01074
 44 Mo    0.00000   -0.00321    0.00222
 45 O     0.02088    0.01970   -0.01906
 46 O    -0.02088    0.01970   -0.01906
 47 O     0.00000   -0.00635    0.01410
 48 O    -0.00000    0.00337    0.76760
 49 Mo    0.00000   -0.00047   -3.08402
 50 Mo   -0.00000    0.00315    2.36457
 51 O     2.46614    0.00008   -0.42982
 52 O    -2.46614    0.00008   -0.42982
 53 O     0.00000   -0.00382    2.37082
 54 O    -0.00000    0.00631   -3.02375
 55 Mo   -0.00000    0.00179    0.38649
 56 Mo   -0.00000    0.00908   -0.59294
 57 O     2.60982    0.00319   -0.24368
 58 O    -2.60982    0.00319   -0.24368
 59 O     0.00000   -0.06178    2.31864
 60 O     0.00000   -0.02044    0.01685
 61 Mo    0.00000   -0.01432    0.00148
 62 Mo    0.00000   -0.02885    0.00188
 63 O     0.00665   -0.01629    0.00058
 64 O    -0.00665   -0.01629    0.00058
 65 O    -0.00000    0.00343   -0.02437
 66 O     0.00000   -0.00103    0.01463
 67 Mo   -0.00000    0.01394    0.00102
 68 Mo    0.00000   -0.03177    0.06127
 69 O     0.00029    0.00009    0.01664
 70 O    -0.00029    0.00009    0.01664
 71 O     0.00000   -0.03044   -0.00013
 72 N     0.00000   -0.00635   -0.00164
 73 N     0.00000   -0.05619   -0.01297

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    1.422667   24.729945    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.514388   25.839447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:49  -4.62   +inf  -629.878298    3      1      
iter:   2  16:48:01  -3.13  -2.84  -630.753694    3      1      
iter:   3  16:50:08  -3.48  -2.10  -629.833154    3      1      
iter:   4  16:52:17  -4.17  -3.77  -629.833159    3      1      
iter:   5  16:54:25  -4.73  -3.91  -629.832395    3      1      
iter:   6  16:56:34  -5.08  -4.30  -629.832078    2      1      
iter:   7  16:58:41  -5.37  -4.68  -629.831951    2      1      
iter:   8  17:00:49  -5.70  -4.99  -629.831886    2      1      
iter:   9  17:02:57  -5.97  -5.01  -629.831923    2      1      
iter:  10  17:05:05  -6.26  -5.22  -629.831900    2      1      
iter:  11  17:07:12  -6.52  -5.25  -629.831925    2      1      
iter:  12  17:09:19  -6.80  -5.21  -629.831898    2      1      
iter:  13  17:11:27  -7.07  -5.35  -629.831889    2      1      
iter:  14  17:13:33  -7.31  -5.42  -629.831908    2      1      
iter:  15  17:15:37  -7.61  -5.46  -629.831879    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243559, -43.890082, 0.044397) |e|*Ang

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

Kinetic:       +212.071412
Potential:     -419.251064
External:        +0.000000
XC:            -434.449880
Entropy (-ST):   -1.303544
Local:          +12.449424
--------------------------
Free energy:   -630.483651
Extrapolated:  -629.831879

Fermi level: -4.81717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73637    0.06852
  0   316     -4.68909    0.04832
  0   317     -4.61041    0.02495
  0   318     -4.57004    0.01731

  1   315     -4.92013    0.32748
  1   316     -4.91166    0.32004
  1   317     -4.86276    0.27202
  1   318     -4.82989    0.23634



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77026
  1 Mo    0.00000   -0.00711   -3.09235
  2 Mo    0.00000   -0.00016    2.37040
  3 O     2.47700    0.00117   -0.42858
  4 O    -2.47700    0.00117   -0.42858
  5 O    -0.00000    0.00358    2.37619
  6 O     0.00000   -0.00091   -3.05727
  7 Mo    0.00000   -0.19246    0.14749
  8 Mo   -0.00000    0.00092   -0.72558
  9 O     2.62565    0.02451   -0.21526
 10 O    -2.62565    0.02451   -0.21526
 11 O    -0.00000    0.00703    2.33767
 12 O    -0.00000    0.01546    0.01073
 13 Mo    0.00000   -0.00294    0.00443
 14 Mo   -0.00000    0.02301    0.00177
 15 O     0.00945    0.00073    0.01773
 16 O    -0.00945    0.00073    0.01773
 17 O     0.00000   -0.00207   -0.03959
 18 O    -0.00000    0.00253    0.02511
 19 Mo    0.00000    0.00192    0.01186
 20 Mo   -0.00000    0.06857    0.03745
 21 O    -0.04327    0.01285    0.04680
 22 O     0.04327    0.01285    0.04680
 23 O     0.00000   -0.03240   -0.00720
 24 O     0.00000   -0.00279    0.76884
 25 Mo   -0.00000    0.00090   -3.09307
 26 Mo    0.00000   -0.00329    2.36195
 27 O     2.47595   -0.00087   -0.42877
 28 O    -2.47595   -0.00087   -0.42877
 29 O    -0.00000    0.00985    2.37058
 30 O     0.00000   -0.00753   -3.02242
 31 Mo   -0.00000    0.20815    0.14711
 32 Mo    0.00000   -0.01301   -0.58249
 33 O     2.62597   -0.02047   -0.21613
 34 O    -2.62597   -0.02047   -0.21613
 35 O    -0.00000    0.06666    2.30594
 36 O     0.00000   -0.00496    0.02444
 37 Mo    0.00000    0.00189    0.01228
 38 Mo    0.00000   -0.00785    0.00466
 39 O    -0.00337   -0.00221    0.01167
 40 O     0.00337   -0.00221    0.01167
 41 O    -0.00000    0.01328   -0.00853
 42 O     0.00000    0.00193   -0.00472
 43 Mo    0.00000   -0.02400   -0.01095
 44 Mo    0.00000   -0.00292    0.00270
 45 O     0.02069    0.01962   -0.01929
 46 O    -0.02069    0.01962   -0.01929
 47 O     0.00000   -0.00671    0.01389
 48 O    -0.00000    0.00337    0.76788
 49 Mo    0.00000   -0.00047   -3.08450
 50 Mo   -0.00000    0.00316    2.36337
 51 O     2.46514    0.00008   -0.43013
 52 O    -2.46514    0.00008   -0.43013
 53 O     0.00000   -0.00381    2.37048
 54 O    -0.00000    0.00626   -3.02464
 55 Mo   -0.00000    0.00179    0.38582
 56 Mo   -0.00000    0.00908   -0.59343
 57 O     2.60972    0.00319   -0.24395
 58 O    -2.60972    0.00319   -0.24395
 59 O     0.00000   -0.06179    2.31857
 60 O     0.00000   -0.02045    0.01682
 61 Mo    0.00000   -0.01431    0.00121
 62 Mo    0.00000   -0.02890    0.00136
 63 O     0.00678   -0.01630    0.00067
 64 O    -0.00678   -0.01630    0.00067
 65 O    -0.00000    0.00335   -0.02511
 66 O     0.00000   -0.00107    0.01478
 67 Mo   -0.00000    0.01393    0.00076
 68 Mo    0.00000   -0.03202    0.06186
 69 O     0.00035    0.00009    0.01670
 70 O    -0.00035    0.00009    0.01670
 71 O     0.00000   -0.03007   -0.00030
 72 N     0.00000   -0.00427    0.01311
 73 N     0.00000   -0.05720   -0.01894

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    1.424525   24.730440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.512648   25.838841    ( 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  17:28:08  -4.46   +inf  -629.833290    3      1      
iter:   2  17:30:15  -4.62  -3.56  -629.848939    3      1      
iter:   3  17:32:23  -4.84  -3.08  -629.831438    3      1      
iter:   4  17:34:31  -5.30  -3.36  -629.832114    3      1      
iter:   5  17:36:39  -5.65  -4.27  -629.832462    3      1      
iter:   6  17:38:46  -5.54  -4.24  -629.832146    3      1      
iter:   7  17:40:54  -5.95  -4.42  -629.832263    2      1      
iter:   8  17:43:02  -6.27  -4.33  -629.832005    2      1      
iter:   9  17:45:10  -6.52  -4.71  -629.831912    2      1      
iter:  10  17:47:17  -7.20  -4.94  -629.832017    2      1      
iter:  11  17:49:25  -7.03  -4.73  -629.831846    2      1      
iter:  12  17:51:32  -7.12  -4.89  -629.831936    2      1      
iter:  13  17:53:40  -7.51  -5.23  -629.831897    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243563, -43.891137, 0.046387) |e|*Ang

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

Kinetic:       +212.294607
Potential:     -419.430336
External:        +0.000000
XC:            -434.494346
Entropy (-ST):   -1.303493
Local:          +12.449924
--------------------------
Free energy:   -630.483644
Extrapolated:  -629.831897

Fermi level: -4.81516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73432    0.06849
  0   316     -4.68713    0.04833
  0   317     -4.60843    0.02496
  0   318     -4.56790    0.01729

  1   315     -4.91805    0.32742
  1   316     -4.90963    0.32002
  1   317     -4.86078    0.27204
  1   318     -4.82790    0.23635



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77019
  1 Mo    0.00000   -0.00709   -3.09174
  2 Mo    0.00000   -0.00016    2.37089
  3 O     2.47751    0.00116   -0.42855
  4 O    -2.47751    0.00116   -0.42855
  5 O    -0.00000    0.00357    2.37618
  6 O     0.00000   -0.00091   -3.05659
  7 Mo    0.00000   -0.19251    0.14751
  8 Mo   -0.00000    0.00093   -0.72556
  9 O     2.62557    0.02453   -0.21510
 10 O    -2.62557    0.02453   -0.21510
 11 O    -0.00000    0.00703    2.33769
 12 O    -0.00000    0.01549    0.01078
 13 Mo    0.00000   -0.00314    0.00334
 14 Mo   -0.00000    0.02304    0.00185
 15 O     0.00937    0.00073    0.01758
 16 O    -0.00937    0.00073    0.01758
 17 O     0.00000   -0.00427   -0.03825
 18 O    -0.00000    0.00254    0.02450
 19 Mo    0.00000    0.00172    0.01115
 20 Mo   -0.00000    0.07632    0.03127
 21 O    -0.04393    0.01389    0.05001
 22 O     0.04393    0.01389    0.05001
 23 O     0.00000   -0.03235   -0.00602
 24 O     0.00000   -0.00279    0.76875
 25 Mo   -0.00000    0.00090   -3.09246
 26 Mo    0.00000   -0.00330    2.36244
 27 O     2.47645   -0.00086   -0.42874
 28 O    -2.47645   -0.00086   -0.42874
 29 O    -0.00000    0.00986    2.37056
 30 O     0.00000   -0.00754   -3.02177
 31 Mo   -0.00000    0.20819    0.14713
 32 Mo    0.00000   -0.01301   -0.58258
 33 O     2.62591   -0.02048   -0.21594
 34 O    -2.62591   -0.02048   -0.21594
 35 O    -0.00000    0.06668    2.30581
 36 O     0.00000   -0.00514    0.02452
 37 Mo    0.00000    0.00165    0.01210
 38 Mo    0.00000   -0.00787    0.00471
 39 O    -0.00347   -0.00220    0.01145
 40 O     0.00347   -0.00220    0.01145
 41 O    -0.00000    0.01342   -0.00955
 42 O     0.00000    0.00176   -0.00443
 43 Mo    0.00000   -0.02408   -0.01172
 44 Mo    0.00000   -0.00207    0.00237
 45 O     0.02063    0.01899   -0.01791
 46 O    -0.02063    0.01899   -0.01791
 47 O     0.00000   -0.00717    0.01485
 48 O    -0.00000    0.00337    0.76780
 49 Mo    0.00000   -0.00050   -3.08389
 50 Mo   -0.00000    0.00316    2.36386
 51 O     2.46564    0.00008   -0.43009
 52 O    -2.46564    0.00008   -0.43009
 53 O     0.00000   -0.00380    2.37040
 54 O    -0.00000    0.00627   -3.02398
 55 Mo   -0.00000    0.00178    0.38579
 56 Mo   -0.00000    0.00906   -0.59332
 57 O     2.60966    0.00318   -0.24380
 58 O    -2.60966    0.00318   -0.24380
 59 O     0.00000   -0.06181    2.31840
 60 O     0.00000   -0.02051    0.01667
 61 Mo    0.00000   -0.01431    0.00113
 62 Mo    0.00000   -0.02891    0.00146
 63 O     0.00681   -0.01630    0.00045
 64 O    -0.00681   -0.01630    0.00045
 65 O    -0.00000    0.00374   -0.02582
 66 O     0.00000   -0.00085    0.01496
 67 Mo   -0.00000    0.01409   -0.00070
 68 Mo    0.00000   -0.03224    0.06268
 69 O     0.00060    0.00010    0.01797
 70 O    -0.00060    0.00010    0.01797
 71 O     0.00000   -0.02979    0.00058
 72 N     0.00000   -0.01587   -0.15192
 73 N     0.00000   -0.04483    0.15993

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    1.425598   24.729388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.511730   25.840434    ( 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  18:27:44  -4.36   +inf  -629.855960    3      1      
iter:   2  18:29:51  -3.48  -3.01  -630.216214    3      1      
iter:   3  18:31:59  -3.84  -2.28  -629.836058    3      1      
iter:   4  18:34:06  -4.36  -3.36  -629.833795    3      1      
iter:   5  18:36:14  -4.98  -3.76  -629.831635    3      1      
iter:   6  18:38:21  -5.03  -4.02  -629.831489    3      1      
iter:   7  18:40:29  -5.39  -4.15  -629.831455    2      1      
iter:   8  18:42:36  -5.69  -4.10  -629.831681    2      1      
iter:   9  18:44:44  -5.93  -4.33  -629.831924    2      1      
iter:  10  18:46:52  -6.29  -4.67  -629.831782    2      1      
iter:  11  18:49:00  -6.46  -4.53  -629.832062    2      1      
iter:  12  18:51:07  -6.67  -4.55  -629.831598    2      1      
iter:  13  18:53:15  -6.72  -4.34  -629.831916    2      1      
iter:  14  18:55:23  -7.21  -4.98  -629.831855    2      1      
iter:  15  18:57:31  -7.28  -5.07  -629.831874    2      1      
iter:  16  18:59:38  -7.59  -5.30  -629.831899    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243587, -43.888006, 0.042861) |e|*Ang

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

Kinetic:       +211.890324
Potential:     -419.106553
External:        +0.000000
XC:            -434.412985
Entropy (-ST):   -1.303562
Local:          +12.449097
--------------------------
Free energy:   -630.483680
Extrapolated:  -629.831899

Fermi level: -4.81873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73801    0.06855
  0   316     -4.69058    0.04829
  0   317     -4.61194    0.02495
  0   318     -4.57166    0.01732

  1   315     -4.92165    0.32745
  1   316     -4.91329    0.32010
  1   317     -4.86431    0.27201
  1   318     -4.83139    0.23626



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77060
  1 Mo    0.00000   -0.00710   -3.09241
  2 Mo    0.00000   -0.00015    2.37068
  3 O     2.47710    0.00116   -0.42860
  4 O    -2.47710    0.00116   -0.42860
  5 O    -0.00000    0.00356    2.37583
  6 O     0.00000   -0.00091   -3.05752
  7 Mo    0.00000   -0.19253    0.14725
  8 Mo   -0.00000    0.00094   -0.72563
  9 O     2.62576    0.02450   -0.21535
 10 O    -2.62576    0.02450   -0.21535
 11 O    -0.00000    0.00703    2.33763
 12 O    -0.00000    0.01551    0.01067
 13 Mo    0.00000   -0.00319    0.00408
 14 Mo   -0.00000    0.02307    0.00248
 15 O     0.00961    0.00069    0.01793
 16 O    -0.00961    0.00069    0.01793
 17 O     0.00000   -0.00543   -0.04038
 18 O    -0.00000    0.00256    0.02504
 19 Mo    0.00000    0.00170    0.01157
 20 Mo   -0.00000    0.08142    0.04178
 21 O    -0.04256    0.01248    0.04569
 22 O     0.04256    0.01248    0.04569
 23 O     0.00000   -0.03235   -0.00860
 24 O     0.00000   -0.00280    0.76917
 25 Mo   -0.00000    0.00092   -3.09313
 26 Mo    0.00000   -0.00330    2.36221
 27 O     2.47605   -0.00086   -0.42878
 28 O    -2.47605   -0.00086   -0.42878
 29 O    -0.00000    0.00988    2.37029
 30 O     0.00000   -0.00754   -3.02267
 31 Mo   -0.00000    0.20820    0.14687
 32 Mo    0.00000   -0.01299   -0.58272
 33 O     2.62611   -0.02044   -0.21618
 34 O    -2.62611   -0.02044   -0.21618
 35 O    -0.00000    0.06667    2.30597
 36 O     0.00000   -0.00523    0.02461
 37 Mo    0.00000    0.00151    0.01329
 38 Mo    0.00000   -0.00788    0.00512
 39 O    -0.00328   -0.00215    0.01176
 40 O     0.00328   -0.00215    0.01176
 41 O    -0.00000    0.01363   -0.00822
 42 O    -0.00000    0.00209   -0.00464
 43 Mo    0.00000   -0.02411   -0.01114
 44 Mo    0.00000   -0.00368    0.00235
 45 O     0.02227    0.02068   -0.02278
 46 O    -0.02227    0.02068   -0.02278
 47 O     0.00000   -0.00614    0.01256
 48 O    -0.00000    0.00338    0.76824
 49 Mo    0.00000   -0.00052   -3.08452
 50 Mo   -0.00000    0.00315    2.36362
 51 O     2.46523    0.00008   -0.43014
 52 O    -2.46523    0.00008   -0.43014
 53 O     0.00000   -0.00380    2.37009
 54 O    -0.00000    0.00628   -3.02487
 55 Mo   -0.00000    0.00179    0.38552
 56 Mo   -0.00000    0.00904   -0.59334
 57 O     2.60982    0.00317   -0.24403
 58 O    -2.60982    0.00317   -0.24403
 59 O     0.00000   -0.06179    2.31855
 60 O     0.00000   -0.02059    0.01663
 61 Mo    0.00000   -0.01428    0.00113
 62 Mo    0.00000   -0.02894    0.00176
 63 O     0.00714   -0.01630    0.00091
 64 O    -0.00714   -0.01630    0.00091
 65 O    -0.00000    0.00390   -0.02416
 66 O     0.00000   -0.00115    0.01494
 67 Mo   -0.00000    0.01409    0.00083
 68 Mo    0.00000   -0.03153    0.06201
 69 O     0.00083    0.00008    0.01559
 70 O    -0.00083    0.00008    0.01559
 71 O     0.00000   -0.03077   -0.00179
 72 N    -0.00000    0.00501    0.16342
 73 N     0.00000   -0.06976   -0.17243

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    1.425885   24.731037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.511339   25.838843    ( 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  19:19:47  -4.26   +inf  -629.846097    3      1      
iter:   2  19:21:54  -3.45  -2.98  -630.267635    3      1      
iter:   3  19:24:03  -3.80  -2.30  -629.832986    3      1      
iter:   4  19:26:11  -4.40  -3.35  -629.833554    3      1      
iter:   5  19:28:18  -5.00  -3.79  -629.832999    3      1      
iter:   6  19:30:26  -4.93  -4.02  -629.832506    3      1      
iter:   7  19:32:34  -5.20  -3.98  -629.832707    2      1      
iter:   8  19:34:43  -5.49  -3.98  -629.832026    2      1      
iter:   9  19:36:51  -5.88  -4.47  -629.832068    2      1      
iter:  10  19:38:59  -6.00  -4.45  -629.831623    2      1      
iter:  11  19:41:07  -6.60  -4.33  -629.831984    2      1      
iter:  12  19:43:14  -6.56  -4.51  -629.831828    2      1      
iter:  13  19:45:22  -6.66  -4.79  -629.831826    2      1      
iter:  14  19:47:31  -6.91  -4.82  -629.831960    2      1      
iter:  15  19:49:38  -7.01  -4.83  -629.831885    2      1      
iter:  16  19:51:46  -7.37  -5.19  -629.831876    2      1      
iter:  17  19:53:53  -7.72  -5.29  -629.831834    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243567, -43.892069, 0.047935) |e|*Ang

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

Kinetic:       +212.409317
Potential:     -419.520366
External:        +0.000000
XC:            -434.518940
Entropy (-ST):   -1.303429
Local:          +12.449870
--------------------------
Free energy:   -630.483549
Extrapolated:  -629.831834

Fermi level: -4.81386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73311    0.06853
  0   316     -4.68581    0.04832
  0   317     -4.60713    0.02496
  0   318     -4.56676    0.01731

  1   315     -4.91681    0.32747
  1   316     -4.90835    0.32003
  1   317     -4.85951    0.27207
  1   318     -4.82654    0.23629



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77004
  1 Mo    0.00000   -0.00708   -3.09254
  2 Mo    0.00000   -0.00015    2.37041
  3 O     2.47729    0.00117   -0.42874
  4 O    -2.47729    0.00117   -0.42874
  5 O    -0.00000    0.00356    2.37615
  6 O     0.00000   -0.00091   -3.05694
  7 Mo    0.00000   -0.19252    0.14725
  8 Mo   -0.00000    0.00094   -0.72592
  9 O     2.62576    0.02455   -0.21524
 10 O    -2.62576    0.02455   -0.21524
 11 O    -0.00000    0.00703    2.33793
 12 O    -0.00000    0.01552    0.01088
 13 Mo    0.00000   -0.00338    0.00309
 14 Mo   -0.00000    0.02307    0.00170
 15 O     0.00941    0.00075    0.01771
 16 O    -0.00941    0.00075    0.01771
 17 O     0.00000   -0.00589   -0.03638
 18 O    -0.00000    0.00257    0.02448
 19 Mo    0.00000    0.00185    0.01163
 20 Mo   -0.00000    0.08187    0.02785
 21 O    -0.04434    0.01451    0.05170
 22 O     0.04434    0.01451    0.05170
 23 O     0.00000   -0.03227   -0.00410
 24 O     0.00000   -0.00278    0.76859
 25 Mo   -0.00000    0.00090   -3.09326
 26 Mo    0.00000   -0.00331    2.36197
 27 O     2.47624   -0.00087   -0.42892
 28 O    -2.47624   -0.00087   -0.42892
 29 O    -0.00000    0.00987    2.37049
 30 O     0.00000   -0.00752   -3.02214
 31 Mo   -0.00000    0.20819    0.14686
 32 Mo    0.00000   -0.01303   -0.58303
 33 O     2.62612   -0.02049   -0.21607
 34 O    -2.62612   -0.02049   -0.21607
 35 O    -0.00000    0.06667    2.30613
 36 O     0.00000   -0.00525    0.02464
 37 Mo    0.00000    0.00169    0.01238
 38 Mo    0.00000   -0.00788    0.00449
 39 O    -0.00348   -0.00222    0.01153
 40 O     0.00348   -0.00222    0.01153
 41 O    -0.00000    0.01345   -0.00959
 42 O     0.00000    0.00178   -0.00420
 43 Mo    0.00000   -0.02437   -0.01114
 44 Mo    0.00000   -0.00204    0.00249
 45 O     0.02015    0.01844   -0.01666
 46 O    -0.02015    0.01844   -0.01666
 47 O     0.00000   -0.00745    0.01602
 48 O    -0.00000    0.00336    0.76766
 49 Mo    0.00000   -0.00051   -3.08471
 50 Mo   -0.00000    0.00316    2.36339
 51 O     2.46543    0.00008   -0.43028
 52 O    -2.46543    0.00008   -0.43028
 53 O     0.00000   -0.00380    2.37028
 54 O    -0.00000    0.00627   -3.02435
 55 Mo   -0.00000    0.00178    0.38557
 56 Mo   -0.00000    0.00906   -0.59360
 57 O     2.60985    0.00317   -0.24393
 58 O    -2.60985    0.00317   -0.24393
 59 O     0.00000   -0.06179    2.31870
 60 O     0.00000   -0.02060    0.01662
 61 Mo    0.00000   -0.01430    0.00138
 62 Mo    0.00000   -0.02892    0.00124
 63 O     0.00680   -0.01630    0.00051
 64 O    -0.00680   -0.01630    0.00051
 65 O    -0.00000    0.00413   -0.02556
 66 O     0.00000   -0.00084    0.01519
 67 Mo   -0.00000    0.01422   -0.00045
 68 Mo    0.00000   -0.03271    0.06265
 69 O     0.00051    0.00005    0.01853
 70 O    -0.00051    0.00005    0.01853
 71 O     0.00000   -0.02965    0.00171
 72 N     0.00000   -0.02266   -0.26058
 73 N     0.00000   -0.03565    0.26843

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    1.426086   24.729887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.511143   25.840075    ( 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  20:04:05  -4.47   +inf  -629.855598    3      1      
iter:   2  20:06:13  -3.50  -3.00  -630.189104    3      1      
iter:   3  20:08:21  -3.87  -2.30  -629.838834    3      1      
iter:   4  20:10:29  -4.34  -3.23  -629.833570    3      1      
iter:   5  20:12:37  -4.97  -3.85  -629.831840    3      1      
iter:   6  20:14:44  -5.09  -4.09  -629.831688    3      1      
iter:   7  20:16:52  -5.44  -4.20  -629.831622    2      1      
iter:   8  20:19:00  -5.74  -4.13  -629.831884    2      1      
iter:   9  20:21:08  -6.05  -4.41  -629.831975    2      1      
iter:  10  20:23:16  -6.28  -4.54  -629.831998    2      1      
iter:  11  20:25:23  -6.57  -4.62  -629.832204    2      1      
iter:  12  20:27:31  -7.04  -4.58  -629.831858    2      1      
iter:  13  20:29:39  -6.90  -4.53  -629.832055    2      1      
iter:  14  20:31:46  -7.10  -5.00  -629.831981    2      1      
iter:  15  20:33:54  -7.08  -4.96  -629.832056    2      1      
iter:  16  20:36:01  -7.34  -5.40  -629.832052    2      1      
iter:  17  20:38:07  -7.69  -5.48  -629.832049    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243581, -43.889117, 0.044346) |e|*Ang

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

Kinetic:       +212.040240
Potential:     -419.227062
External:        +0.000000
XC:            -434.442519
Entropy (-ST):   -1.303516
Local:          +12.449050
--------------------------
Free energy:   -630.483807
Extrapolated:  -629.832049

Fermi level: -4.81728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73650    0.06852
  0   316     -4.68916    0.04830
  0   317     -4.61050    0.02495
  0   318     -4.57007    0.01730

  1   315     -4.92015    0.32741
  1   316     -4.91183    0.32009
  1   317     -4.86289    0.27204
  1   318     -4.82995    0.23628



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77047
  1 Mo    0.00000   -0.00709   -3.09220
  2 Mo    0.00000   -0.00015    2.37095
  3 O     2.47722    0.00116   -0.42853
  4 O    -2.47722    0.00116   -0.42853
  5 O    -0.00000    0.00356    2.37599
  6 O     0.00000   -0.00091   -3.05710
  7 Mo    0.00000   -0.19254    0.14750
  8 Mo   -0.00000    0.00094   -0.72562
  9 O     2.62564    0.02453   -0.21530
 10 O    -2.62564    0.02453   -0.21530
 11 O    -0.00000    0.00703    2.33768
 12 O    -0.00000    0.01552    0.01067
 13 Mo    0.00000   -0.00331    0.00373
 14 Mo   -0.00000    0.02308    0.00223
 15 O     0.00950    0.00070    0.01793
 16 O    -0.00950    0.00070    0.01793
 17 O     0.00000   -0.00608   -0.03889
 18 O    -0.00000    0.00258    0.02491
 19 Mo    0.00000    0.00168    0.01086
 20 Mo   -0.00000    0.08346    0.03633
 21 O    -0.04282    0.01308    0.04643
 22 O     0.04282    0.01308    0.04643
 23 O     0.00000   -0.03231   -0.00739
 24 O     0.00000   -0.00280    0.76903
 25 Mo   -0.00000    0.00092   -3.09292
 26 Mo    0.00000   -0.00331    2.36248
 27 O     2.47617   -0.00086   -0.42871
 28 O    -2.47617   -0.00086   -0.42871
 29 O    -0.00000    0.00988    2.37042
 30 O     0.00000   -0.00755   -3.02225
 31 Mo   -0.00000    0.20821    0.14712
 32 Mo    0.00000   -0.01300   -0.58272
 33 O     2.62600   -0.02046   -0.21613
 34 O    -2.62600   -0.02046   -0.21613
 35 O    -0.00000    0.06666    2.30600
 36 O     0.00000   -0.00529    0.02461
 37 Mo    0.00000    0.00155    0.01314
 38 Mo    0.00000   -0.00790    0.00487
 39 O    -0.00341   -0.00216    0.01175
 40 O     0.00341   -0.00216    0.01175
 41 O    -0.00000    0.01357   -0.00851
 42 O     0.00000    0.00201   -0.00451
 43 Mo    0.00000   -0.02420   -0.01183
 44 Mo    0.00000   -0.00332    0.00183
 45 O     0.02201    0.02007   -0.02228
 46 O    -0.02201    0.02007   -0.02228
 47 O     0.00000   -0.00659    0.01326
 48 O    -0.00000    0.00338    0.76811
 49 Mo    0.00000   -0.00052   -3.08432
 50 Mo   -0.00000    0.00316    2.36390
 51 O     2.46536    0.00008   -0.43007
 52 O    -2.46536    0.00008   -0.43007
 53 O     0.00000   -0.00380    2.37020
 54 O    -0.00000    0.00629   -3.02446
 55 Mo   -0.00000    0.00179    0.38578
 56 Mo   -0.00000    0.00903   -0.59328
 57 O     2.60972    0.00316   -0.24398
 58 O    -2.60972    0.00316   -0.24398
 59 O     0.00000   -0.06179    2.31857
 60 O     0.00000   -0.02060    0.01656
 61 Mo    0.00000   -0.01428    0.00119
 62 Mo    0.00000   -0.02893    0.00153
 63 O     0.00700   -0.01630    0.00085
 64 O    -0.00700   -0.01630    0.00085
 65 O    -0.00000    0.00411   -0.02434
 66 O     0.00000   -0.00106    0.01501
 67 Mo   -0.00000    0.01416   -0.00023
 68 Mo    0.00000   -0.03193    0.06141
 69 O     0.00095    0.00008    0.01564
 70 O    -0.00095    0.00008    0.01564
 71 O     0.00000   -0.03038   -0.00107
 72 N     0.00000   -0.00229    0.04722
 73 N     0.00000   -0.06140   -0.05440

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    1.426760   24.730241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.510441   25.839750    ( 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  20:46:01  -5.05   +inf  -629.832798    3      1      
iter:   2  20:48:08  -4.31  -3.41  -629.898348    3      1      
iter:   3  20:50:16  -4.61  -2.74  -629.831580    3      1      
iter:   4  20:52:24  -5.10  -3.60  -629.832102    3      1      
iter:   5  20:54:31  -5.74  -4.41  -629.832278    3      1      
iter:   6  20:56:38  -5.86  -4.64  -629.832235    3      1      
iter:   7  20:58:46  -6.27  -4.60  -629.832276    2      1      
iter:   8  21:00:53  -6.56  -4.60  -629.832125    2      1      
iter:   9  21:03:01  -6.89  -5.12  -629.832111    2      1      
iter:  10  21:05:09  -7.33  -5.22  -629.832152    2      1      
iter:  11  21:07:16  -7.25  -5.00  -629.832025    2      1      
iter:  12  21:09:24  -7.64  -4.94  -629.832121    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243562, -43.889774, 0.045592) |e|*Ang

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

Kinetic:       +212.173347
Potential:     -419.334014
External:        +0.000000
XC:            -434.469388
Entropy (-ST):   -1.303436
Local:          +12.449653
--------------------------
Free energy:   -630.483840
Extrapolated:  -629.832121

Fermi level: -4.81616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73547    0.06857
  0   316     -4.68794    0.04826
  0   317     -4.60938    0.02495
  0   318     -4.56903    0.01731

  1   315     -4.91903    0.32740
  1   316     -4.91075    0.32013
  1   317     -4.86179    0.27206
  1   318     -4.82874    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77046
  1 Mo    0.00000   -0.00709   -3.09240
  2 Mo    0.00000   -0.00015    2.37037
  3 O     2.47695    0.00117   -0.42872
  4 O    -2.47695    0.00117   -0.42872
  5 O    -0.00000    0.00356    2.37579
  6 O     0.00000   -0.00091   -3.05734
  7 Mo    0.00000   -0.19251    0.14693
  8 Mo   -0.00000    0.00094   -0.72599
  9 O     2.62572    0.02453   -0.21542
 10 O    -2.62572    0.02453   -0.21542
 11 O    -0.00000    0.00703    2.33784
 12 O    -0.00000    0.01554    0.01081
 13 Mo    0.00000   -0.00341    0.00314
 14 Mo   -0.00000    0.02308    0.00199
 15 O     0.00957    0.00071    0.01765
 16 O    -0.00957    0.00071    0.01765
 17 O     0.00000   -0.00692   -0.03818
 18 O    -0.00000    0.00259    0.02483
 19 Mo    0.00000    0.00178    0.01115
 20 Mo   -0.00000    0.08623    0.03423
 21 O    -0.04365    0.01367    0.04919
 22 O     0.04365    0.01367    0.04919
 23 O     0.00000   -0.03231   -0.00687
 24 O     0.00000   -0.00279    0.76902
 25 Mo   -0.00000    0.00092   -3.09312
 26 Mo    0.00000   -0.00331    2.36190
 27 O     2.47590   -0.00087   -0.42890
 28 O    -2.47590   -0.00087   -0.42890
 29 O    -0.00000    0.00988    2.37019
 30 O     0.00000   -0.00752   -3.02255
 31 Mo   -0.00000    0.20818    0.14654
 32 Mo    0.00000   -0.01303   -0.58319
 33 O     2.62609   -0.02046   -0.21624
 34 O    -2.62609   -0.02046   -0.21624
 35 O    -0.00000    0.06667    2.30613
 36 O     0.00000   -0.00534    0.02470
 37 Mo    0.00000    0.00150    0.01292
 38 Mo    0.00000   -0.00788    0.00466
 39 O    -0.00334   -0.00218    0.01144
 40 O     0.00334   -0.00218    0.01144
 41 O    -0.00000    0.01371   -0.00924
 42 O     0.00000    0.00186   -0.00441
 43 Mo    0.00000   -0.02442   -0.01163
 44 Mo    0.00000   -0.00270    0.00216
 45 O     0.02137    0.01959   -0.02025
 46 O    -0.02137    0.01959   -0.02025
 47 O     0.00000   -0.00709    0.01429
 48 O    -0.00000    0.00337    0.76810
 49 Mo    0.00000   -0.00053   -3.08455
 50 Mo   -0.00000    0.00317    2.36332
 51 O     2.46509    0.00008   -0.43026
 52 O    -2.46509    0.00008   -0.43026
 53 O     0.00000   -0.00379    2.36995
 54 O    -0.00000    0.00627   -3.02475
 55 Mo   -0.00000    0.00178    0.38523
 56 Mo   -0.00000    0.00906   -0.59368
 57 O     2.60981    0.00316   -0.24410
 58 O    -2.60981    0.00316   -0.24410
 59 O     0.00000   -0.06179    2.31869
 60 O     0.00000   -0.02064    0.01655
 61 Mo    0.00000   -0.01429    0.00116
 62 Mo    0.00000   -0.02895    0.00137
 63 O     0.00692   -0.01630    0.00056
 64 O    -0.00692   -0.01630    0.00056
 65 O    -0.00000    0.00414   -0.02497
 66 O     0.00000   -0.00089    0.01506
 67 Mo   -0.00000    0.01425   -0.00033
 68 Mo    0.00000   -0.03221    0.06241
 69 O     0.00060    0.00007    0.01725
 70 O    -0.00060    0.00007    0.01725
 71 O     0.00000   -0.02998   -0.00003
 72 N     0.00000   -0.00816   -0.04982
 73 N     0.00000   -0.05444    0.05560

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    1.431593   24.729706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.505578   25.840875    ( 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  21:26:00  -3.73   +inf  -629.832180    3      1      
iter:   2  21:28:08  -4.30  -3.61  -629.837007    3      1      
iter:   3  21:30:15  -4.66  -3.39  -629.831423    3      1      
iter:   4  21:32:23  -4.99  -3.60  -629.833276    3      1      
iter:   5  21:34:31  -5.21  -3.93  -629.831943    3      1      
iter:   6  21:36:43  -5.31  -4.18  -629.832131    3      1      
iter:   7  21:39:09  -5.66  -4.38  -629.832096    2      1      
iter:   8  21:41:34  -5.92  -4.35  -629.832394    2      1      
iter:   9  21:43:58  -6.15  -4.56  -629.832441    2      1      
iter:  10  21:46:22  -6.61  -4.72  -629.832345    2      1      
iter:  11  21:48:48  -6.81  -4.94  -629.832586    2      1      
iter:  12  21:51:13  -6.78  -4.49  -629.832340    2      1      
iter:  13  21:53:37  -7.19  -5.20  -629.832340    2      1      
iter:  14  21:56:01  -7.42  -5.27  -629.832374    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243571, -43.887587, 0.044261) |e|*Ang

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

Kinetic:       +212.021649
Potential:     -419.213441
External:        +0.000000
XC:            -434.437821
Entropy (-ST):   -1.303455
Local:          +12.448966
--------------------------
Free energy:   -630.484102
Extrapolated:  -629.832374

Fermi level: -4.81745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73674    0.06856
  0   316     -4.68924    0.04826
  0   317     -4.61066    0.02494
  0   318     -4.57032    0.01731

  1   315     -4.92032    0.32740
  1   316     -4.91208    0.32016
  1   317     -4.86308    0.27205
  1   318     -4.83005    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77058
  1 Mo    0.00000   -0.00706   -3.09254
  2 Mo    0.00000   -0.00013    2.37069
  3 O     2.47695    0.00117   -0.42859
  4 O    -2.47695    0.00117   -0.42859
  5 O    -0.00000    0.00353    2.37595
  6 O     0.00000   -0.00089   -3.05727
  7 Mo    0.00000   -0.19256    0.14722
  8 Mo   -0.00000    0.00097   -0.72588
  9 O     2.62566    0.02454   -0.21537
 10 O    -2.62566    0.02454   -0.21537
 11 O    -0.00000    0.00702    2.33787
 12 O    -0.00000    0.01566    0.01082
 13 Mo    0.00000   -0.00399    0.00230
 14 Mo   -0.00000    0.02315    0.00206
 15 O     0.00966    0.00073    0.01799
 16 O    -0.00966    0.00073    0.01799
 17 O     0.00000   -0.01243   -0.03870
 18 O    -0.00000    0.00263    0.02506
 19 Mo    0.00000    0.00135    0.01067
 20 Mo   -0.00000    0.10710    0.03693
 21 O    -0.04337    0.01377    0.04835
 22 O     0.04337    0.01377    0.04835
 23 O     0.00000   -0.03215   -0.00760
 24 O     0.00000   -0.00279    0.76912
 25 Mo   -0.00000    0.00095   -3.09326
 26 Mo    0.00000   -0.00331    2.36224
 27 O     2.47592   -0.00087   -0.42877
 28 O    -2.47592   -0.00087   -0.42877
 29 O    -0.00000    0.00991    2.37045
 30 O     0.00000   -0.00750   -3.02243
 31 Mo   -0.00000    0.20820    0.14682
 32 Mo    0.00000   -0.01304   -0.58333
 33 O     2.62607   -0.02042   -0.21613
 34 O    -2.62607   -0.02042   -0.21613
 35 O    -0.00000    0.06669    2.30617
 36 O     0.00000   -0.00570    0.02508
 37 Mo    0.00000    0.00100    0.01446
 38 Mo    0.00000   -0.00798    0.00459
 39 O    -0.00334   -0.00220    0.01157
 40 O     0.00334   -0.00220    0.01157
 41 O    -0.00000    0.01431   -0.00894
 42 O    -0.00000    0.00213   -0.00445
 43 Mo    0.00000   -0.02449   -0.01214
 44 Mo    0.00000   -0.00287    0.00044
 45 O     0.02338    0.02101   -0.02528
 46 O    -0.02338    0.02101   -0.02528
 47 O     0.00000   -0.00671    0.01306
 48 O    -0.00000    0.00338    0.76826
 49 Mo    0.00000   -0.00061   -3.08467
 50 Mo   -0.00000    0.00315    2.36365
 51 O     2.46510    0.00008   -0.43013
 52 O    -2.46510    0.00008   -0.43013
 53 O     0.00000   -0.00378    2.37004
 54 O    -0.00000    0.00627   -3.02462
 55 Mo   -0.00000    0.00178    0.38548
 56 Mo   -0.00000    0.00900   -0.59329
 57 O     2.60976    0.00311   -0.24402
 58 O    -2.60976    0.00311   -0.24402
 59 O     0.00000   -0.06179    2.31869
 60 O     0.00000   -0.02101    0.01635
 61 Mo    0.00000   -0.01423    0.00114
 62 Mo    0.00000   -0.02889    0.00118
 63 O     0.00710   -0.01628    0.00083
 64 O    -0.00710   -0.01628    0.00083
 65 O    -0.00000    0.00513   -0.02367
 66 O     0.00000   -0.00097    0.01510
 67 Mo   -0.00000    0.01448   -0.00035
 68 Mo    0.00000   -0.03149    0.06285
 69 O     0.00099   -0.00009    0.01562
 70 O    -0.00099   -0.00009    0.01562
 71 O     0.00000   -0.03069   -0.00141
 72 N     0.00000   -0.02285    0.06870
 73 N     0.00000   -0.05933   -0.07500

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    1.431552   24.729936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.505399   25.840542    ( 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  22:31:57  -5.34   +inf  -629.833250    3      1      
iter:   2  22:34:22  -3.96  -3.24  -629.994406    3      1      
iter:   3  22:36:46  -4.24  -2.53  -629.832337    3      1      
iter:   4  22:39:10  -4.95  -4.20  -629.832367    2      1      
iter:   5  22:41:34  -5.44  -4.38  -629.832382    2      1      
iter:   6  22:44:01  -5.75  -4.56  -629.832530    2      1      
iter:   7  22:46:27  -6.01  -4.63  -629.832465    2      1      
iter:   8  22:48:51  -6.40  -4.79  -629.832487    2      1      
iter:   9  22:51:15  -6.64  -4.80  -629.832386    2      1      
iter:  10  22:53:41  -7.05  -5.30  -629.832417    2      1      
iter:  11  22:56:08  -7.16  -5.12  -629.832370    2      1      
iter:  12  22:58:33  -7.47  -5.19  -629.832372    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243557, -43.888172, 0.044780) |e|*Ang

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

Kinetic:       +212.117010
Potential:     -419.289818
External:        +0.000000
XC:            -434.457036
Entropy (-ST):   -1.303512
Local:          +12.449227
--------------------------
Free energy:   -630.484128
Extrapolated:  -629.832372

Fermi level: -4.81683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73605    0.06852
  0   316     -4.68875    0.04831
  0   317     -4.61006    0.02495
  0   318     -4.56966    0.01730

  1   315     -4.91974    0.32744
  1   316     -4.91132    0.32005
  1   317     -4.86243    0.27203
  1   318     -4.82952    0.23631



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77033
  1 Mo    0.00000   -0.00706   -3.09209
  2 Mo    0.00000   -0.00013    2.37100
  3 O     2.47732    0.00117   -0.42847
  4 O    -2.47732    0.00117   -0.42847
  5 O    -0.00000    0.00353    2.37623
  6 O     0.00000   -0.00089   -3.05675
  7 Mo    0.00000   -0.19252    0.14732
  8 Mo   -0.00000    0.00096   -0.72568
  9 O     2.62568    0.02457   -0.21529
 10 O    -2.62568    0.02457   -0.21529
 11 O    -0.00000    0.00702    2.33795
 12 O    -0.00000    0.01564    0.01099
 13 Mo    0.00000   -0.00397    0.00220
 14 Mo   -0.00000    0.02317    0.00221
 15 O     0.00955    0.00066    0.01783
 16 O    -0.00955    0.00066    0.01783
 17 O     0.00000   -0.01268   -0.03824
 18 O    -0.00000    0.00266    0.02488
 19 Mo    0.00000    0.00163    0.01123
 20 Mo   -0.00000    0.10762    0.03570
 21 O    -0.04369    0.01382    0.05015
 22 O     0.04369    0.01382    0.05015
 23 O     0.00000   -0.03218   -0.00743
 24 O     0.00000   -0.00279    0.76887
 25 Mo   -0.00000    0.00094   -3.09280
 26 Mo    0.00000   -0.00332    2.36253
 27 O     2.47628   -0.00087   -0.42865
 28 O    -2.47628   -0.00087   -0.42865
 29 O    -0.00000    0.00991    2.37070
 30 O     0.00000   -0.00754   -3.02194
 31 Mo   -0.00000    0.20816    0.14691
 32 Mo    0.00000   -0.01307   -0.58318
 33 O     2.62609   -0.02045   -0.21605
 34 O    -2.62609   -0.02045   -0.21605
 35 O    -0.00000    0.06667    2.30633
 36 O     0.00000   -0.00571    0.02517
 37 Mo    0.00000    0.00106    0.01428
 38 Mo    0.00000   -0.00790    0.00507
 39 O    -0.00349   -0.00213    0.01146
 40 O     0.00349   -0.00213    0.01146
 41 O    -0.00000    0.01433   -0.00948
 42 O     0.00000    0.00196   -0.00457
 43 Mo    0.00000   -0.02484   -0.01139
 44 Mo    0.00000   -0.00327    0.00161
 45 O     0.02233    0.02038   -0.02279
 46 O    -0.02233    0.02038   -0.02279
 47 O     0.00000   -0.00705    0.01407
 48 O    -0.00000    0.00338    0.76801
 49 Mo    0.00000   -0.00060   -3.08425
 50 Mo   -0.00000    0.00316    2.36394
 51 O     2.46547    0.00008   -0.43001
 52 O    -2.46547    0.00008   -0.43001
 53 O     0.00000   -0.00377    2.37029
 54 O    -0.00000    0.00632   -3.02414
 55 Mo   -0.00000    0.00178    0.38561
 56 Mo   -0.00000    0.00904   -0.59314
 57 O     2.60980    0.00312   -0.24392
 58 O    -2.60980    0.00312   -0.24392
 59 O     0.00000   -0.06178    2.31885
 60 O     0.00000   -0.02100    0.01642
 61 Mo    0.00000   -0.01424    0.00132
 62 Mo    0.00000   -0.02897    0.00166
 63 O     0.00674   -0.01629    0.00060
 64 O    -0.00674   -0.01629    0.00060
 65 O    -0.00000    0.00499   -0.02416
 66 O     0.00000   -0.00085    0.01498
 67 Mo   -0.00000    0.01456    0.00001
 68 Mo    0.00000   -0.03237    0.06249
 69 O     0.00051   -0.00004    0.01698
 70 O    -0.00051   -0.00004    0.01698
 71 O     0.00000   -0.03034   -0.00037
 72 N     0.00000   -0.01070    0.00047
 73 N     0.00000   -0.05988    0.00448

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    1.433050   24.729424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.503610   25.840980    ( 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  23:21:33  -4.61   +inf  -629.836554    3      1      
iter:   2  23:24:01  -4.38  -3.50  -629.863579    3      1      
iter:   3  23:26:26  -4.57  -2.78  -629.832936    3      1      
iter:   4  23:28:51  -5.17  -4.01  -629.832719    2      1      
iter:   5  23:31:19  -5.70  -4.28  -629.832208    3      1      
iter:   6  23:33:48  -5.78  -4.46  -629.832256    3      1      
iter:   7  23:36:14  -6.17  -4.59  -629.832248    2      1      
iter:   8  23:38:39  -6.41  -4.56  -629.832407    2      1      
iter:   9  23:41:04  -6.75  -5.05  -629.832422    2      1      
iter:  10  23:43:29  -7.14  -5.12  -629.832398    2      1      
iter:  11  23:45:45  -7.21  -4.94  -629.832451    2      1      
iter:  12  23:47:57  -7.55  -5.05  -629.832285    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243596, -43.887480, 0.043378) |e|*Ang

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

Kinetic:       +211.975819
Potential:     -419.172987
External:        +0.000000
XC:            -434.431643
Entropy (-ST):   -1.303796
Local:          +12.448424
--------------------------
Free energy:   -630.484183
Extrapolated:  -629.832285

Fermi level: -4.81783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73686    0.06843
  0   316     -4.69019    0.04848
  0   317     -4.61114    0.02497
  0   318     -4.57077    0.01732

  1   315     -4.92099    0.32765
  1   316     -4.91203    0.31978
  1   317     -4.86330    0.27189
  1   318     -4.83084    0.23666



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76994
  1 Mo    0.00000   -0.00705   -3.09192
  2 Mo    0.00000   -0.00013    2.37161
  3 O     2.47813    0.00116   -0.42833
  4 O    -2.47813    0.00116   -0.42833
  5 O    -0.00000    0.00352    2.37662
  6 O     0.00000   -0.00090   -3.05642
  7 Mo    0.00000   -0.19251    0.14826
  8 Mo   -0.00000    0.00097   -0.72493
  9 O     2.62573    0.02456   -0.21499
 10 O    -2.62573    0.02456   -0.21499
 11 O    -0.00000    0.00701    2.33759
 12 O    -0.00000    0.01569    0.01088
 13 Mo    0.00000   -0.00416    0.00223
 14 Mo   -0.00000    0.02322    0.00241
 15 O     0.00936    0.00060    0.01803
 16 O    -0.00936    0.00060    0.01803
 17 O     0.00000   -0.01458   -0.03999
 18 O    -0.00000    0.00268    0.02500
 19 Mo    0.00000    0.00198    0.01240
 20 Mo   -0.00000    0.11520    0.04111
 21 O    -0.04369    0.01333    0.05071
 22 O     0.04369    0.01333    0.05071
 23 O     0.00000   -0.03216   -0.00728
 24 O     0.00000   -0.00278    0.76846
 25 Mo   -0.00000    0.00095   -3.09264
 26 Mo    0.00000   -0.00331    2.36311
 27 O     2.47710   -0.00086   -0.42850
 28 O    -2.47710   -0.00086   -0.42850
 29 O    -0.00000    0.00993    2.37114
 30 O     0.00000   -0.00758   -3.02157
 31 Mo   -0.00000    0.20814    0.14786
 32 Mo    0.00000   -0.01309   -0.58247
 33 O     2.62616   -0.02043   -0.21573
 34 O    -2.62616   -0.02043   -0.21573
 35 O    -0.00000    0.06666    2.30612
 36 O     0.00000   -0.00575    0.02518
 37 Mo    0.00000    0.00082    0.01518
 38 Mo    0.00000   -0.00790    0.00553
 39 O    -0.00370   -0.00204    0.01157
 40 O     0.00370   -0.00204    0.01157
 41 O    -0.00000    0.01462   -0.00877
 42 O    -0.00000    0.00207   -0.00515
 43 Mo    0.00000   -0.02527   -0.01025
 44 Mo    0.00000   -0.00374    0.00133
 45 O     0.02316    0.02137   -0.02401
 46 O    -0.02316    0.02137   -0.02401
 47 O     0.00000   -0.00651    0.01413
 48 O    -0.00000    0.00337    0.76762
 49 Mo    0.00000   -0.00063   -3.08408
 50 Mo   -0.00000    0.00314    2.36453
 51 O     2.46628    0.00008   -0.42986
 52 O    -2.46628    0.00008   -0.42986
 53 O     0.00000   -0.00378    2.37068
 54 O    -0.00000    0.00636   -3.02375
 55 Mo   -0.00000    0.00178    0.38658
 56 Mo   -0.00000    0.00905   -0.59229
 57 O     2.60988    0.00310   -0.24361
 58 O    -2.60988    0.00310   -0.24361
 59 O     0.00000   -0.06178    2.31860
 60 O     0.00000   -0.02121    0.01621
 61 Mo    0.00000   -0.01425    0.00148
 62 Mo    0.00000   -0.02900    0.00198
 63 O     0.00651   -0.01629    0.00053
 64 O    -0.00651   -0.01629    0.00053
 65 O    -0.00000    0.00514   -0.02300
 66 O     0.00000   -0.00089    0.01452
 67 Mo   -0.00000    0.01467    0.00178
 68 Mo    0.00000   -0.03169    0.06300
 69 O     0.00006   -0.00012    0.01695
 70 O    -0.00006   -0.00012    0.01695
 71 O     0.00000   -0.03099   -0.00035
 72 N     0.00000   -0.01133    0.07406
 73 N     0.00000   -0.05725   -0.07936

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    1.436102   24.729456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.499915   25.840916    ( 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  00:08:51  -3.93   +inf  -629.890960    2      1      
iter:   2  00:11:05  -3.01  -2.78  -631.039801    3      1      
iter:   3  00:13:18  -3.34  -2.04  -629.834114    3      1      
iter:   4  00:15:33  -4.02  -3.68  -629.834152    3      1      
iter:   5  00:17:47  -4.56  -3.81  -629.833157    3      1      
iter:   6  00:20:02  -4.90  -4.15  -629.832696    2      1      
iter:   7  00:22:18  -5.16  -4.53  -629.832646    2      1      
iter:   8  00:24:32  -5.53  -4.61  -629.832371    2      1      
iter:   9  00:26:46  -5.71  -4.56  -629.832628    2      1      
iter:  10  00:29:00  -6.02  -4.67  -629.832524    2      1      
iter:  11  00:31:13  -6.24  -4.81  -629.832626    2      1      
iter:  12  00:33:22  -6.58  -4.58  -629.832448    2      1      
iter:  13  00:35:30  -6.82  -4.92  -629.832421    2      1      
iter:  14  00:37:38  -7.02  -4.92  -629.832563    2      1      
iter:  15  00:39:45  -7.36  -4.95  -629.832403    1      1      
iter:  16  00:41:53  -7.53  -4.93  -629.832492    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243593, -43.887478, 0.044606) |e|*Ang

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

Kinetic:       +212.055017
Potential:     -419.236218
External:        +0.000000
XC:            -434.448094
Entropy (-ST):   -1.303497
Local:          +12.448551
--------------------------
Free energy:   -630.484241
Extrapolated:  -629.832492

Fermi level: -4.81709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73633    0.06853
  0   316     -4.68898    0.04830
  0   317     -4.61030    0.02495
  0   318     -4.56993    0.01731

  1   315     -4.91999    0.32743
  1   316     -4.91163    0.32008
  1   317     -4.86269    0.27203
  1   318     -4.82977    0.23629



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77014
  1 Mo    0.00000   -0.00703   -3.09251
  2 Mo    0.00000   -0.00012    2.37031
  3 O     2.47716    0.00116   -0.42871
  4 O    -2.47716    0.00116   -0.42871
  5 O    -0.00000    0.00349    2.37618
  6 O     0.00000   -0.00089   -3.05738
  7 Mo    0.00000   -0.19258    0.14753
  8 Mo   -0.00000    0.00099   -0.72559
  9 O     2.62557    0.02457   -0.21535
 10 O    -2.62557    0.02457   -0.21535
 11 O    -0.00000    0.00701    2.33752
 12 O    -0.00000    0.01577    0.01097
 13 Mo    0.00000   -0.00447    0.00093
 14 Mo   -0.00000    0.02330    0.00236
 15 O     0.00954    0.00073    0.01811
 16 O    -0.00954    0.00073    0.01811
 17 O     0.00000   -0.01832   -0.04003
 18 O    -0.00000    0.00272    0.02496
 19 Mo    0.00000    0.00135    0.01153
 20 Mo   -0.00000    0.12864    0.03873
 21 O    -0.04376    0.01410    0.05218
 22 O     0.04376    0.01410    0.05218
 23 O     0.00000   -0.03202   -0.00693
 24 O     0.00000   -0.00278    0.76865
 25 Mo   -0.00000    0.00096   -3.09323
 26 Mo    0.00000   -0.00332    2.36184
 27 O     2.47614   -0.00086   -0.42888
 28 O    -2.47614   -0.00086   -0.42888
 29 O    -0.00000    0.00994    2.37081
 30 O     0.00000   -0.00753   -3.02258
 31 Mo   -0.00000    0.20818    0.14713
 32 Mo    0.00000   -0.01308   -0.58322
 33 O     2.62603   -0.02041   -0.21605
 34 O    -2.62603   -0.02041   -0.21605
 35 O    -0.00000    0.06668    2.30595
 36 O     0.00000   -0.00609    0.02546
 37 Mo    0.00000    0.00053    0.01531
 38 Mo    0.00000   -0.00792    0.00504
 39 O    -0.00361   -0.00216    0.01152
 40 O     0.00361   -0.00216    0.01152
 41 O    -0.00000    0.01509   -0.01038
 42 O    -0.00000    0.00227   -0.00466
 43 Mo    0.00000   -0.02512   -0.01101
 44 Mo    0.00000   -0.00327    0.00187
 45 O     0.02370    0.02130   -0.02481
 46 O    -0.02370    0.02130   -0.02481
 47 O     0.00000   -0.00723    0.01436
 48 O    -0.00000    0.00338    0.76785
 49 Mo    0.00000   -0.00068   -3.08462
 50 Mo   -0.00000    0.00314    2.36326
 51 O     2.46530    0.00008   -0.43024
 52 O    -2.46530    0.00008   -0.43024
 53 O     0.00000   -0.00374    2.37023
 54 O    -0.00000    0.00633   -3.02475
 55 Mo   -0.00000    0.00179    0.38583
 56 Mo   -0.00000    0.00901   -0.59269
 57 O     2.60970    0.00308   -0.24400
 58 O    -2.60970    0.00308   -0.24400
 59 O     0.00000   -0.06179    2.31837
 60 O     0.00000   -0.02138    0.01606
 61 Mo    0.00000   -0.01423    0.00126
 62 Mo    0.00000   -0.02907    0.00151
 63 O     0.00693   -0.01630    0.00073
 64 O    -0.00693   -0.01630    0.00073
 65 O    -0.00000    0.00571   -0.02376
 66 O     0.00000   -0.00097    0.01496
 67 Mo   -0.00000    0.01489    0.00041
 68 Mo    0.00000   -0.03202    0.06440
 69 O     0.00058   -0.00013    0.01693
 70 O    -0.00058   -0.00013    0.01693
 71 O     0.00000   -0.03050   -0.00023
 72 N     0.00000   -0.05011    0.01473
 73 N     0.00000   -0.01302   -0.01298

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    1.440314   24.729082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.493725   25.841309    ( 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  00:59:18  -3.74   +inf  -629.832040    3      1      
iter:   2  01:01:42  -4.38  -4.37  -629.831395    2      1      
iter:   3  01:04:07  -4.75  -3.99  -629.832859    2      1      
iter:   4  01:06:34  -5.04  -4.01  -629.831720    2      1      
iter:   5  01:09:00  -5.24  -4.30  -629.831856    3      1      
iter:   6  01:11:25  -5.47  -4.20  -629.831987    2      1      
iter:   7  01:13:49  -5.72  -4.72  -629.831943    2      1      
iter:   8  01:16:13  -5.95  -4.63  -629.832123    2      1      
iter:   9  01:18:38  -6.33  -5.02  -629.832064    2      1      
iter:  10  01:21:04  -6.64  -5.06  -629.832180    2      1      
iter:  11  01:23:29  -6.91  -4.83  -629.832116    2      1      
iter:  12  01:25:53  -7.15  -4.98  -629.831995    2      1      
iter:  13  01:28:17  -7.48  -4.89  -629.832060    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243572, -43.887254, 0.044463) |e|*Ang

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

Kinetic:       +212.045668
Potential:     -419.231163
External:        +0.000000
XC:            -434.443484
Entropy (-ST):   -1.303512
Local:          +12.448674
--------------------------
Free energy:   -630.483816
Extrapolated:  -629.832060

Fermi level: -4.81726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73652    0.06854
  0   316     -4.68914    0.04830
  0   317     -4.61047    0.02495
  0   318     -4.57018    0.01732

  1   315     -4.92019    0.32746
  1   316     -4.91180    0.32009
  1   317     -4.86285    0.27202
  1   318     -4.82988    0.23623



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77035
  1 Mo    0.00000   -0.00701   -3.09272
  2 Mo    0.00000   -0.00011    2.37051
  3 O     2.47708    0.00117   -0.42867
  4 O    -2.47708    0.00117   -0.42867
  5 O    -0.00000    0.00347    2.37610
  6 O     0.00000   -0.00089   -3.05717
  7 Mo    0.00000   -0.19255    0.14742
  8 Mo   -0.00000    0.00102   -0.72578
  9 O     2.62567    0.02459   -0.21540
 10 O    -2.62567    0.02459   -0.21540
 11 O    -0.00000    0.00700    2.33772
 12 O    -0.00000    0.01589    0.01081
 13 Mo    0.00000   -0.00509   -0.00035
 14 Mo   -0.00000    0.02337    0.00193
 15 O     0.00966    0.00069    0.01790
 16 O    -0.00966    0.00069    0.01790
 17 O     0.00000   -0.02406   -0.03970
 18 O    -0.00000    0.00277    0.02501
 19 Mo    0.00000    0.00129    0.01141
 20 Mo   -0.00000    0.15068    0.03699
 21 O    -0.04384    0.01423    0.05264
 22 O     0.04384    0.01423    0.05264
 23 O     0.00000   -0.03188   -0.00710
 24 O     0.00000   -0.00279    0.76884
 25 Mo   -0.00000    0.00098   -3.09344
 26 Mo    0.00000   -0.00333    2.36203
 27 O     2.47606   -0.00087   -0.42884
 28 O    -2.47606   -0.00087   -0.42884
 29 O    -0.00000    0.00997    2.37075
 30 O     0.00000   -0.00749   -3.02237
 31 Mo   -0.00000    0.20813    0.14700
 32 Mo    0.00000   -0.01310   -0.58373
 33 O     2.62618   -0.02039   -0.21604
 34 O    -2.62618   -0.02039   -0.21604
 35 O    -0.00000    0.06670    2.30620
 36 O     0.00000   -0.00643    0.02564
 37 Mo    0.00000    0.00011    0.01638
 38 Mo    0.00000   -0.00799    0.00470
 39 O    -0.00359   -0.00212    0.01111
 40 O     0.00359   -0.00212    0.01111
 41 O    -0.00000    0.01555   -0.01044
 42 O    -0.00000    0.00225   -0.00487
 43 Mo    0.00000   -0.02564   -0.01094
 44 Mo    0.00000   -0.00352    0.00072
 45 O     0.02492    0.02217   -0.02820
 46 O    -0.02492    0.02217   -0.02820
 47 O     0.00000   -0.00729    0.01419
 48 O    -0.00000    0.00339    0.76810
 49 Mo    0.00000   -0.00075   -3.08484
 50 Mo   -0.00000    0.00314    2.36345
 51 O     2.46523    0.00007   -0.43020
 52 O    -2.46523    0.00007   -0.43020
 53 O     0.00000   -0.00373    2.37002
 54 O    -0.00000    0.00632   -3.02451
 55 Mo   -0.00000    0.00179    0.38571
 56 Mo   -0.00000    0.00897   -0.59272
 57 O     2.60981    0.00305   -0.24398
 58 O    -2.60981    0.00305   -0.24398
 59 O     0.00000   -0.06178    2.31857
 60 O     0.00000   -0.02171    0.01564
 61 Mo    0.00000   -0.01419    0.00093
 62 Mo    0.00000   -0.02903    0.00109
 63 O     0.00687   -0.01630    0.00046
 64 O    -0.00687   -0.01630    0.00046
 65 O    -0.00000    0.00662   -0.02276
 66 O     0.00000   -0.00079    0.01482
 67 Mo   -0.00000    0.01520    0.00063
 68 Mo    0.00000   -0.03202    0.06391
 69 O     0.00063   -0.00022    0.01654
 70 O    -0.00063   -0.00022    0.01654
 71 O     0.00000   -0.03080   -0.00048
 72 N     0.00000   -0.11908    0.04510
 73 N    -0.00000    0.05277   -0.06332

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    1.443777   24.728940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.487759   25.841469    ( 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  01:54:16  -3.83   +inf  -629.830697    2      1      
iter:   2  01:56:41  -4.42  -4.03  -629.836077    2      1      
iter:   3  01:59:07  -4.76  -3.45  -629.830941    2      1      
iter:   4  02:01:32  -5.09  -4.09  -629.831485    3      1      
iter:   5  02:03:58  -5.33  -4.30  -629.831344    2      1      
iter:   6  02:06:26  -5.48  -4.68  -629.831267    2      1      
iter:   7  02:08:52  -5.72  -4.80  -629.831376    2      1      
iter:   8  02:11:18  -5.98  -4.76  -629.831250    2      1      
iter:   9  02:13:42  -6.30  -5.04  -629.831337    2      1      
iter:  10  02:16:17  -6.73  -5.08  -629.831262    2      1      
iter:  11  02:18:44  -7.03  -5.13  -629.831312    2      1      
iter:  12  02:21:09  -7.37  -5.12  -629.831274    2      1      
iter:  13  02:23:33  -7.67  -5.29  -629.831313    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243579, -43.887585, 0.044658) |e|*Ang

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

Kinetic:       +212.064194
Potential:     -419.246049
External:        +0.000000
XC:            -434.446777
Entropy (-ST):   -1.303447
Local:          +12.449044
--------------------------
Free energy:   -630.483036
Extrapolated:  -629.831313

Fermi level: -4.81718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73648    0.06857
  0   316     -4.68898    0.04827
  0   317     -4.61036    0.02494
  0   318     -4.57008    0.01732

  1   315     -4.92007    0.32742
  1   316     -4.91178    0.32014
  1   317     -4.86278    0.27204
  1   318     -4.82977    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77030
  1 Mo    0.00000   -0.00698   -3.09301
  2 Mo    0.00000   -0.00010    2.37015
  3 O     2.47697    0.00117   -0.42883
  4 O    -2.47697    0.00117   -0.42883
  5 O    -0.00000    0.00345    2.37593
  6 O     0.00000   -0.00088   -3.05723
  7 Mo    0.00000   -0.19261    0.14730
  8 Mo   -0.00000    0.00103   -0.72595
  9 O     2.62560    0.02460   -0.21549
 10 O    -2.62560    0.02460   -0.21549
 11 O    -0.00000    0.00699    2.33772
 12 O    -0.00000    0.01596    0.01087
 13 Mo    0.00000   -0.00561   -0.00149
 14 Mo   -0.00000    0.02341    0.00214
 15 O     0.00978    0.00066    0.01811
 16 O    -0.00978    0.00066    0.01811
 17 O     0.00000   -0.02911   -0.04009
 18 O    -0.00000    0.00284    0.02520
 19 Mo    0.00000    0.00093    0.01102
 20 Mo   -0.00000    0.16901    0.03709
 21 O    -0.04379    0.01463    0.05441
 22 O     0.04379    0.01463    0.05441
 23 O     0.00000   -0.03174   -0.00706
 24 O     0.00000   -0.00278    0.76877
 25 Mo   -0.00000    0.00099   -3.09373
 26 Mo    0.00000   -0.00334    2.36169
 27 O     2.47596   -0.00086   -0.42898
 28 O    -2.47596   -0.00086   -0.42898
 29 O    -0.00000    0.00999    2.37063
 30 O     0.00000   -0.00747   -3.02243
 31 Mo   -0.00000    0.20816    0.14686
 32 Mo    0.00000   -0.01314   -0.58413
 33 O     2.62615   -0.02036   -0.21609
 34 O    -2.62615   -0.02036   -0.21609
 35 O    -0.00000    0.06671    2.30623
 36 O     0.00000   -0.00682    0.02597
 37 Mo    0.00000   -0.00014    0.01715
 38 Mo    0.00000   -0.00807    0.00478
 39 O    -0.00356   -0.00212    0.01121
 40 O     0.00356   -0.00212    0.01121
 41 O    -0.00000    0.01607   -0.01110
 42 O    -0.00000    0.00224   -0.00469
 43 Mo    0.00000   -0.02581   -0.01104
 44 Mo    0.00000   -0.00393    0.00169
 45 O     0.02523    0.02231   -0.02890
 46 O    -0.02523    0.02231   -0.02890
 47 O     0.00000   -0.00758    0.01431
 48 O    -0.00000    0.00339    0.76808
 49 Mo    0.00000   -0.00081   -3.08514
 50 Mo   -0.00000    0.00313    2.36311
 51 O     2.46513    0.00007   -0.43035
 52 O    -2.46513    0.00007   -0.43035
 53 O     0.00000   -0.00371    2.36976
 54 O    -0.00000    0.00633   -3.02457
 55 Mo   -0.00000    0.00178    0.38558
 56 Mo   -0.00000    0.00897   -0.59267
 57 O     2.60975    0.00301   -0.24404
 58 O    -2.60975    0.00301   -0.24404
 59 O     0.00000   -0.06179    2.31856
 60 O     0.00000   -0.02197    0.01545
 61 Mo    0.00000   -0.01416    0.00100
 62 Mo    0.00000   -0.02898    0.00112
 63 O     0.00698   -0.01628    0.00063
 64 O    -0.00698   -0.01628    0.00063
 65 O    -0.00000    0.00726   -0.02247
 66 O     0.00000   -0.00067    0.01499
 67 Mo   -0.00000    0.01544    0.00019
 68 Mo    0.00000   -0.03252    0.06500
 69 O     0.00068   -0.00034    0.01677
 70 O    -0.00068   -0.00034    0.01677
 71 O     0.00000   -0.03076   -0.00041
 72 N     0.00000   -0.16766    0.03718
 73 N    -0.00000    0.05561   -0.07474

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    1.447394   24.728860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.481840   25.841675    ( 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  02:42:20  -3.82   +inf  -629.829023    2      1      
iter:   2  02:44:44  -4.14  -3.50  -629.882667    3      1      
iter:   3  02:47:01  -4.44  -2.81  -629.830204    3      1      
iter:   4  02:49:18  -4.94  -4.13  -629.830336    3      1      
iter:   5  02:51:33  -5.18  -4.50  -629.829962    2      1      
iter:   6  02:53:49  -5.43  -4.36  -629.830251    2      1      
iter:   7  02:56:05  -5.64  -4.72  -629.830290    2      1      
iter:   8  02:58:21  -5.93  -4.85  -629.830339    2      1      
iter:   9  03:00:38  -6.23  -4.94  -629.830316    2      1      
iter:  10  03:02:55  -6.57  -5.08  -629.830217    2      1      
iter:  11  03:05:11  -6.93  -4.88  -629.830360    2      1      
iter:  12  03:07:29  -7.24  -4.95  -629.830262    2      1      
iter:  13  03:09:45  -7.52  -5.16  -629.830299    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243568, -43.888116, 0.045018) |e|*Ang

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

Kinetic:       +212.077593
Potential:     -419.257050
External:        +0.000000
XC:            -434.448716
Entropy (-ST):   -1.303459
Local:          +12.449603
--------------------------
Free energy:   -630.482029
Extrapolated:  -629.830299

Fermi level: -4.81684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73610    0.06854
  0   316     -4.68870    0.04829
  0   317     -4.61003    0.02494
  0   318     -4.56972    0.01731

  1   315     -4.91974    0.32743
  1   316     -4.91141    0.32011
  1   317     -4.86244    0.27203
  1   318     -4.82945    0.23621



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.77008
  1 Mo    0.00000   -0.00697   -3.09296
  2 Mo    0.00000   -0.00009    2.37046
  3 O     2.47705    0.00116   -0.42874
  4 O    -2.47705    0.00116   -0.42874
  5 O    -0.00000    0.00342    2.37601
  6 O     0.00000   -0.00088   -3.05699
  7 Mo    0.00000   -0.19262    0.14744
  8 Mo   -0.00000    0.00105   -0.72586
  9 O     2.62558    0.02460   -0.21550
 10 O    -2.62558    0.02460   -0.21550
 11 O    -0.00000    0.00698    2.33782
 12 O    -0.00000    0.01607    0.01106
 13 Mo    0.00000   -0.00610   -0.00259
 14 Mo   -0.00000    0.02353    0.00229
 15 O     0.00975    0.00069    0.01820
 16 O    -0.00975    0.00069    0.01820
 17 O     0.00000   -0.03411   -0.03963
 18 O    -0.00000    0.00290    0.02518
 19 Mo    0.00000    0.00071    0.01054
 20 Mo   -0.00000    0.18709    0.03489
 21 O    -0.04399    0.01495    0.05561
 22 O     0.04399    0.01495    0.05561
 23 O     0.00000   -0.03160   -0.00698
 24 O     0.00000   -0.00277    0.76855
 25 Mo   -0.00000    0.00102   -3.09369
 26 Mo    0.00000   -0.00333    2.36199
 27 O     2.47605   -0.00086   -0.42889
 28 O    -2.47605   -0.00086   -0.42889
 29 O    -0.00000    0.01003    2.37074
 30 O     0.00000   -0.00746   -3.02221
 31 Mo   -0.00000    0.20815    0.14699
 32 Mo    0.00000   -0.01316   -0.58434
 33 O     2.62619   -0.02034   -0.21604
 34 O    -2.62619   -0.02034   -0.21604
 35 O    -0.00000    0.06672    2.30633
 36 O     0.00000   -0.00720    0.02632
 37 Mo    0.00000   -0.00046    0.01799
 38 Mo    0.00000   -0.00819    0.00507
 39 O    -0.00372   -0.00211    0.01113
 40 O     0.00372   -0.00211    0.01113
 41 O    -0.00000    0.01653   -0.01152
 42 O    -0.00000    0.00227   -0.00474
 43 Mo    0.00000   -0.02615   -0.01139
 44 Mo    0.00000   -0.00387    0.00097
 45 O     0.02600    0.02278   -0.03083
 46 O    -0.02600    0.02278   -0.03083
 47 O     0.00000   -0.00778    0.01436
 48 O    -0.00000    0.00339    0.76791
 49 Mo    0.00000   -0.00087   -3.08510
 50 Mo   -0.00000    0.00312    2.36341
 51 O     2.46520    0.00007   -0.43026
 52 O    -2.46520    0.00007   -0.43026
 53 O     0.00000   -0.00371    2.36972
 54 O    -0.00000    0.00636   -3.02433
 55 Mo   -0.00000    0.00179    0.38567
 56 Mo   -0.00000    0.00895   -0.59245
 57 O     2.60974    0.00299   -0.24402
 58 O    -2.60974    0.00299   -0.24402
 59 O     0.00000   -0.06178    2.31857
 60 O     0.00000   -0.02222    0.01522
 61 Mo    0.00000   -0.01416    0.00103
 62 Mo    0.00000   -0.02895    0.00133
 63 O     0.00687   -0.01631    0.00060
 64 O    -0.00687   -0.01631    0.00060
 65 O    -0.00000    0.00807   -0.02190
 66 O     0.00000   -0.00057    0.01502
 67 Mo   -0.00000    0.01578   -0.00012
 68 Mo    0.00000   -0.03263    0.06510
 69 O     0.00068   -0.00041    0.01676
 70 O    -0.00068   -0.00041    0.01676
 71 O     0.00000   -0.03087   -0.00046
 72 N     0.00000   -0.21368    0.04393
 73 N    -0.00000    0.06808   -0.07222

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    1.452695   24.730448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.475930   25.842449    ( 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  03:38:59  -3.62   +inf  -629.828974    3      1      
iter:   2  03:41:07  -3.89  -3.33  -629.935438    3      1      
iter:   3  03:43:15  -4.17  -2.63  -629.828614    3      1      
iter:   4  03:45:22  -4.67  -3.88  -629.828862    3      1      
iter:   5  03:47:30  -5.03  -4.20  -629.829026    3      1      
iter:   6  03:49:38  -5.16  -4.30  -629.829054    3      1      
iter:   7  03:51:46  -5.46  -4.25  -629.829047    2      1      
iter:   8  03:53:53  -5.65  -4.32  -629.828579    2      1      
iter:   9  03:56:00  -6.14  -4.47  -629.828884    2      1      
iter:  10  03:58:08  -6.37  -4.66  -629.828702    2      1      
iter:  11  04:00:16  -6.54  -4.79  -629.828714    2      1      
iter:  12  04:02:23  -6.70  -4.96  -629.828813    2      1      
iter:  13  04:04:31  -7.05  -5.15  -629.828741    2      1      
iter:  14  04:06:38  -7.44  -5.04  -629.828771    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243576, -43.889733, 0.047325) |e|*Ang

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

Kinetic:       +212.230360
Potential:     -419.378640
External:        +0.000000
XC:            -434.479411
Entropy (-ST):   -1.303414
Local:          +12.450627
--------------------------
Free energy:   -630.480478
Extrapolated:  -629.828771

Fermi level: -4.81440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73359    0.06851
  0   316     -4.68636    0.04833
  0   317     -4.60767    0.02496
  0   318     -4.56719    0.01730

  1   315     -4.91731    0.32744
  1   316     -4.90886    0.32002
  1   317     -4.86004    0.27207
  1   318     -4.82707    0.23628



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.77012
  1 Mo    0.00000   -0.00692   -3.09213
  2 Mo    0.00000   -0.00008    2.37090
  3 O     2.47735    0.00117   -0.42853
  4 O    -2.47735    0.00117   -0.42853
  5 O    -0.00000    0.00339    2.37621
  6 O     0.00000   -0.00087   -3.05672
  7 Mo    0.00000   -0.19260    0.14728
  8 Mo   -0.00000    0.00108   -0.72597
  9 O     2.62553    0.02467   -0.21547
 10 O    -2.62553    0.02467   -0.21547
 11 O    -0.00000    0.00699    2.33777
 12 O    -0.00000    0.01619    0.01125
 13 Mo    0.00000   -0.00733   -0.00494
 14 Mo   -0.00000    0.02363    0.00171
 15 O     0.00976    0.00077    0.01806
 16 O    -0.00976    0.00077    0.01806
 17 O     0.00000   -0.04026   -0.03609
 18 O    -0.00000    0.00294    0.02443
 19 Mo    0.00000   -0.00009    0.01064
 20 Mo   -0.00000    0.20876    0.02988
 21 O    -0.04605    0.01696    0.06085
 22 O     0.04605    0.01696    0.06085
 23 O     0.00000   -0.03145   -0.00460
 24 O     0.00000   -0.00277    0.76854
 25 Mo   -0.00000    0.00101   -3.09285
 26 Mo    0.00000   -0.00334    2.36246
 27 O     2.47637   -0.00087   -0.42867
 28 O    -2.47637   -0.00087   -0.42867
 29 O    -0.00000    0.01004    2.37100
 30 O     0.00000   -0.00745   -3.02193
 31 Mo   -0.00000    0.20810    0.14683
 32 Mo    0.00000   -0.01323   -0.58470
 33 O     2.62617   -0.02035   -0.21595
 34 O    -2.62617   -0.02035   -0.21595
 35 O    -0.00000    0.06671    2.30618
 36 O     0.00000   -0.00774    0.02692
 37 Mo    0.00000   -0.00030    0.01808
 38 Mo    0.00000   -0.00817    0.00492
 39 O    -0.00384   -0.00218    0.01076
 40 O     0.00384   -0.00218    0.01076
 41 O    -0.00000    0.01709   -0.01312
 42 O    -0.00000    0.00243   -0.00461
 43 Mo    0.00000   -0.02607   -0.01141
 44 Mo    0.00000   -0.00294    0.00111
 45 O     0.02536    0.02192   -0.02996
 46 O    -0.02536    0.02192   -0.02996
 47 O     0.00000   -0.00823    0.01607
 48 O    -0.00000    0.00339    0.76795
 49 Mo    0.00000   -0.00094   -3.08428
 50 Mo   -0.00000    0.00311    2.36387
 51 O     2.46551    0.00007   -0.43005
 52 O    -2.46551    0.00007   -0.43005
 53 O     0.00000   -0.00366    2.36980
 54 O    -0.00000    0.00637   -3.02404
 55 Mo   -0.00000    0.00178    0.38553
 56 Mo   -0.00000    0.00895   -0.59223
 57 O     2.60973    0.00293   -0.24396
 58 O    -2.60973    0.00293   -0.24396
 59 O     0.00000   -0.06177    2.31835
 60 O     0.00000   -0.02247    0.01517
 61 Mo    0.00000   -0.01415    0.00099
 62 Mo    0.00000   -0.02904    0.00118
 63 O     0.00691   -0.01631    0.00030
 64 O    -0.00691   -0.01631    0.00030
 65 O    -0.00000    0.00920   -0.02251
 66 O     0.00000   -0.00054    0.01518
 67 Mo   -0.00000    0.01625   -0.00085
 68 Mo    0.00000   -0.03266    0.06776
 69 O     0.00089   -0.00057    0.01786
 70 O    -0.00089   -0.00057    0.01786
 71 O     0.00000   -0.03087    0.00107
 72 N     0.00000   -0.24844   -0.07265
 73 N    -0.00000    0.07790    0.08974

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    1.459625   24.733048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.470490   25.844130    ( 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  04:36:52  -3.52   +inf  -629.827995    3      1      
iter:   2  04:39:00  -4.10  -3.58  -629.828368    3      1      
iter:   3  04:41:07  -4.49  -3.41  -629.826140    3      1      
iter:   4  04:43:15  -4.83  -3.92  -629.828225    2      1      
iter:   5  04:45:22  -5.06  -3.81  -629.827150    2      1      
iter:   6  04:47:30  -5.14  -4.21  -629.826818    3      1      
iter:   7  04:49:38  -5.48  -4.46  -629.826884    2      1      
iter:   8  04:51:45  -5.77  -4.43  -629.826663    2      1      
iter:   9  04:53:52  -5.98  -4.62  -629.826527    2      1      
iter:  10  04:56:00  -6.39  -4.50  -629.826724    2      1      
iter:  11  04:58:07  -6.62  -4.85  -629.826518    2      1      
iter:  12  05:00:14  -6.69  -4.59  -629.826651    2      1      
iter:  13  05:02:21  -7.04  -5.01  -629.826678    2      1      
iter:  14  05:04:28  -7.32  -5.17  -629.826636    2      1      
iter:  15  05:06:35  -7.62  -5.08  -629.826686    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243558, -43.891051, 0.050528) |e|*Ang

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

Kinetic:       +212.387398
Potential:     -419.505154
External:        +0.000000
XC:            -434.508494
Entropy (-ST):   -1.303285
Local:          +12.451206
--------------------------
Free energy:   -630.478329
Extrapolated:  -629.826686

Fermi level: -4.81141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73067    0.06855
  0   316     -4.68332    0.04831
  0   317     -4.60471    0.02497
  0   318     -4.56426    0.01731

  1   315     -4.91433    0.32745
  1   316     -4.90587    0.32002
  1   317     -4.85710    0.27213
  1   318     -4.82399    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00065    0.76999
  1 Mo    0.00000   -0.00687   -3.09249
  2 Mo    0.00000   -0.00006    2.37047
  3 O     2.47726    0.00117   -0.42870
  4 O    -2.47726    0.00117   -0.42870
  5 O    -0.00000    0.00336    2.37627
  6 O     0.00000   -0.00086   -3.05704
  7 Mo    0.00000   -0.19262    0.14741
  8 Mo   -0.00000    0.00111   -0.72622
  9 O     2.62556    0.02472   -0.21556
 10 O    -2.62556    0.02472   -0.21556
 11 O    -0.00000    0.00697    2.33783
 12 O    -0.00000    0.01632    0.01144
 13 Mo    0.00000   -0.00914   -0.00743
 14 Mo   -0.00000    0.02375    0.00136
 15 O     0.00989    0.00088    0.01855
 16 O    -0.00989    0.00088    0.01855
 17 O     0.00000   -0.04789   -0.02856
 18 O    -0.00000    0.00303    0.02473
 19 Mo    0.00000   -0.00023    0.00956
 20 Mo   -0.00000    0.23633    0.01833
 21 O    -0.04754    0.01932    0.06427
 22 O     0.04754    0.01932    0.06427
 23 O     0.00000   -0.03111   -0.00279
 24 O     0.00000   -0.00274    0.76837
 25 Mo   -0.00000    0.00103   -3.09321
 26 Mo    0.00000   -0.00336    2.36205
 27 O     2.47629   -0.00087   -0.42883
 28 O    -2.47629   -0.00087   -0.42883
 29 O    -0.00000    0.01009    2.37109
 30 O     0.00000   -0.00740   -3.02227
 31 Mo   -0.00000    0.20808    0.14693
 32 Mo    0.00000   -0.01329   -0.58518
 33 O     2.62627   -0.02034   -0.21596
 34 O    -2.62627   -0.02034   -0.21596
 35 O    -0.00000    0.06673    2.30614
 36 O     0.00000   -0.00847    0.02760
 37 Mo    0.00000    0.00032    0.01835
 38 Mo    0.00000   -0.00813    0.00447
 39 O    -0.00388   -0.00227    0.01101
 40 O     0.00388   -0.00227    0.01101
 41 O    -0.00000    0.01744   -0.01402
 42 O    -0.00000    0.00232   -0.00411
 43 Mo    0.00000   -0.02665   -0.01215
 44 Mo    0.00000   -0.00270   -0.00012
 45 O     0.02473    0.02068   -0.03083
 46 O    -0.02473    0.02068   -0.03083
 47 O     0.00000   -0.00914    0.01725
 48 O    -0.00000    0.00338    0.76786
 49 Mo    0.00000   -0.00104   -3.08465
 50 Mo   -0.00000    0.00310    2.36346
 51 O     2.46544    0.00007   -0.43021
 52 O    -2.46544    0.00007   -0.43021
 53 O     0.00000   -0.00364    2.36968
 54 O    -0.00000    0.00635   -3.02437
 55 Mo   -0.00000    0.00177    0.38570
 56 Mo   -0.00000    0.00895   -0.59203
 57 O     2.60976    0.00288   -0.24401
 58 O    -2.60976    0.00288   -0.24401
 59 O     0.00000   -0.06177    2.31823
 60 O     0.00000   -0.02270    0.01506
 61 Mo    0.00000   -0.01417    0.00115
 62 Mo    0.00000   -0.02914    0.00065
 63 O     0.00687   -0.01632    0.00048
 64 O    -0.00687   -0.01632    0.00048
 65 O    -0.00000    0.01086   -0.02189
 66 O     0.00000   -0.00023    0.01567
 67 Mo   -0.00000    0.01666   -0.00258
 68 Mo    0.00000   -0.03365    0.06730
 69 O     0.00111   -0.00074    0.01788
 70 O    -0.00111   -0.00074    0.01788
 71 O     0.00000   -0.03054    0.00201
 72 N     0.00000   -0.29037   -0.21228
 73 N    -0.00000    0.07378    0.24132

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    1.465965   24.734290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.469338   25.848582    ( 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  05:35:42  -3.64   +inf  -629.862128    3      1      
iter:   2  05:37:49  -3.27  -2.90  -630.401288    3      1      
iter:   3  05:39:56  -3.66  -2.20  -629.839493    3      1      
iter:   4  05:42:04  -4.08  -3.05  -629.827987    3      1      
iter:   5  05:44:11  -4.64  -3.63  -629.824867    3      1      
iter:   6  05:46:18  -4.68  -3.92  -629.824470    3      1      
iter:   7  05:48:25  -5.06  -4.05  -629.824330    3      1      
iter:   8  05:50:32  -5.38  -3.96  -629.824673    2      1      
iter:   9  05:52:39  -5.67  -4.25  -629.824814    2      1      
iter:  10  05:54:46  -5.94  -4.35  -629.824772    2      1      
iter:  11  05:56:53  -6.23  -4.38  -629.825147    2      1      
iter:  12  05:58:59  -6.67  -4.40  -629.824683    2      1      
iter:  13  06:01:06  -6.55  -4.44  -629.824968    2      1      
iter:  14  06:03:13  -6.76  -4.68  -629.824794    2      1      
iter:  15  06:05:20  -6.89  -4.77  -629.824849    2      1      
iter:  16  06:07:27  -7.00  -4.97  -629.824859    2      1      
iter:  17  06:09:34  -7.37  -5.02  -629.824858    2      1      
iter:  18  06:11:40  -7.74  -5.10  -629.824922    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243554, -43.885960, 0.047636) |e|*Ang

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

Kinetic:       +211.856450
Potential:     -419.082820
External:        +0.000000
XC:            -434.398052
Entropy (-ST):   -1.303335
Local:          +12.451167
--------------------------
Free energy:   -630.476589
Extrapolated:  -629.824922

Fermi level: -4.81424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73357    0.06858
  0   316     -4.68600    0.04826
  0   317     -4.60749    0.02496
  0   318     -4.56711    0.01731

  1   315     -4.91710    0.32740
  1   316     -4.90877    0.32008
  1   317     -4.85992    0.27211
  1   318     -4.82671    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77048
  1 Mo    0.00000   -0.00686   -3.09256
  2 Mo    0.00000   -0.00004    2.37051
  3 O     2.47692    0.00117   -0.42876
  4 O    -2.47692    0.00117   -0.42876
  5 O    -0.00000    0.00333    2.37601
  6 O     0.00000   -0.00085   -3.05751
  7 Mo    0.00000   -0.19264    0.14724
  8 Mo   -0.00000    0.00112   -0.72636
  9 O     2.62564    0.02473   -0.21566
 10 O    -2.62564    0.02473   -0.21566
 11 O    -0.00000    0.00696    2.33787
 12 O    -0.00000    0.01640    0.01157
 13 Mo    0.00000   -0.01070   -0.00863
 14 Mo   -0.00000    0.02389    0.00197
 15 O     0.01005    0.00088    0.01896
 16 O    -0.01005    0.00088    0.01896
 17 O     0.00000   -0.05381   -0.02483
 18 O    -0.00000    0.00313    0.02503
 19 Mo    0.00000   -0.00022    0.00915
 20 Mo   -0.00000    0.25812    0.02724
 21 O    -0.04786    0.01919    0.06273
 22 O     0.04786    0.01919    0.06273
 23 O     0.00000   -0.03125   -0.00585
 24 O     0.00000   -0.00275    0.76884
 25 Mo   -0.00000    0.00107   -3.09328
 26 Mo    0.00000   -0.00337    2.36205
 27 O     2.47597   -0.00087   -0.42888
 28 O    -2.47597   -0.00087   -0.42888
 29 O    -0.00000    0.01011    2.37091
 30 O     0.00000   -0.00740   -3.02275
 31 Mo   -0.00000    0.20807    0.14676
 32 Mo    0.00000   -0.01335   -0.58567
 33 O     2.62639   -0.02031   -0.21602
 34 O    -2.62639   -0.02031   -0.21602
 35 O    -0.00000    0.06671    2.30636
 36 O     0.00000   -0.00914    0.02823
 37 Mo    0.00000    0.00088    0.01947
 38 Mo    0.00000   -0.00814    0.00493
 39 O    -0.00387   -0.00226    0.01126
 40 O     0.00387   -0.00226    0.01126
 41 O    -0.00000    0.01803   -0.01372
 42 O    -0.00000    0.00255   -0.00419
 43 Mo    0.00000   -0.02722   -0.01285
 44 Mo    0.00000   -0.00379   -0.00137
 45 O     0.02643    0.02185   -0.03717
 46 O    -0.02643    0.02185   -0.03717
 47 O     0.00000   -0.00852    0.01474
 48 O    -0.00000    0.00339    0.76839
 49 Mo    0.00000   -0.00111   -3.08469
 50 Mo   -0.00000    0.00311    2.36347
 51 O     2.46511    0.00007   -0.43027
 52 O    -2.46511    0.00007   -0.43027
 53 O     0.00000   -0.00361    2.36934
 54 O    -0.00000    0.00638   -3.02483
 55 Mo   -0.00000    0.00179    0.38549
 56 Mo   -0.00000    0.00897   -0.59199
 57 O     2.60983    0.00285   -0.24407
 58 O    -2.60983    0.00285   -0.24407
 59 O     0.00000   -0.06175    2.31839
 60 O     0.00000   -0.02273    0.01501
 61 Mo    0.00000   -0.01422    0.00126
 62 Mo    0.00000   -0.02927    0.00088
 63 O     0.00700   -0.01631    0.00086
 64 O    -0.00700   -0.01631    0.00086
 65 O    -0.00000    0.01171   -0.02056
 66 O     0.00000   -0.00031    0.01579
 67 Mo   -0.00000    0.01699   -0.00247
 68 Mo    0.00000   -0.03331    0.06705
 69 O     0.00135   -0.00074    0.01597
 70 O    -0.00135   -0.00074    0.01597
 71 O     0.00000   -0.03128   -0.00054
 72 N     0.00000   -0.30297    0.17412
 73 N    -0.00000    0.07140   -0.16819

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    1.471647   24.738537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.467594   25.852277    ( 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  06:33:55  -3.75   +inf  -629.822412    3      1      
iter:   2  06:36:02  -4.03  -3.38  -629.910639    3      1      
iter:   3  06:38:09  -4.33  -2.68  -629.823444    3      1      
iter:   4  06:40:17  -4.94  -4.02  -629.823541    3      1      
iter:   5  06:42:24  -5.10  -4.27  -629.822949    2      1      
iter:   6  06:44:31  -5.37  -4.28  -629.823153    2      1      
iter:   7  06:46:38  -5.92  -4.65  -629.823251    2      1      
iter:   8  06:48:45  -6.16  -4.85  -629.823371    2      1      
iter:   9  06:50:52  -6.29  -4.86  -629.823307    1      1      
iter:  10  06:52:59  -6.76  -4.99  -629.823333    2      1      
iter:  11  06:55:06  -7.03  -4.92  -629.823195    2      1      
iter:  12  06:57:13  -7.43  -4.86  -629.823362    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243524, -43.886742, 0.051499) |e|*Ang

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

Kinetic:       +211.893857
Potential:     -419.113994
External:        +0.000000
XC:            -434.404204
Entropy (-ST):   -1.303118
Local:          +12.452538
--------------------------
Free energy:   -630.474921
Extrapolated:  -629.823362

Fermi level: -4.81087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73037    0.06866
  0   316     -4.68244    0.04818
  0   317     -4.60412    0.02496
  0   318     -4.56388    0.01733

  1   315     -4.91371    0.32738
  1   316     -4.90549    0.32016
  1   317     -4.85663    0.27220
  1   318     -4.82313    0.23583



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77017
  1 Mo    0.00000   -0.00685   -3.09315
  2 Mo    0.00000   -0.00003    2.36980
  3 O     2.47654    0.00116   -0.42886
  4 O    -2.47654    0.00116   -0.42886
  5 O    -0.00000    0.00331    2.37586
  6 O     0.00000   -0.00085   -3.05746
  7 Mo    0.00000   -0.19267    0.14674
  8 Mo   -0.00000    0.00113   -0.72707
  9 O     2.62581    0.02476   -0.21571
 10 O    -2.62581    0.02476   -0.21571
 11 O    -0.00000    0.00696    2.33838
 12 O    -0.00000    0.01648    0.01196
 13 Mo    0.00000   -0.01263   -0.01079
 14 Mo   -0.00000    0.02400    0.00189
 15 O     0.01022    0.00112    0.01922
 16 O    -0.01022    0.00112    0.01922
 17 O     0.00000   -0.05892   -0.01538
 18 O    -0.00000    0.00324    0.02467
 19 Mo    0.00000    0.00003    0.01005
 20 Mo   -0.00000    0.27483    0.02391
 21 O    -0.05138    0.02248    0.06951
 22 O     0.05138    0.02248    0.06951
 23 O     0.00000   -0.03161   -0.00312
 24 O     0.00000   -0.00273    0.76852
 25 Mo   -0.00000    0.00109   -3.09386
 26 Mo    0.00000   -0.00338    2.36136
 27 O     2.47559   -0.00086   -0.42898
 28 O    -2.47559   -0.00086   -0.42898
 29 O    -0.00000    0.01015    2.37076
 30 O     0.00000   -0.00733   -3.02278
 31 Mo   -0.00000    0.20808    0.14625
 32 Mo    0.00000   -0.01342   -0.58670
 33 O     2.62659   -0.02029   -0.21601
 34 O    -2.62659   -0.02029   -0.21601
 35 O    -0.00000    0.06671    2.30667
 36 O     0.00000   -0.00982    0.02888
 37 Mo    0.00000    0.00199    0.01940
 38 Mo    0.00000   -0.00825    0.00492
 39 O    -0.00376   -0.00248    0.01136
 40 O     0.00376   -0.00248    0.01136
 41 O    -0.00000    0.01807   -0.01496
 42 O    -0.00000    0.00243   -0.00378
 43 Mo    0.00000   -0.02796   -0.01309
 44 Mo    0.00000   -0.00202   -0.00287
 45 O     0.02510    0.01971   -0.03553
 46 O    -0.02510    0.01971   -0.03553
 47 O     0.00000   -0.00926    0.01685
 48 O    -0.00000    0.00338    0.76811
 49 Mo    0.00000   -0.00117   -3.08530
 50 Mo   -0.00000    0.00310    2.36279
 51 O     2.46472    0.00007   -0.43038
 52 O    -2.46472    0.00007   -0.43038
 53 O     0.00000   -0.00361    2.36903
 54 O    -0.00000    0.00635   -3.02484
 55 Mo   -0.00000    0.00178    0.38497
 56 Mo   -0.00000    0.00899   -0.59260
 57 O     2.60997    0.00281   -0.24408
 58 O    -2.60997    0.00281   -0.24408
 59 O     0.00000   -0.06173    2.31865
 60 O     0.00000   -0.02262    0.01504
 61 Mo    0.00000   -0.01430    0.00175
 62 Mo    0.00000   -0.02926    0.00085
 63 O     0.00699   -0.01632    0.00094
 64 O    -0.00699   -0.01632    0.00094
 65 O    -0.00000    0.01293   -0.02151
 66 O     0.00000   -0.00009    0.01608
 67 Mo   -0.00000    0.01728   -0.00345
 68 Mo    0.00000   -0.03269    0.07036
 69 O     0.00142   -0.00074    0.01766
 70 O    -0.00142   -0.00074    0.01766
 71 O     0.00000   -0.03069    0.00163
 72 N     0.00000   -0.30574    0.10372
 73 N    -0.00000    0.08852   -0.09557

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    1.469282   24.740216    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.467920   25.851336    ( 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  07:22:49  -4.15   +inf  -629.862135    3      1      
iter:   2  07:25:13  -2.97  -2.75  -631.195679    3      1      
iter:   3  07:27:37  -3.29  -2.05  -629.827811    3      1      
iter:   4  07:30:00  -3.99  -3.40  -629.825032    3      1      
iter:   5  07:32:23  -4.49  -3.75  -629.824917    2      1      
iter:   6  07:34:46  -4.73  -4.01  -629.824316    3      1      
iter:   7  07:37:11  -4.97  -4.11  -629.824522    3      1      
iter:   8  07:39:35  -4.95  -4.04  -629.822969    3      1      
iter:   9  07:41:59  -5.55  -3.55  -629.824318    3      1      
iter:  10  07:44:24  -5.94  -4.23  -629.824282    2      1      
iter:  11  07:46:50  -6.17  -4.32  -629.823985    2      1      
iter:  12  07:49:14  -6.29  -4.57  -629.823857    2      1      
iter:  13  07:51:39  -6.66  -4.61  -629.823929    2      1      
iter:  14  07:54:03  -6.66  -4.83  -629.823792    2      1      
iter:  15  07:56:27  -6.95  -4.83  -629.823966    2      1      
iter:  16  07:58:52  -7.29  -4.86  -629.823915    2      1      
iter:  17  08:01:18  -7.53  -5.10  -629.823917    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243506, -43.891000, 0.055013) |e|*Ang

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

Kinetic:       +212.314157
Potential:     -419.449355
External:        +0.000000
XC:            -434.488292
Entropy (-ST):   -1.303057
Local:          +12.451102
--------------------------
Free energy:   -630.475445
Extrapolated:  -629.823917

Fermi level: -4.80720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72657    0.06859
  0   316     -4.67900    0.04827
  0   317     -4.60055    0.02498
  0   318     -4.56009    0.01731

  1   315     -4.91009    0.32742
  1   316     -4.90170    0.32005
  1   317     -4.85299    0.27223
  1   318     -4.81962    0.23600



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76994
  1 Mo    0.00000   -0.00683   -3.09283
  2 Mo    0.00000   -0.00004    2.37010
  3 O     2.47679    0.00117   -0.42904
  4 O    -2.47679    0.00117   -0.42904
  5 O    -0.00000    0.00332    2.37621
  6 O     0.00000   -0.00086   -3.05730
  7 Mo    0.00000   -0.19269    0.14672
  8 Mo   -0.00000    0.00112   -0.72721
  9 O     2.62578    0.02478   -0.21579
 10 O    -2.62578    0.02478   -0.21579
 11 O    -0.00000    0.00696    2.33823
 12 O    -0.00000    0.01639    0.01212
 13 Mo    0.00000   -0.01243   -0.01149
 14 Mo   -0.00000    0.02395    0.00067
 15 O     0.01012    0.00127    0.01878
 16 O    -0.01012    0.00127    0.01878
 17 O     0.00000   -0.05681   -0.01115
 18 O    -0.00000    0.00324    0.02426
 19 Mo    0.00000   -0.00068    0.00844
 20 Mo   -0.00000    0.26768    0.00837
 21 O    -0.05134    0.02316    0.07110
 22 O     0.05134    0.02316    0.07110
 23 O     0.00000   -0.03123   -0.00023
 24 O     0.00000   -0.00273    0.76827
 25 Mo   -0.00000    0.00105   -3.09355
 26 Mo    0.00000   -0.00337    2.36173
 27 O     2.47584   -0.00087   -0.42916
 28 O    -2.47584   -0.00087   -0.42916
 29 O    -0.00000    0.01011    2.37102
 30 O     0.00000   -0.00733   -3.02253
 31 Mo   -0.00000    0.20810    0.14623
 32 Mo    0.00000   -0.01341   -0.58660
 33 O     2.62655   -0.02034   -0.21612
 34 O    -2.62655   -0.02034   -0.21612
 35 O    -0.00000    0.06669    2.30629
 36 O     0.00000   -0.00962    0.02887
 37 Mo    0.00000    0.00239    0.01741
 38 Mo    0.00000   -0.00829    0.00397
 39 O    -0.00391   -0.00264    0.01104
 40 O     0.00391   -0.00264    0.01104
 41 O    -0.00000    0.01780   -0.01595
 42 O    -0.00000    0.00235   -0.00318
 43 Mo    0.00000   -0.02723   -0.01352
 44 Mo    0.00000   -0.00203   -0.00063
 45 O     0.02235    0.01766   -0.02984
 46 O    -0.02235    0.01766   -0.02984
 47 O     0.00000   -0.00956    0.01841
 48 O    -0.00000    0.00338    0.76784
 49 Mo    0.00000   -0.00113   -3.08500
 50 Mo   -0.00000    0.00310    2.36315
 51 O     2.46498    0.00007   -0.43055
 52 O    -2.46498    0.00007   -0.43055
 53 O     0.00000   -0.00360    2.36939
 54 O    -0.00000    0.00633   -3.02461
 55 Mo   -0.00000    0.00178    0.38498
 56 Mo   -0.00000    0.00901   -0.59270
 57 O     2.60998    0.00283   -0.24421
 58 O    -2.60998    0.00283   -0.24421
 59 O     0.00000   -0.06172    2.31828
 60 O     0.00000   -0.02254    0.01537
 61 Mo    0.00000   -0.01429    0.00146
 62 Mo    0.00000   -0.02916    0.00003
 63 O     0.00715   -0.01633    0.00052
 64 O    -0.00715   -0.01633    0.00052
 65 O    -0.00000    0.01262   -0.02274
 66 O     0.00000   -0.00014    0.01661
 67 Mo   -0.00000    0.01737   -0.00509
 68 Mo    0.00000   -0.03554    0.06750
 69 O     0.00152   -0.00078    0.01885
 70 O    -0.00152   -0.00078    0.01885
 71 O     0.00000   -0.03044    0.00311
 72 N     0.00000   -0.28166   -0.21546
 73 N    -0.00000    0.09509    0.23694

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    1.465031   24.741443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.468842   25.853116    ( 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  08:13:27  -4.17   +inf  -629.824782    3      1      
iter:   2  08:15:52  -4.65  -3.64  -629.833940    3      1      
iter:   3  08:18:18  -4.91  -3.26  -629.824657    2      1      
iter:   4  08:20:42  -5.36  -3.54  -629.825711    3      1      
iter:   5  08:23:07  -5.61  -4.22  -629.825068    3      1      
iter:   6  08:25:32  -5.67  -4.33  -629.825267    3      1      
iter:   7  08:27:58  -6.11  -4.61  -629.825184    2      1      
iter:   8  08:30:24  -6.37  -4.52  -629.825368    2      1      
iter:   9  08:32:50  -6.63  -4.94  -629.825416    2      1      
iter:  10  08:35:15  -7.16  -4.85  -629.825282    2      1      
iter:  11  08:37:39  -7.14  -4.77  -629.825407    2      1      
iter:  12  08:40:04  -7.24  -5.08  -629.825337    2      1      
iter:  13  08:42:30  -7.62  -5.20  -629.825364    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243518, -43.892760, 0.054525) |e|*Ang

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

Kinetic:       +212.200515
Potential:     -419.361162
External:        +0.000000
XC:            -434.464047
Entropy (-ST):   -1.303105
Local:          +12.450883
--------------------------
Free energy:   -630.476916
Extrapolated:  -629.825364

Fermi level: -4.80764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72701    0.06859
  0   316     -4.67951    0.04829
  0   317     -4.60101    0.02498
  0   318     -4.56062    0.01733

  1   315     -4.91060    0.32749
  1   316     -4.90209    0.32000
  1   317     -4.85341    0.27221
  1   318     -4.82010    0.23605



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76996
  1 Mo    0.00000   -0.00687   -3.09271
  2 Mo    0.00000   -0.00005    2.37032
  3 O     2.47705    0.00117   -0.42882
  4 O    -2.47705    0.00117   -0.42882
  5 O    -0.00000    0.00334    2.37655
  6 O     0.00000   -0.00086   -3.05719
  7 Mo    0.00000   -0.19264    0.14733
  8 Mo   -0.00000    0.00110   -0.72661
  9 O     2.62582    0.02475   -0.21557
 10 O    -2.62582    0.02475   -0.21557
 11 O    -0.00000    0.00696    2.33826
 12 O    -0.00000    0.01634    0.01200
 13 Mo    0.00000   -0.01231   -0.01016
 14 Mo   -0.00000    0.02389    0.00087
 15 O     0.01004    0.00114    0.01902
 16 O    -0.01004    0.00114    0.01902
 17 O     0.00000   -0.05300   -0.00848
 18 O    -0.00000    0.00319    0.02462
 19 Mo    0.00000   -0.00018    0.00820
 20 Mo   -0.00000    0.25381    0.01122
 21 O    -0.05048    0.02274    0.06754
 22 O     0.05048    0.02274    0.06754
 23 O     0.00000   -0.03109   -0.00075
 24 O     0.00000   -0.00272    0.76832
 25 Mo   -0.00000    0.00106   -3.09342
 26 Mo    0.00000   -0.00336    2.36192
 27 O     2.47610   -0.00086   -0.42894
 28 O    -2.47610   -0.00086   -0.42894
 29 O    -0.00000    0.01011    2.37128
 30 O     0.00000   -0.00737   -3.02244
 31 Mo   -0.00000    0.20808    0.14685
 32 Mo    0.00000   -0.01337   -0.58581
 33 O     2.62656   -0.02035   -0.21594
 34 O    -2.62656   -0.02035   -0.21594
 35 O    -0.00000    0.06671    2.30643
 36 O     0.00000   -0.00945    0.02862
 37 Mo    0.00000    0.00314    0.01687
 38 Mo    0.00000   -0.00812    0.00410
 39 O    -0.00392   -0.00253    0.01143
 40 O     0.00392   -0.00253    0.01143
 41 O    -0.00000    0.01709   -0.01468
 42 O    -0.00000    0.00209   -0.00338
 43 Mo    0.00000   -0.02728   -0.01319
 44 Mo    0.00000   -0.00300   -0.00002
 45 O     0.02164    0.01693   -0.02945
 46 O    -0.02164    0.01693   -0.02945
 47 O     0.00000   -0.00947    0.01789
 48 O    -0.00000    0.00336    0.76785
 49 Mo    0.00000   -0.00108   -3.08488
 50 Mo   -0.00000    0.00310    2.36334
 51 O     2.46524    0.00007   -0.43033
 52 O    -2.46524    0.00007   -0.43033
 53 O     0.00000   -0.00362    2.36976
 54 O    -0.00000    0.00635   -3.02454
 55 Mo   -0.00000    0.00178    0.38563
 56 Mo   -0.00000    0.00901   -0.59224
 57 O     2.60999    0.00286   -0.24399
 58 O    -2.60999    0.00286   -0.24399
 59 O     0.00000   -0.06175    2.31846
 60 O     0.00000   -0.02228    0.01558
 61 Mo    0.00000   -0.01426    0.00159
 62 Mo    0.00000   -0.02927    0.00019
 63 O     0.00682   -0.01634    0.00068
 64 O    -0.00682   -0.01634    0.00068
 65 O    -0.00000    0.01229   -0.02208
 66 O     0.00000    0.00002    0.01638
 67 Mo   -0.00000    0.01712   -0.00495
 68 Mo    0.00000   -0.03556    0.06511
 69 O     0.00142   -0.00076    0.01752
 70 O    -0.00142   -0.00076    0.01752
 71 O     0.00000   -0.03035    0.00260
 72 N     0.00000   -0.29738   -0.14098
 73 N    -0.00000    0.08776    0.14371

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    1.454469   24.742918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.471449   25.855234    ( 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  08:55:19  -3.45   +inf  -629.833537    3      1      
iter:   2  08:57:45  -3.88  -3.37  -629.867681    3      1      
iter:   3  09:00:12  -4.23  -2.74  -629.833654    3      1      
iter:   4  09:02:37  -4.60  -3.39  -629.829002    3      1      
iter:   5  09:05:02  -4.89  -4.13  -629.828116    3      1      
iter:   6  09:07:27  -5.03  -4.09  -629.828368    3      1      
iter:   7  09:09:51  -5.38  -4.31  -629.828235    2      1      
iter:   8  09:12:16  -5.59  -4.20  -629.828713    2      1      
iter:   9  09:14:41  -5.98  -4.58  -629.828541    2      1      
iter:  10  09:17:07  -6.17  -4.59  -629.828709    2      1      
iter:  11  09:19:31  -6.46  -4.55  -629.828635    2      1      
iter:  12  09:21:55  -6.59  -4.83  -629.828427    2      1      
iter:  13  09:24:20  -6.97  -4.70  -629.828585    2      1      
iter:  14  09:26:45  -7.41  -5.06  -629.828531    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243510, -43.896457, 0.053721) |e|*Ang

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

Kinetic:       +212.054724
Potential:     -419.246650
External:        +0.000000
XC:            -434.434627
Entropy (-ST):   -1.303222
Local:          +12.449634
--------------------------
Free energy:   -630.480142
Extrapolated:  -629.828531

Fermi level: -4.80818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72743    0.06854
  0   316     -4.68023    0.04836
  0   317     -4.60156    0.02498
  0   318     -4.56112    0.01732

  1   315     -4.91121    0.32754
  1   316     -4.90253    0.31991
  1   317     -4.85387    0.27213
  1   318     -4.82081    0.23623



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.76999
  1 Mo    0.00000   -0.00692   -3.09217
  2 Mo    0.00000   -0.00007    2.37113
  3 O     2.47747    0.00116   -0.42852
  4 O    -2.47747    0.00116   -0.42852
  5 O    -0.00000    0.00337    2.37687
  6 O     0.00000   -0.00089   -3.05674
  7 Mo    0.00000   -0.19264    0.14778
  8 Mo   -0.00000    0.00106   -0.72614
  9 O     2.62581    0.02467   -0.21539
 10 O    -2.62581    0.02467   -0.21539
 11 O    -0.00000    0.00698    2.33807
 12 O    -0.00000    0.01617    0.01192
 13 Mo    0.00000   -0.01118   -0.00765
 14 Mo   -0.00000    0.02379    0.00116
 15 O     0.00990    0.00119    0.01898
 16 O    -0.00990    0.00119    0.01898
 17 O     0.00000   -0.04336   -0.00661
 18 O    -0.00000    0.00311    0.02469
 19 Mo    0.00000    0.00058    0.00786
 20 Mo   -0.00000    0.21737    0.01755
 21 O    -0.04948    0.02153    0.06363
 22 O     0.04948    0.02153    0.06363
 23 O     0.00000   -0.03145   -0.00253
 24 O     0.00000   -0.00274    0.76837
 25 Mo   -0.00000    0.00103   -3.09290
 26 Mo    0.00000   -0.00334    2.36271
 27 O     2.47650   -0.00086   -0.42866
 28 O    -2.47650   -0.00086   -0.42866
 29 O    -0.00000    0.01006    2.37153
 30 O     0.00000   -0.00741   -3.02196
 31 Mo   -0.00000    0.20812    0.14733
 32 Mo    0.00000   -0.01332   -0.58496
 33 O     2.62650   -0.02037   -0.21586
 34 O    -2.62650   -0.02037   -0.21586
 35 O    -0.00000    0.06670    2.30622
 36 O     0.00000   -0.00883    0.02791
 37 Mo    0.00000    0.00400    0.01515
 38 Mo    0.00000   -0.00812    0.00448
 39 O    -0.00389   -0.00256    0.01174
 40 O     0.00389   -0.00256    0.01174
 41 O    -0.00000    0.01593   -0.01328
 42 O     0.00000    0.00191   -0.00360
 43 Mo    0.00000   -0.02717   -0.01348
 44 Mo    0.00000   -0.00321    0.00031
 45 O     0.02006    0.01565   -0.02593
 46 O    -0.02006    0.01565   -0.02593
 47 O     0.00000   -0.00880    0.01669
 48 O    -0.00000    0.00336    0.76781
 49 Mo    0.00000   -0.00096   -3.08434
 50 Mo   -0.00000    0.00311    2.36414
 51 O     2.46565    0.00007   -0.43004
 52 O    -2.46565    0.00007   -0.43004
 53 O     0.00000   -0.00366    2.37033
 54 O    -0.00000    0.00636   -3.02407
 55 Mo   -0.00000    0.00179    0.38610
 56 Mo   -0.00000    0.00906   -0.59228
 57 O     2.60992    0.00295   -0.24389
 58 O    -2.60992    0.00295   -0.24389
 59 O     0.00000   -0.06175    2.31831
 60 O     0.00000   -0.02174    0.01591
 61 Mo    0.00000   -0.01427    0.00168
 62 Mo    0.00000   -0.02919    0.00065
 63 O     0.00661   -0.01638    0.00069
 64 O    -0.00661   -0.01638    0.00069
 65 O    -0.00000    0.01073   -0.02270
 66 O     0.00000   -0.00014    0.01617
 67 Mo   -0.00000    0.01671   -0.00489
 68 Mo    0.00000   -0.03538    0.06200
 69 O     0.00128   -0.00058    0.01732
 70 O    -0.00128   -0.00058    0.01732
 71 O     0.00000   -0.03017    0.00177
 72 N     0.00000   -0.20887   -0.04264
 73 N    -0.00000    0.04877    0.01599

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    1.431341   24.746498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.477016   25.858278    ( 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  09:39:34  -2.79   +inf  -629.851688    3      1      
iter:   2  09:41:49  -3.19  -3.01  -630.178504    3      1      
iter:   3  09:44:04  -3.55  -2.30  -629.833997    3      1      
iter:   4  09:46:18  -3.96  -3.44  -629.832886    3      1      
iter:   5  09:48:33  -4.28  -3.80  -629.831284    3      1      
iter:   6  09:50:47  -4.41  -3.95  -629.831200    3      1      
iter:   7  09:53:01  -4.70  -4.05  -629.831264    2      1      
iter:   8  09:55:15  -4.99  -4.07  -629.831927    2      1      
iter:   9  09:57:29  -5.28  -4.39  -629.831725    2      1      
iter:  10  09:59:43  -5.69  -4.52  -629.831834    2      1      
iter:  11  10:01:57  -5.95  -4.38  -629.831926    2      1      
iter:  12  10:04:12  -6.31  -4.36  -629.831558    2      1      
iter:  13  10:06:26  -6.52  -4.71  -629.831625    2      1      
iter:  14  10:08:41  -6.79  -4.87  -629.831477    2      1      
iter:  15  10:10:55  -7.05  -4.55  -629.831677    2      1      
iter:  16  10:13:08  -7.25  -5.09  -629.831647    2      1      
iter:  17  10:15:18  -7.76  -5.02  -629.831624    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243523, -43.906905, 0.053886) |e|*Ang

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

Kinetic:       +211.950200
Potential:     -419.163990
External:        +0.000000
XC:            -434.414861
Entropy (-ST):   -1.303210
Local:          +12.448633
--------------------------
Free energy:   -630.483229
Extrapolated:  -629.831624

Fermi level: -4.80801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72730    0.06856
  0   316     -4.68006    0.04836
  0   317     -4.60142    0.02499
  0   318     -4.56108    0.01734

  1   315     -4.91110    0.32760
  1   316     -4.90234    0.31990
  1   317     -4.85368    0.27211
  1   318     -4.82066    0.23626



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76969
  1 Mo    0.00000   -0.00702   -3.09207
  2 Mo    0.00000   -0.00013    2.37051
  3 O     2.47758    0.00117   -0.42871
  4 O    -2.47758    0.00117   -0.42871
  5 O    -0.00000    0.00350    2.37654
  6 O     0.00000   -0.00091   -3.05725
  7 Mo    0.00000   -0.19256    0.14782
  8 Mo   -0.00000    0.00098   -0.72572
  9 O     2.62613    0.02463   -0.21493
 10 O    -2.62613    0.02463   -0.21493
 11 O    -0.00000    0.00702    2.33833
 12 O    -0.00000    0.01574    0.01191
 13 Mo    0.00000   -0.00973   -0.00281
 14 Mo   -0.00000    0.02340    0.00216
 15 O     0.00965    0.00124    0.01931
 16 O    -0.00965    0.00124    0.01931
 17 O     0.00000   -0.02205   -0.00103
 18 O    -0.00000    0.00294    0.02430
 19 Mo    0.00000    0.00152    0.00983
 20 Mo   -0.00000    0.13504    0.02524
 21 O    -0.05058    0.02083    0.06145
 22 O     0.05058    0.02083    0.06145
 23 O     0.00000   -0.03309   -0.00313
 24 O     0.00000   -0.00275    0.76815
 25 Mo   -0.00000    0.00096   -3.09280
 26 Mo    0.00000   -0.00331    2.36212
 27 O     2.47656   -0.00086   -0.42888
 28 O    -2.47656   -0.00086   -0.42888
 29 O    -0.00000    0.00993    2.37086
 30 O     0.00000   -0.00746   -3.02242
 31 Mo   -0.00000    0.20815    0.14741
 32 Mo    0.00000   -0.01317   -0.58350
 33 O     2.62665   -0.02047   -0.21563
 34 O    -2.62665   -0.02047   -0.21563
 35 O    -0.00000    0.06664    2.30636
 36 O     0.00000   -0.00739    0.02682
 37 Mo   -0.00000    0.00618    0.01180
 38 Mo    0.00000   -0.00792    0.00548
 39 O    -0.00358   -0.00267    0.01286
 40 O     0.00358   -0.00267    0.01286
 41 O    -0.00000    0.01322   -0.01031
 42 O     0.00000    0.00144   -0.00316
 43 Mo    0.00000   -0.02585   -0.01391
 44 Mo    0.00000    0.00029   -0.00042
 45 O     0.01679    0.01238   -0.01715
 46 O    -0.01679    0.01238   -0.01715
 47 O     0.00000   -0.00747    0.01595
 48 O    -0.00000    0.00334    0.76736
 49 Mo    0.00000   -0.00069   -3.08423
 50 Mo   -0.00000    0.00313    2.36356
 51 O     2.46573    0.00007   -0.43024
 52 O    -2.46573    0.00007   -0.43024
 53 O     0.00000   -0.00375    2.37026
 54 O    -0.00000    0.00629   -3.02460
 55 Mo   -0.00000    0.00177    0.38614
 56 Mo   -0.00000    0.00914   -0.59280
 57 O     2.61019    0.00306   -0.24354
 58 O    -2.61019    0.00306   -0.24354
 59 O     0.00000   -0.06173    2.31870
 60 O     0.00000   -0.02045    0.01730
 61 Mo    0.00000   -0.01418    0.00264
 62 Mo    0.00000   -0.02912    0.00208
 63 O     0.00673   -0.01639    0.00147
 64 O    -0.00673   -0.01639    0.00147
 65 O    -0.00000    0.00711   -0.02578
 66 O     0.00000   -0.00036    0.01610
 67 Mo   -0.00000    0.01525   -0.00472
 68 Mo    0.00000   -0.03265    0.06378
 69 O     0.00077   -0.00011    0.01832
 70 O    -0.00077   -0.00011    0.01832
 71 O     0.00000   -0.02936    0.00229
 72 N     0.00000   -0.08055    0.01069
 73 N     0.00000   -0.03637   -0.05619

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    1.413747   24.749336    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.480893   25.859573    ( 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  10:27:06  -3.03   +inf  -629.857386    3      1      
iter:   2  10:29:20  -3.24  -2.96  -630.284086    3      1      
iter:   3  10:31:36  -3.57  -2.25  -629.834683    3      1      
iter:   4  10:33:50  -4.03  -3.43  -629.833220    3      1      
iter:   5  10:36:05  -4.45  -3.97  -629.832576    2      1      
iter:   6  10:38:19  -4.59  -4.23  -629.832195    2      1      
iter:   7  10:40:34  -4.81  -4.21  -629.832262    2      1      
iter:   8  10:42:41  -5.18  -4.42  -629.832700    2      1      
iter:   9  10:44:49  -5.53  -4.35  -629.832086    2      1      
iter:  10  10:46:56  -5.90  -4.21  -629.832255    2      1      
iter:  11  10:49:04  -6.16  -4.27  -629.832559    2      1      
iter:  12  10:51:12  -6.60  -4.66  -629.832447    2      1      
iter:  13  10:53:19  -6.87  -4.85  -629.832394    2      1      
iter:  14  10:55:27  -7.02  -4.97  -629.832360    2      1      
iter:  15  10:57:34  -7.28  -4.98  -629.832498    2      1      
iter:  16  10:59:42  -7.61  -4.99  -629.832456    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243531, -43.916747, 0.055879) |e|*Ang

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

Kinetic:       +211.973601
Potential:     -419.182402
External:        +0.000000
XC:            -434.420988
Entropy (-ST):   -1.303028
Local:          +12.448848
--------------------------
Free energy:   -630.483970
Extrapolated:  -629.832456

Fermi level: -4.80626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72556    0.06856
  0   316     -4.67807    0.04827
  0   317     -4.59962    0.02498
  0   318     -4.55895    0.01728

  1   315     -4.90905    0.32734
  1   316     -4.90078    0.32006
  1   317     -4.85207    0.27225
  1   318     -4.81875    0.23608



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76988
  1 Mo    0.00000   -0.00709   -3.09157
  2 Mo    0.00000   -0.00016    2.37066
  3 O     2.47729    0.00117   -0.42855
  4 O    -2.47729    0.00117   -0.42855
  5 O    -0.00000    0.00358    2.37652
  6 O     0.00000   -0.00092   -3.05684
  7 Mo    0.00000   -0.19249    0.14754
  8 Mo   -0.00000    0.00092   -0.72588
  9 O     2.62578    0.02460   -0.21482
 10 O    -2.62578    0.02460   -0.21482
 11 O    -0.00000    0.00705    2.33807
 12 O    -0.00000    0.01546    0.01158
 13 Mo    0.00000   -0.00857   -0.00063
 14 Mo   -0.00000    0.02310    0.00165
 15 O     0.00944    0.00137    0.01904
 16 O    -0.00944    0.00137    0.01904
 17 O     0.00000   -0.00617    0.00286
 18 O    -0.00000    0.00274    0.02362
 19 Mo    0.00000    0.00234    0.00916
 20 Mo   -0.00000    0.07525    0.02325
 21 O    -0.05005    0.02090    0.05669
 22 O     0.05005    0.02090    0.05669
 23 O     0.00000   -0.03326   -0.00117
 24 O     0.00000   -0.00276    0.76840
 25 Mo   -0.00000    0.00090   -3.09230
 26 Mo    0.00000   -0.00331    2.36228
 27 O     2.47624   -0.00086   -0.42874
 28 O    -2.47624   -0.00086   -0.42874
 29 O    -0.00000    0.00983    2.37059
 30 O     0.00000   -0.00750   -3.02206
 31 Mo   -0.00000    0.20818    0.14718
 32 Mo    0.00000   -0.01310   -0.58289
 33 O     2.62616   -0.02056   -0.21567
 34 O    -2.62616   -0.02056   -0.21567
 35 O    -0.00000    0.06664    2.30600
 36 O     0.00000   -0.00657    0.02566
 37 Mo   -0.00000    0.00800    0.00727
 38 Mo    0.00000   -0.00785    0.00439
 39 O    -0.00342   -0.00283    0.01312
 40 O     0.00342   -0.00283    0.01312
 41 O    -0.00000    0.01106   -0.01000
 42 O     0.00000    0.00113   -0.00298
 43 Mo    0.00000   -0.02502   -0.01414
 44 Mo    0.00000    0.00171    0.00226
 45 O     0.01343    0.00899   -0.01002
 46 O    -0.01343    0.00899   -0.01002
 47 O     0.00000   -0.00811    0.01705
 48 O    -0.00000    0.00334    0.76745
 49 Mo    0.00000   -0.00048   -3.08373
 50 Mo   -0.00000    0.00317    2.36372
 51 O     2.46543    0.00007   -0.43010
 52 O    -2.46543    0.00007   -0.43010
 53 O     0.00000   -0.00380    2.37044
 54 O    -0.00000    0.00625   -3.02430
 55 Mo   -0.00000    0.00175    0.38592
 56 Mo   -0.00000    0.00921   -0.59365
 57 O     2.60978    0.00317   -0.24354
 58 O    -2.60978    0.00317   -0.24354
 59 O     0.00000   -0.06174    2.31846
 60 O     0.00000   -0.01932    0.01794
 61 Mo    0.00000   -0.01413    0.00199
 62 Mo    0.00000   -0.02898    0.00136
 63 O     0.00675   -0.01640    0.00141
 64 O    -0.00675   -0.01640    0.00141
 65 O    -0.00000    0.00486   -0.02881
 66 O     0.00000   -0.00042    0.01585
 67 Mo   -0.00000    0.01385   -0.00623
 68 Mo    0.00000   -0.03229    0.06272
 69 O     0.00143    0.00013    0.01777
 70 O    -0.00143    0.00013    0.01777
 71 O     0.00000   -0.02769    0.00365
 72 N     0.00000   -0.05627   -0.02242
 73 N     0.00000   -0.06627   -0.01969

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    1.391888   24.752600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.485407   25.861042    ( 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  11:10:50  -2.85   +inf  -629.831010    3      1      
iter:   2  11:13:02  -3.49  -3.51  -629.864775    3      1      
iter:   3  11:15:26  -3.88  -2.91  -629.832398    3      1      
iter:   4  11:17:50  -4.18  -3.89  -629.832893    3      1      
iter:   5  11:20:16  -4.38  -3.71  -629.831894    3      1      
iter:   6  11:22:42  -4.51  -3.94  -629.832400    3      1      
iter:   7  11:25:07  -4.82  -4.33  -629.832068    2      1      
iter:   8  11:27:32  -5.11  -4.20  -629.833127    3      1      
iter:   9  11:29:57  -5.41  -4.07  -629.832432    2      1      
iter:  10  11:32:21  -5.83  -4.70  -629.832518    2      1      
iter:  11  11:34:46  -6.32  -4.56  -629.832486    2      1      
iter:  12  11:37:11  -6.55  -4.54  -629.832447    2      1      
iter:  13  11:39:35  -6.69  -4.75  -629.832301    2      1      
iter:  14  11:42:00  -7.05  -4.76  -629.832719    2      1      
iter:  15  11:44:25  -7.05  -4.39  -629.832299    2      1      
iter:  16  11:46:50  -7.24  -4.80  -629.832329    2      1      
iter:  17  11:49:14  -7.74  -5.02  -629.832385    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243507, -43.929764, 0.057288) |e|*Ang

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

Kinetic:       +211.941712
Potential:     -419.159638
External:        +0.000000
XC:            -434.410215
Entropy (-ST):   -1.303075
Local:          +12.447292
--------------------------
Free energy:   -630.483922
Extrapolated:  -629.832385

Fermi level: -4.80485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72420    0.06859
  0   316     -4.67672    0.04829
  0   317     -4.59825    0.02499
  0   318     -4.55775    0.01731

  1   315     -4.90778    0.32746
  1   316     -4.89927    0.31997
  1   317     -4.85064    0.27223
  1   318     -4.81736    0.23610



Forces in eV/Ang:
  0 O    -0.00000    0.00081    0.77002
  1 Mo    0.00000   -0.00718   -3.09212
  2 Mo    0.00000   -0.00021    2.37073
  3 O     2.47725    0.00116   -0.42873
  4 O    -2.47725    0.00116   -0.42873
  5 O    -0.00000    0.00368    2.37678
  6 O     0.00000   -0.00094   -3.05688
  7 Mo    0.00000   -0.19248    0.14693
  8 Mo   -0.00000    0.00087   -0.72678
  9 O     2.62596    0.02451   -0.21535
 10 O    -2.62596    0.02451   -0.21535
 11 O    -0.00000    0.00709    2.33808
 12 O    -0.00000    0.01514    0.01153
 13 Mo    0.00000   -0.00778    0.00261
 14 Mo   -0.00000    0.02265    0.00082
 15 O     0.00936    0.00135    0.01799
 16 O    -0.00936    0.00135    0.01799
 17 O    -0.00000    0.01343    0.00973
 18 O    -0.00000    0.00233    0.02412
 19 Mo    0.00000    0.00353    0.00842
 20 Mo    0.00000    0.00295    0.01727
 21 O    -0.04982    0.02035    0.05083
 22 O     0.04982    0.02035    0.05083
 23 O     0.00000   -0.03324   -0.00099
 24 O     0.00000   -0.00276    0.76864
 25 Mo   -0.00000    0.00083   -3.09285
 26 Mo    0.00000   -0.00327    2.36234
 27 O     2.47615   -0.00085   -0.42894
 28 O    -2.47615   -0.00085   -0.42894
 29 O    -0.00000    0.00974    2.37054
 30 O     0.00000   -0.00753   -3.02204
 31 Mo   -0.00000    0.20827    0.14659
 32 Mo    0.00000   -0.01307   -0.58292
 33 O     2.62619   -0.02062   -0.21642
 34 O    -2.62619   -0.02062   -0.21642
 35 O    -0.00000    0.06667    2.30570
 36 O     0.00000   -0.00552    0.02457
 37 Mo   -0.00000    0.01085    0.00231
 38 Mo    0.00000   -0.00754    0.00341
 39 O    -0.00305   -0.00291    0.01266
 40 O     0.00305   -0.00291    0.01266
 41 O    -0.00000    0.00846   -0.00787
 42 O     0.00000    0.00070   -0.00237
 43 Mo    0.00000   -0.02432   -0.01452
 44 Mo    0.00000    0.00293    0.00296
 45 O     0.00826    0.00552   -0.00043
 46 O    -0.00826    0.00552   -0.00043
 47 O     0.00000   -0.00761    0.01682
 48 O    -0.00000    0.00331    0.76749
 49 Mo    0.00000   -0.00023   -3.08431
 50 Mo   -0.00000    0.00319    2.36380
 51 O     2.46537    0.00007   -0.43029
 52 O    -2.46537    0.00007   -0.43029
 53 O     0.00000   -0.00390    2.37097
 54 O    -0.00000    0.00618   -3.02434
 55 Mo   -0.00000    0.00174    0.38537
 56 Mo   -0.00000    0.00936   -0.59552
 57 O     2.60988    0.00329   -0.24413
 58 O    -2.60988    0.00329   -0.24413
 59 O     0.00000   -0.06180    2.31844
 60 O     0.00000   -0.01794    0.01912
 61 Mo    0.00000   -0.01413    0.00200
 62 Mo    0.00000   -0.02892    0.00088
 63 O     0.00668   -0.01636    0.00056
 64 O    -0.00668   -0.01636    0.00056
 65 O    -0.00000    0.00217   -0.03040
 66 O     0.00000   -0.00044    0.01623
 67 Mo   -0.00000    0.01298   -0.00701
 68 Mo    0.00000   -0.03249    0.05855
 69 O     0.00114    0.00019    0.01814
 70 O    -0.00114    0.00019    0.01814
 71 O     0.00000   -0.02731    0.00421
 72 N    -0.00000    0.05344   -0.08555
 73 N     0.00000   -0.09364   -0.05781

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    1.385556   24.752196    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.485779   25.860124    ( 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  11:59:22  -3.99   +inf  -629.833010    2      1      
iter:   2  12:01:48  -4.56  -3.84  -629.833735    3      1      
iter:   3  12:04:13  -4.90  -3.17  -629.832114    3      1      
iter:   4  12:06:37  -5.29  -4.19  -629.831948    2      1      
iter:   5  12:09:01  -5.55  -4.45  -629.831748    2      1      
iter:   6  12:11:25  -5.60  -4.57  -629.831932    2      1      
iter:   7  12:13:53  -5.92  -4.80  -629.831833    2      1      
iter:   8  12:16:19  -6.24  -4.89  -629.831933    2      1      
iter:   9  12:18:44  -6.54  -4.99  -629.831866    2      1      
iter:  10  12:21:08  -6.93  -5.18  -629.831845    2      1      
iter:  11  12:23:32  -7.40  -5.06  -629.831926    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243503, -43.933489, 0.057422) |e|*Ang

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

Kinetic:       +211.936857
Potential:     -419.153625
External:        +0.000000
XC:            -434.410122
Entropy (-ST):   -1.302989
Local:          +12.446458
--------------------------
Free energy:   -630.483420
Extrapolated:  -629.831926

Fermi level: -4.80496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72433    0.06860
  0   316     -4.67666    0.04823
  0   317     -4.59830    0.02498
  0   318     -4.55768    0.01729

  1   315     -4.90772    0.32732
  1   316     -4.89951    0.32009
  1   317     -4.85084    0.27233
  1   318     -4.81732    0.23594



Forces in eV/Ang:
  0 O    -0.00000    0.00081    0.77005
  1 Mo    0.00000   -0.00721   -3.09265
  2 Mo    0.00000   -0.00022    2.37020
  3 O     2.47681    0.00116   -0.42885
  4 O    -2.47681    0.00116   -0.42885
  5 O    -0.00000    0.00369    2.37657
  6 O     0.00000   -0.00095   -3.05695
  7 Mo    0.00000   -0.19251    0.14697
  8 Mo   -0.00000    0.00085   -0.72683
  9 O     2.62579    0.02448   -0.21541
 10 O    -2.62579    0.02448   -0.21541
 11 O    -0.00000    0.00708    2.33797
 12 O    -0.00000    0.01504    0.01121
 13 Mo    0.00000   -0.00681    0.00351
 14 Mo   -0.00000    0.02255   -0.00020
 15 O     0.00938    0.00137    0.01756
 16 O    -0.00938    0.00137    0.01756
 17 O    -0.00000    0.01879    0.00787
 18 O    -0.00000    0.00223    0.02390
 19 Mo    0.00000    0.00358    0.00779
 20 Mo    0.00000   -0.01421    0.01633
 21 O    -0.04739    0.01956    0.04535
 22 O     0.04739    0.01956    0.04535
 23 O     0.00000   -0.03165   -0.00042
 24 O     0.00000   -0.00277    0.76869
 25 Mo   -0.00000    0.00081   -3.09339
 26 Mo    0.00000   -0.00327    2.36183
 27 O     2.47572   -0.00086   -0.42907
 28 O    -2.47572   -0.00086   -0.42907
 29 O    -0.00000    0.00972    2.37024
 30 O     0.00000   -0.00752   -3.02213
 31 Mo   -0.00000    0.20831    0.14660
 32 Mo    0.00000   -0.01304   -0.58272
 33 O     2.62598   -0.02066   -0.21653
 34 O    -2.62598   -0.02066   -0.21653
 35 O    -0.00000    0.06669    2.30559
 36 O     0.00000   -0.00531    0.02400
 37 Mo   -0.00000    0.01145    0.00019
 38 Mo    0.00000   -0.00746    0.00205
 39 O    -0.00301   -0.00293    0.01239
 40 O     0.00301   -0.00293    0.01239
 41 O    -0.00000    0.00807   -0.00882
 42 O     0.00000    0.00071   -0.00248
 43 Mo    0.00000   -0.02425   -0.01272
 44 Mo    0.00000    0.00088    0.00821
 45 O     0.00580    0.00452    0.00368
 46 O    -0.00580    0.00452    0.00368
 47 O     0.00000   -0.00848    0.01718
 48 O    -0.00000    0.00331    0.76750
 49 Mo    0.00000   -0.00017   -3.08483
 50 Mo   -0.00000    0.00320    2.36327
 51 O     2.46493    0.00007   -0.43042
 52 O    -2.46493    0.00007   -0.43042
 53 O     0.00000   -0.00391    2.37085
 54 O    -0.00000    0.00615   -3.02443
 55 Mo   -0.00000    0.00175    0.38543
 56 Mo   -0.00000    0.00936   -0.59575
 57 O     2.60969    0.00336   -0.24422
 58 O    -2.60969    0.00336   -0.24422
 59 O     0.00000   -0.06181    2.31838
 60 O     0.00000   -0.01763    0.01915
 61 Mo    0.00000   -0.01428    0.00119
 62 Mo    0.00000   -0.02890   -0.00045
 63 O     0.00675   -0.01639    0.00027
 64 O    -0.00675   -0.01639    0.00027
 65 O     0.00000    0.00169   -0.03085
 66 O     0.00000   -0.00054    0.01629
 67 Mo   -0.00000    0.01328   -0.00666
 68 Mo    0.00000   -0.03463    0.05468
 69 O     0.00156   -0.00020    0.01745
 70 O    -0.00156   -0.00020    0.01745
 71 O     0.00000   -0.02717    0.00473
 72 N    -0.00000    0.12488   -0.07208
 73 N     0.00000   -0.08231   -0.05557

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    1.366505   24.751864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.487166   25.858328    ( 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  12:48:26  -3.04   +inf  -629.831298    2      1      
iter:   2  12:50:40  -3.41  -3.10  -630.105873    3      1      
iter:   3  12:52:54  -3.75  -2.41  -629.829253    3      1      
iter:   4  12:55:09  -4.25  -3.90  -629.828684    3      1      
iter:   5  12:57:23  -4.49  -3.76  -629.828015    3      1      
iter:   6  12:59:38  -4.68  -3.90  -629.828419    2      1      
iter:   7  13:01:52  -4.81  -4.32  -629.828440    2      1      
iter:   8  13:04:06  -5.25  -4.42  -629.828677    2      1      
iter:   9  13:06:20  -5.60  -4.55  -629.828630    2      1      
iter:  10  13:08:34  -5.87  -4.63  -629.828606    2      1      
iter:  11  13:10:48  -6.15  -4.55  -629.828989    2      1      
iter:  12  13:13:03  -6.46  -4.28  -629.828439    2      1      
iter:  13  13:15:17  -6.63  -4.55  -629.828573    2      1      
iter:  14  13:17:31  -6.90  -4.94  -629.828505    2      1      
iter:  15  13:19:46  -7.21  -4.85  -629.828590    2      1      
iter:  16  13:21:59  -7.33  -5.17  -629.828603    2      1      
iter:  17  13:24:13  -7.74  -5.27  -629.828546    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243497, -43.945390, 0.056486) |e|*Ang

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

Kinetic:       +211.864403
Potential:     -419.095050
External:        +0.000000
XC:            -434.393734
Entropy (-ST):   -1.303290
Local:          +12.447480
--------------------------
Free energy:   -630.480191
Extrapolated:  -629.828546

Fermi level: -4.80547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72476    0.06856
  0   316     -4.67751    0.04836
  0   317     -4.59891    0.02500
  0   318     -4.55850    0.01734

  1   315     -4.90854    0.32758
  1   316     -4.89969    0.31980
  1   317     -4.85120    0.27217
  1   318     -4.81808    0.23621



Forces in eV/Ang:
  0 O    -0.00000    0.00086    0.77004
  1 Mo    0.00000   -0.00727   -3.09238
  2 Mo    0.00000   -0.00026    2.37074
  3 O     2.47747    0.00117   -0.42897
  4 O    -2.47747    0.00117   -0.42897
  5 O    -0.00000    0.00378    2.37659
  6 O     0.00000   -0.00098   -3.05698
  7 Mo    0.00000   -0.19245    0.14698
  8 Mo   -0.00000    0.00079   -0.72682
  9 O     2.62626    0.02440   -0.21556
 10 O    -2.62626    0.02440   -0.21556
 11 O    -0.00000    0.00712    2.33834
 12 O    -0.00000    0.01478    0.01176
 13 Mo    0.00000   -0.00575    0.00742
 14 Mo   -0.00000    0.02229    0.00054
 15 O     0.00914    0.00128    0.01739
 16 O    -0.00914    0.00128    0.01739
 17 O    -0.00000    0.03499    0.00777
 18 O    -0.00000    0.00205    0.02432
 19 Mo    0.00000    0.00477    0.00951
 20 Mo    0.00000   -0.07719    0.01282
 21 O    -0.04836    0.01778    0.04293
 22 O     0.04836    0.01778    0.04293
 23 O     0.00000   -0.03346   -0.00158
 24 O     0.00000   -0.00277    0.76878
 25 Mo   -0.00000    0.00073   -3.09311
 26 Mo    0.00000   -0.00323    2.36235
 27 O     2.47633   -0.00086   -0.42921
 28 O    -2.47633   -0.00086   -0.42921
 29 O    -0.00000    0.00965    2.37003
 30 O     0.00000   -0.00759   -3.02210
 31 Mo   -0.00000    0.20835    0.14668
 32 Mo    0.00000   -0.01301   -0.58204
 33 O     2.62632   -0.02069   -0.21683
 34 O    -2.62632   -0.02069   -0.21683
 35 O    -0.00000    0.06663    2.30594
 36 O     0.00000   -0.00431    0.02350
 37 Mo   -0.00000    0.01293   -0.00191
 38 Mo    0.00000   -0.00740    0.00299
 39 O    -0.00281   -0.00284    0.01278
 40 O     0.00281   -0.00284    0.01278
 41 O    -0.00000    0.00565   -0.00539
 42 O     0.00000    0.00042   -0.00210
 43 Mo    0.00000   -0.02357   -0.01316
 44 Mo    0.00000    0.00377    0.00543
 45 O     0.00397    0.00327    0.00821
 46 O    -0.00397    0.00327    0.00821
 47 O     0.00000   -0.00628    0.01591
 48 O    -0.00000    0.00330    0.76741
 49 Mo    0.00000    0.00005   -3.08458
 50 Mo   -0.00000    0.00321    2.36381
 51 O     2.46558    0.00007   -0.43054
 52 O    -2.46558    0.00007   -0.43054
 53 O     0.00000   -0.00402    2.37113
 54 O    -0.00000    0.00615   -3.02445
 55 Mo   -0.00000    0.00174    0.38541
 56 Mo   -0.00000    0.00951   -0.59669
 57 O     2.61007    0.00345   -0.24442
 58 O    -2.61007    0.00345   -0.24442
 59 O     0.00000   -0.06180    2.31883
 60 O     0.00000   -0.01655    0.02053
 61 Mo    0.00000   -0.01419    0.00234
 62 Mo    0.00000   -0.02877    0.00080
 63 O     0.00665   -0.01642    0.00026
 64 O    -0.00665   -0.01642    0.00026
 65 O     0.00000   -0.00103   -0.03217
 66 O     0.00000   -0.00074    0.01641
 67 Mo   -0.00000    0.01192   -0.00574
 68 Mo    0.00000   -0.03205    0.05474
 69 O     0.00090    0.00034    0.01847
 70 O    -0.00090    0.00034    0.01847
 71 O     0.00000   -0.02725    0.00433
 72 N    -0.00000    0.26516    0.00226
 73 N     0.00000   -0.12571   -0.11775

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    1.349109   24.751635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.487672   25.856308    ( 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  13:36:37  -3.13   +inf  -629.850373    3      1      
iter:   2  13:38:51  -3.27  -2.95  -630.305344    3      1      
iter:   3  13:41:04  -3.62  -2.24  -629.826282    3      1      
iter:   4  13:43:18  -4.11  -3.42  -629.824624    3      1      
iter:   5  13:45:33  -4.56  -3.98  -629.823832    2      1      
iter:   6  13:47:48  -4.70  -4.21  -629.823413    2      1      
iter:   7  13:50:03  -4.86  -4.16  -629.823548    2      1      
iter:   8  13:52:17  -5.20  -4.42  -629.823885    2      1      
iter:   9  13:54:31  -5.62  -4.51  -629.823588    2      1      
iter:  10  13:56:45  -5.92  -4.43  -629.823737    2      1      
iter:  11  13:58:59  -6.21  -4.50  -629.823943    2      1      
iter:  12  14:01:13  -6.65  -4.54  -629.823748    2      1      
iter:  13  14:03:26  -6.93  -4.84  -629.823715    2      1      
iter:  14  14:05:40  -7.04  -4.93  -629.823650    2      1      
iter:  15  14:07:54  -7.23  -4.84  -629.823790    2      1      
iter:  16  14:10:08  -7.56  -4.93  -629.823751    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243487, -43.957359, 0.057154) |e|*Ang

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

Kinetic:       +211.827051
Potential:     -419.061922
External:        +0.000000
XC:            -434.385757
Entropy (-ST):   -1.303273
Local:          +12.448514
--------------------------
Free energy:   -630.475387
Extrapolated:  -629.823751

Fermi level: -4.80495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72422    0.06855
  0   316     -4.67684    0.04830
  0   317     -4.59834    0.02499
  0   318     -4.55767    0.01729

  1   315     -4.90781    0.32739
  1   316     -4.89925    0.31987
  1   317     -4.85077    0.27226
  1   318     -4.81744    0.23608



Forces in eV/Ang:
  0 O    -0.00000    0.00089    0.76983
  1 Mo    0.00000   -0.00730   -3.09161
  2 Mo    0.00000   -0.00030    2.37075
  3 O     2.47745    0.00116   -0.42851
  4 O    -2.47745    0.00116   -0.42851
  5 O    -0.00000    0.00385    2.37675
  6 O     0.00000   -0.00100   -3.05665
  7 Mo    0.00000   -0.19233    0.14770
  8 Mo   -0.00000    0.00073   -0.72555
  9 O     2.62605    0.02434   -0.21460
 10 O    -2.62605    0.02434   -0.21460
 11 O    -0.00000    0.00714    2.33811
 12 O    -0.00000    0.01452    0.01175
 13 Mo    0.00000   -0.00469    0.01022
 14 Mo   -0.00000    0.02202    0.00084
 15 O     0.00898    0.00129    0.01790
 16 O    -0.00898    0.00129    0.01790
 17 O    -0.00000    0.04993    0.00679
 18 O    -0.00000    0.00184    0.02371
 19 Mo    0.00000    0.00559    0.00944
 20 Mo    0.00000   -0.13379    0.00555
 21 O    -0.04724    0.01665    0.03655
 22 O     0.04724    0.01665    0.03655
 23 O     0.00000   -0.03343   -0.00133
 24 O     0.00000   -0.00279    0.76867
 25 Mo   -0.00000    0.00064   -3.09235
 26 Mo    0.00000   -0.00322    2.36236
 27 O     2.47629   -0.00085   -0.42877
 28 O    -2.47629   -0.00085   -0.42877
 29 O    -0.00000    0.00959    2.36996
 30 O     0.00000   -0.00760   -3.02181
 31 Mo   -0.00000    0.20830    0.14744
 32 Mo    0.00000   -0.01295   -0.58015
 33 O     2.62600   -0.02076   -0.21602
 34 O    -2.62600   -0.02076   -0.21602
 35 O    -0.00000    0.06659    2.30563
 36 O     0.00000   -0.00372    0.02269
 37 Mo   -0.00000    0.01473   -0.00565
 38 Mo    0.00000   -0.00731    0.00292
 39 O    -0.00267   -0.00288    0.01378
 40 O     0.00267   -0.00288    0.01378
 41 O    -0.00000    0.00367   -0.00513
 42 O     0.00000    0.00029   -0.00211
 43 Mo    0.00000   -0.02279   -0.01257
 44 Mo   -0.00000    0.00487    0.00798
 45 O     0.00112    0.00125    0.01396
 46 O    -0.00112    0.00125    0.01396
 47 O     0.00000   -0.00638    0.01599
 48 O    -0.00000    0.00330    0.76714
 49 Mo   -0.00000    0.00024   -3.08379
 50 Mo   -0.00000    0.00324    2.36383
 51 O     2.46554    0.00007   -0.43008
 52 O    -2.46554    0.00007   -0.43008
 53 O     0.00000   -0.00408    2.37148
 54 O    -0.00000    0.00610   -3.02420
 55 Mo   -0.00000    0.00172    0.38614
 56 Mo   -0.00000    0.00960   -0.59606
 57 O     2.60979    0.00355   -0.24355
 58 O    -2.60979    0.00355   -0.24355
 59 O     0.00000   -0.06176    2.31867
 60 O     0.00000   -0.01541    0.02138
 61 Mo    0.00000   -0.01410    0.00231
 62 Mo    0.00000   -0.02865    0.00105
 63 O     0.00674   -0.01644    0.00108
 64 O    -0.00674   -0.01644    0.00108
 65 O     0.00000   -0.00295   -0.03490
 66 O     0.00000   -0.00098    0.01608
 67 Mo   -0.00000    0.01060   -0.00627
 68 Mo    0.00000   -0.03172    0.05340
 69 O     0.00151    0.00047    0.01800
 70 O    -0.00151    0.00047    0.01800
 71 O     0.00000   -0.02625    0.00434
 72 N    -0.00000    0.27506    0.11267
 73 N     0.00000   -0.15850   -0.12715

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    1.331688   24.752757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.488137   25.855059    ( 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  14:29:25  -3.15   +inf  -629.819463    3      1      
iter:   2  14:31:39  -3.87  -3.69  -629.818084    3      1      
iter:   3  14:33:54  -4.26  -3.50  -629.821403    3      1      
iter:   4  14:36:09  -4.58  -3.60  -629.818239    3      1      
iter:   5  14:38:23  -4.74  -3.68  -629.818683    3      1      
iter:   6  14:40:35  -4.75  -4.30  -629.818728    2      1      
iter:   7  14:42:43  -5.13  -4.54  -629.818581    2      1      
iter:   8  14:45:09  -5.46  -4.48  -629.818847    2      1      
iter:   9  14:47:36  -5.74  -4.57  -629.818653    2      1      
iter:  10  14:50:02  -6.24  -4.72  -629.818643    2      1      
iter:  11  14:52:25  -6.65  -4.69  -629.818983    2      1      
iter:  12  14:54:49  -6.97  -4.41  -629.818721    2      1      
iter:  13  14:57:12  -6.98  -5.08  -629.818645    2      1      
iter:  14  14:59:35  -7.37  -4.93  -629.818726    2      1      
iter:  15  15:01:59  -7.72  -5.26  -629.818674    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243471, -43.971738, 0.058586) |e|*Ang

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

Kinetic:       +211.839144
Potential:     -419.070198
External:        +0.000000
XC:            -434.384299
Entropy (-ST):   -1.303385
Local:          +12.448373
--------------------------
Free energy:   -630.470366
Extrapolated:  -629.818674

Fermi level: -4.80346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72268    0.06852
  0   316     -4.67548    0.04835
  0   317     -4.59689    0.02500
  0   318     -4.55621    0.01729

  1   315     -4.90639    0.32746
  1   316     -4.89757    0.31970
  1   317     -4.84928    0.27227
  1   318     -4.81598    0.23613



Forces in eV/Ang:
  0 O    -0.00000    0.00093    0.76962
  1 Mo    0.00000   -0.00735   -3.09146
  2 Mo    0.00000   -0.00033    2.37121
  3 O     2.47769    0.00117   -0.42841
  4 O    -2.47769    0.00117   -0.42841
  5 O    -0.00000    0.00392    2.37698
  6 O     0.00000   -0.00103   -3.05635
  7 Mo    0.00000   -0.19232    0.14759
  8 Mo   -0.00000    0.00069   -0.72611
  9 O     2.62614    0.02427   -0.21481
 10 O    -2.62614    0.02427   -0.21481
 11 O    -0.00000    0.00717    2.33821
 12 O    -0.00000    0.01426    0.01200
 13 Mo    0.00000   -0.00423    0.01249
 14 Mo   -0.00000    0.02185    0.00048
 15 O     0.00877    0.00129    0.01725
 16 O    -0.00877    0.00129    0.01725
 17 O    -0.00000    0.06386    0.01038
 18 O    -0.00000    0.00180    0.02401
 19 Mo    0.00000    0.00635    0.00942
 20 Mo    0.00000   -0.18767   -0.00827
 21 O    -0.04827    0.01601    0.03321
 22 O     0.04827    0.01601    0.03321
 23 O     0.00000   -0.03438   -0.00057
 24 O     0.00000   -0.00278    0.76855
 25 Mo   -0.00000    0.00057   -3.09220
 26 Mo    0.00000   -0.00319    2.36283
 27 O     2.47649   -0.00085   -0.42868
 28 O    -2.47649   -0.00085   -0.42868
 29 O    -0.00000    0.00953    2.36991
 30 O     0.00000   -0.00764   -3.02150
 31 Mo   -0.00000    0.20837    0.14737
 32 Mo    0.00000   -0.01296   -0.58004
 33 O     2.62598   -0.02082   -0.21636
 34 O    -2.62598   -0.02082   -0.21636
 35 O    -0.00000    0.06662    2.30566
 36 O     0.00000   -0.00309    0.02209
 37 Mo   -0.00000    0.01691   -0.00897
 38 Mo    0.00000   -0.00724    0.00246
 39 O    -0.00253   -0.00285    0.01366
 40 O     0.00253   -0.00285    0.01366
 41 O    -0.00000    0.00124   -0.00313
 42 O     0.00000   -0.00020   -0.00166
 43 Mo    0.00000   -0.02244   -0.01393
 44 Mo   -0.00000    0.00742    0.00705
 45 O    -0.00167   -0.00159    0.01893
 46 O     0.00167   -0.00159    0.01893
 47 O     0.00000   -0.00588    0.01618
 48 O    -0.00000    0.00327    0.76688
 49 Mo   -0.00000    0.00044   -3.08369
 50 Mo   -0.00000    0.00325    2.36431
 51 O     2.46577    0.00006   -0.42999
 52 O    -2.46577    0.00006   -0.42999
 53 O     0.00000   -0.00417    2.37185
 54 O    -0.00000    0.00608   -3.02394
 55 Mo   -0.00000    0.00170    0.38606
 56 Mo   -0.00000    0.00976   -0.59742
 57 O     2.60980    0.00367   -0.24377
 58 O    -2.60980    0.00367   -0.24377
 59 O     0.00000   -0.06181    2.31880
 60 O     0.00000   -0.01426    0.02232
 61 Mo    0.00000   -0.01428    0.00285
 62 Mo    0.00000   -0.02861    0.00068
 63 O     0.00653   -0.01652    0.00056
 64 O    -0.00653   -0.01652    0.00056
 65 O     0.00000   -0.00488   -0.03664
 66 O     0.00000   -0.00097    0.01656
 67 Mo   -0.00000    0.01010   -0.00714
 68 Mo    0.00000   -0.03085    0.05111
 69 O     0.00137    0.00073    0.01823
 70 O    -0.00137    0.00073    0.01823
 71 O     0.00000   -0.02536    0.00561
 72 N    -0.00000    0.31502    0.11023
 73 N     0.00000   -0.18279   -0.12208

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    1.317927   24.753810    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.486750   25.853487    ( 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  -3.37   +inf  -629.820014    3      1      
iter:   2  15:17:06  -3.90  -3.34  -629.841790    3      1      
iter:   3  15:19:31  -4.23  -2.77  -629.819491    3      1      
iter:   4  15:21:57  -4.69  -3.37  -629.814297    3      1      
iter:   5  15:24:23  -4.89  -4.16  -629.814591    3      1      
iter:   6  15:26:47  -4.95  -4.10  -629.814132    3      1      
iter:   7  15:29:12  -5.31  -4.42  -629.814363    2      1      
iter:   8  15:31:39  -5.65  -4.31  -629.813811    2      1      
iter:   9  15:34:07  -5.90  -4.31  -629.814031    2      1      
iter:  10  15:36:32  -6.35  -4.71  -629.814214    2      1      
iter:  11  15:38:55  -6.58  -4.53  -629.813924    2      1      
iter:  12  15:41:18  -6.82  -4.56  -629.813982    2      1      
iter:  13  15:43:42  -7.00  -4.83  -629.814093    2      1      
iter:  14  15:46:07  -7.36  -5.10  -629.813985    2      1      
iter:  15  15:48:33  -7.58  -4.80  -629.814071    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243453, -43.985085, 0.061028) |e|*Ang

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

Kinetic:       +211.973858
Potential:     -419.176376
External:        +0.000000
XC:            -434.408778
Entropy (-ST):   -1.303287
Local:          +12.448868
--------------------------
Free energy:   -630.465715
Extrapolated:  -629.814071

Fermi level: -4.80137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72070    0.06858
  0   316     -4.67329    0.04832
  0   317     -4.59479    0.02499
  0   318     -4.55431    0.01732

  1   315     -4.90435    0.32750
  1   316     -4.89550    0.31972
  1   317     -4.84726    0.27234
  1   318     -4.81371    0.23591



Forces in eV/Ang:
  0 O    -0.00000    0.00095    0.76941
  1 Mo    0.00000   -0.00736   -3.09243
  2 Mo    0.00000   -0.00036    2.37003
  3 O     2.47717    0.00118   -0.42884
  4 O    -2.47717    0.00118   -0.42884
  5 O    -0.00000    0.00396    2.37657
  6 O     0.00000   -0.00105   -3.05726
  7 Mo    0.00000   -0.19231    0.14722
  8 Mo   -0.00000    0.00066   -0.72640
  9 O     2.62645    0.02422   -0.21490
 10 O    -2.62645    0.02422   -0.21490
 11 O    -0.00000    0.00719    2.33847
 12 O    -0.00000    0.01413    0.01240
 13 Mo    0.00000   -0.00406    0.01434
 14 Mo   -0.00000    0.02163    0.00078
 15 O     0.00877    0.00134    0.01726
 16 O    -0.00877    0.00134    0.01726
 17 O    -0.00000    0.07415    0.01296
 18 O    -0.00000    0.00145    0.02432
 19 Mo    0.00000    0.00696    0.00816
 20 Mo    0.00000   -0.22325   -0.01971
 21 O    -0.04737    0.01617    0.02972
 22 O     0.04737    0.01617    0.02972
 23 O     0.00000   -0.03346    0.00081
 24 O     0.00000   -0.00280    0.76840
 25 Mo    0.00000    0.00049   -3.09318
 26 Mo    0.00000   -0.00318    2.36168
 27 O     2.47594   -0.00086   -0.42913
 28 O    -2.47594   -0.00086   -0.42913
 29 O    -0.00000    0.00948    2.36930
 30 O     0.00000   -0.00762   -3.02241
 31 Mo   -0.00000    0.20840    0.14705
 32 Mo    0.00000   -0.01296   -0.57982
 33 O     2.62622   -0.02087   -0.21655
 34 O    -2.62622   -0.02087   -0.21655
 35 O    -0.00000    0.06661    2.30571
 36 O     0.00000   -0.00279    0.02196
 37 Mo   -0.00000    0.01894   -0.01207
 38 Mo    0.00000   -0.00728    0.00235
 39 O    -0.00237   -0.00294    0.01393
 40 O     0.00237   -0.00294    0.01393
 41 O     0.00000   -0.00034   -0.00338
 42 O     0.00000   -0.00047   -0.00098
 43 Mo    0.00000   -0.02226   -0.01303
 44 Mo   -0.00000    0.00702    0.01194
 45 O    -0.00619   -0.00470    0.02765
 46 O     0.00619   -0.00470    0.02765
 47 O     0.00000   -0.00620    0.01709
 48 O    -0.00000    0.00327    0.76663
 49 Mo   -0.00000    0.00057   -3.08466
 50 Mo   -0.00000    0.00326    2.36317
 51 O     2.46525    0.00006   -0.43042
 52 O    -2.46525    0.00006   -0.43042
 53 O     0.00000   -0.00421    2.37160
 54 O    -0.00000    0.00602   -3.02485
 55 Mo   -0.00000    0.00172    0.38568
 56 Mo   -0.00000    0.00984   -0.59818
 57 O     2.61005    0.00375   -0.24391
 58 O    -2.61005    0.00375   -0.24391
 59 O     0.00000   -0.06183    2.31893
 60 O     0.00000   -0.01339    0.02343
 61 Mo    0.00000   -0.01426    0.00352
 62 Mo    0.00000   -0.02838    0.00090
 63 O     0.00683   -0.01652    0.00068
 64 O    -0.00683   -0.01652    0.00068
 65 O     0.00000   -0.00604   -0.03781
 66 O     0.00000   -0.00091    0.01734
 67 Mo   -0.00000    0.00992   -0.00848
 68 Mo    0.00000   -0.03322    0.04741
 69 O     0.00166    0.00055    0.01900
 70 O    -0.00166    0.00055    0.01900
 71 O     0.00000   -0.02505    0.00649
 72 N    -0.00000    0.41637   -0.02971
 73 N     0.00000   -0.16407   -0.00225

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    1.304107   24.753884    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.484795   25.851889    ( 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  16:05:14  -3.38   +inf  -629.811472    3      1      
iter:   2  16:07:40  -3.99  -3.49  -629.830108    3      1      
iter:   3  16:10:07  -4.35  -2.83  -629.809111    3      1      
iter:   4  16:12:32  -4.73  -3.75  -629.808388    3      1      
iter:   5  16:14:55  -4.92  -4.17  -629.808388    2      1      
iter:   6  16:17:19  -4.97  -4.37  -629.808172    2      1      
iter:   7  16:19:43  -5.38  -4.57  -629.808368    2      1      
iter:   8  16:22:10  -5.75  -4.62  -629.807879    2      1      
iter:   9  16:24:36  -6.05  -4.24  -629.808278    2      1      
iter:  10  16:27:00  -6.48  -4.83  -629.808266    2      1      
iter:  11  16:29:23  -6.85  -4.74  -629.808253    2      1      
iter:  12  16:31:38  -7.31  -4.94  -629.808182    2      1      
iter:  13  16:33:51  -7.23  -4.92  -629.808325    2      1      
iter:  14  16:36:06  -7.46  -4.95  -629.808196    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243418, -43.998163, 0.062205) |e|*Ang

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

Kinetic:       +211.977798
Potential:     -419.179306
External:        +0.000000
XC:            -434.404820
Entropy (-ST):   -1.303457
Local:          +12.449860
--------------------------
Free energy:   -630.459925
Extrapolated:  -629.808196

Fermi level: -4.80003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71930    0.06855
  0   316     -4.67207    0.04836
  0   317     -4.59349    0.02500
  0   318     -4.55293    0.01731

  1   315     -4.90304    0.32753
  1   316     -4.89400    0.31957
  1   317     -4.84590    0.27231
  1   318     -4.81247    0.23603



Forces in eV/Ang:
  0 O    -0.00000    0.00098    0.76938
  1 Mo    0.00000   -0.00739   -3.09180
  2 Mo    0.00000   -0.00039    2.37075
  3 O     2.47770    0.00118   -0.42863
  4 O    -2.47770    0.00118   -0.42863
  5 O    -0.00000    0.00404    2.37705
  6 O     0.00000   -0.00103   -3.05663
  7 Mo    0.00000   -0.19223    0.14775
  8 Mo   -0.00000    0.00062   -0.72592
  9 O     2.62649    0.02422   -0.21444
 10 O    -2.62649    0.02422   -0.21444
 11 O    -0.00000    0.00720    2.33849
 12 O    -0.00000    0.01390    0.01252
 13 Mo    0.00000   -0.00423    0.01612
 14 Mo   -0.00000    0.02134    0.00100
 15 O     0.00857    0.00123    0.01758
 16 O    -0.00857    0.00123    0.01758
 17 O    -0.00000    0.08467    0.01558
 18 O    -0.00000    0.00142    0.02437
 19 Mo   -0.00000    0.00811    0.00764
 20 Mo    0.00000   -0.26447   -0.03529
 21 O    -0.04806    0.01539    0.02587
 22 O     0.04806    0.01539    0.02587
 23 O     0.00000   -0.03437    0.00044
 24 O     0.00000   -0.00278    0.76846
 25 Mo    0.00000    0.00043   -3.09253
 26 Mo    0.00000   -0.00314    2.36240
 27 O     2.47647   -0.00086   -0.42893
 28 O    -2.47647   -0.00086   -0.42893
 29 O    -0.00000    0.00945    2.36954
 30 O     0.00000   -0.00768   -3.02174
 31 Mo   -0.00000    0.20841    0.14756
 32 Mo    0.00000   -0.01297   -0.57890
 33 O     2.62616   -0.02092   -0.21624
 34 O    -2.62616   -0.02092   -0.21624
 35 O    -0.00000    0.06659    2.30573
 36 O     0.00000   -0.00242    0.02152
 37 Mo   -0.00000    0.02084   -0.01440
 38 Mo    0.00000   -0.00712    0.00250
 39 O    -0.00227   -0.00291    0.01471
 40 O     0.00227   -0.00291    0.01471
 41 O     0.00000   -0.00230   -0.00140
 42 O     0.00000   -0.00064   -0.00071
 43 Mo    0.00000   -0.02194   -0.01453
 44 Mo   -0.00000    0.00923    0.00848
 45 O    -0.00795   -0.00600    0.02958
 46 O     0.00795   -0.00600    0.02958
 47 O     0.00000   -0.00539    0.01626
 48 O    -0.00000    0.00323    0.76656
 49 Mo   -0.00000    0.00071   -3.08407
 50 Mo   -0.00000    0.00326    2.36386
 51 O     2.46577    0.00006   -0.43022
 52 O    -2.46577    0.00006   -0.43022
 53 O     0.00000   -0.00430    2.37210
 54 O    -0.00000    0.00601   -3.02426
 55 Mo   -0.00000    0.00168    0.38622
 56 Mo   -0.00000    0.00998   -0.59819
 57 O     2.61005    0.00379   -0.24347
 58 O    -2.61005    0.00379   -0.24347
 59 O     0.00000   -0.06180    2.31914
 60 O     0.00000   -0.01245    0.02439
 61 Mo    0.00000   -0.01402    0.00402
 62 Mo    0.00000   -0.02828    0.00130
 63 O     0.00675   -0.01648    0.00119
 64 O    -0.00675   -0.01648    0.00119
 65 O     0.00000   -0.00730   -0.03954
 66 O     0.00000   -0.00108    0.01713
 67 Mo   -0.00000    0.00853   -0.00963
 68 Mo    0.00000   -0.03194    0.04529
 69 O     0.00168    0.00066    0.01896
 70 O    -0.00168    0.00066    0.01896
 71 O     0.00000   -0.02450    0.00617
 72 N    -0.00000    0.47992    0.00146
 73 N     0.00000   -0.20620   -0.00837

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    1.291074   24.753924    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.482347   25.850284    ( 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  16:53:14  -3.42   +inf  -629.819123    3      1      
iter:   2  16:55:29  -3.55  -3.09  -630.058256    3      1      
iter:   3  16:57:42  -3.86  -2.37  -629.803237    3      1      
iter:   4  16:59:48  -4.44  -3.82  -629.803247    3      1      
iter:   5  17:01:56  -4.87  -4.02  -629.802492    2      1      
iter:   6  17:04:04  -4.97  -4.27  -629.802323    3      1      
iter:   7  17:06:11  -5.15  -4.31  -629.802594    2      1      
iter:   8  17:08:18  -5.58  -4.60  -629.802491    2      1      
iter:   9  17:10:26  -5.89  -4.62  -629.802894    2      1      
iter:  10  17:12:34  -6.29  -4.39  -629.802506    2      1      
iter:  11  17:14:41  -6.64  -4.77  -629.802645    2      1      
iter:  12  17:16:48  -7.00  -4.66  -629.802513    2      1      
iter:  13  17:19:00  -7.21  -4.85  -629.802526    2      1      
iter:  14  17:21:09  -7.31  -5.10  -629.802552    2      1      
iter:  15  17:23:17  -7.71  -5.25  -629.802472    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243411, -44.011061, 0.063008) |e|*Ang

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

Kinetic:       +211.969980
Potential:     -419.169772
External:        +0.000000
XC:            -434.401071
Entropy (-ST):   -1.303576
Local:          +12.450178
--------------------------
Free energy:   -630.454260
Extrapolated:  -629.802472

Fermi level: -4.79907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71823    0.06850
  0   316     -4.67124    0.04841
  0   317     -4.59257    0.02501
  0   318     -4.55181    0.01729

  1   315     -4.90207    0.32752
  1   316     -4.89285    0.31941
  1   317     -4.84494    0.27231
  1   318     -4.81158    0.23611



Forces in eV/Ang:
  0 O    -0.00000    0.00100    0.76909
  1 Mo    0.00000   -0.00740   -3.09088
  2 Mo    0.00000   -0.00041    2.37138
  3 O     2.47820    0.00116   -0.42821
  4 O    -2.47820    0.00116   -0.42821
  5 O    -0.00000    0.00408    2.37722
  6 O     0.00000   -0.00106   -3.05603
  7 Mo    0.00000   -0.19220    0.14836
  8 Mo   -0.00000    0.00059   -0.72523
  9 O     2.62642    0.02414   -0.21395
 10 O    -2.62642    0.02414   -0.21395
 11 O    -0.00000    0.00721    2.33818
 12 O    -0.00000    0.01378    0.01280
 13 Mo    0.00000   -0.00380    0.01777
 14 Mo   -0.00000    0.02120    0.00123
 15 O     0.00844    0.00123    0.01758
 16 O    -0.00844    0.00123    0.01758
 17 O    -0.00000    0.09420    0.01605
 18 O    -0.00000    0.00123    0.02409
 19 Mo   -0.00000    0.00846    0.00700
 20 Mo    0.00000   -0.29957   -0.04559
 21 O    -0.04787    0.01495    0.02225
 22 O     0.04787    0.01495    0.02225
 23 O     0.00000   -0.03399    0.00101
 24 O     0.00000   -0.00279    0.76825
 25 Mo    0.00000    0.00036   -3.09161
 26 Mo    0.00000   -0.00312    2.36301
 27 O     2.47694   -0.00084   -0.42852
 28 O    -2.47694   -0.00084   -0.42852
 29 O    -0.00000    0.00942    2.36956
 30 O     0.00000   -0.00772   -3.02119
 31 Mo   -0.00000    0.20841    0.14821
 32 Mo    0.00000   -0.01300   -0.57786
 33 O     2.62603   -0.02092   -0.21584
 34 O    -2.62603   -0.02092   -0.21584
 35 O    -0.00000    0.06655    2.30539
 36 O     0.00000   -0.00224    0.02099
 37 Mo   -0.00000    0.02229   -0.01700
 38 Mo    0.00000   -0.00703    0.00270
 39 O    -0.00220   -0.00291    0.01499
 40 O     0.00220   -0.00291    0.01499
 41 O     0.00000   -0.00383   -0.00124
 42 O     0.00000   -0.00077   -0.00047
 43 Mo    0.00000   -0.02138   -0.01457
 44 Mo   -0.00000    0.01016    0.01024
 45 O    -0.01080   -0.00793    0.03489
 46 O     0.01080   -0.00793    0.03489
 47 O     0.00000   -0.00531    0.01631
 48 O    -0.00000    0.00324    0.76625
 49 Mo   -0.00000    0.00083   -3.08315
 50 Mo   -0.00000    0.00327    2.36448
 51 O     2.46624    0.00006   -0.42981
 52 O    -2.46624    0.00006   -0.42981
 53 O     0.00000   -0.00437    2.37243
 54 O    -0.00000    0.00601   -3.02371
 55 Mo   -0.00000    0.00169    0.38684
 56 Mo   -0.00000    0.01009   -0.59810
 57 O     2.60986    0.00387   -0.24304
 58 O    -2.60986    0.00387   -0.24304
 59 O     0.00000   -0.06177    2.31890
 60 O     0.00000   -0.01152    0.02493
 61 Mo    0.00000   -0.01404    0.00459
 62 Mo    0.00000   -0.02823    0.00165
 63 O     0.00648   -0.01651    0.00119
 64 O    -0.00648   -0.01651    0.00119
 65 O     0.00000   -0.00848   -0.04084
 66 O     0.00000   -0.00116    0.01723
 67 Mo   -0.00000    0.00799   -0.01059
 68 Mo    0.00000   -0.03229    0.04361
 69 O     0.00191    0.00066    0.01920
 70 O    -0.00191    0.00066    0.01920
 71 O     0.00000   -0.02450    0.00657
 72 N    -0.00000    0.44277    0.02900
 73 N     0.00000   -0.24033   -0.00650

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    1.278751   24.753984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.479275   25.848706    ( 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  17:41:35  -3.46   +inf  -629.826387    3      1      
iter:   2  17:43:57  -3.33  -2.95  -630.291825    3      1      
iter:   3  17:46:21  -3.64  -2.23  -629.799143    3      1      
iter:   4  17:48:46  -4.40  -3.71  -629.797818    3      1      
iter:   5  17:51:14  -4.75  -4.01  -629.797725    3      1      
iter:   6  17:53:40  -5.03  -4.13  -629.796866    2      1      
iter:   7  17:56:05  -5.11  -4.14  -629.797476    2      1      
iter:   8  17:58:30  -5.56  -4.35  -629.796952    2      1      
iter:   9  18:00:54  -5.84  -4.29  -629.797386    2      1      
iter:  10  18:03:19  -6.11  -4.68  -629.797431    2      1      
iter:  11  18:05:44  -6.47  -4.62  -629.797193    2      1      
iter:  12  18:08:08  -6.81  -4.54  -629.797279    2      1      
iter:  13  18:10:35  -7.11  -4.94  -629.797246    2      1      
iter:  14  18:13:01  -7.19  -5.00  -629.797356    2      1      
iter:  15  18:15:26  -7.48  -4.94  -629.797199    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243392, -44.024594, 0.064341) |e|*Ang

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

Kinetic:       +211.989585
Potential:     -419.181873
External:        +0.000000
XC:            -434.402443
Entropy (-ST):   -1.303642
Local:          +12.449353
--------------------------
Free energy:   -630.449020
Extrapolated:  -629.797199

Fermi level: -4.79769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71681    0.06848
  0   316     -4.66988    0.04842
  0   317     -4.59119    0.02501
  0   318     -4.55035    0.01728

  1   315     -4.90066    0.32750
  1   316     -4.89136    0.31931
  1   317     -4.84358    0.27234
  1   318     -4.81017    0.23607



Forces in eV/Ang:
  0 O    -0.00000    0.00102    0.76914
  1 Mo    0.00000   -0.00741   -3.09048
  2 Mo    0.00000   -0.00043    2.37166
  3 O     2.47826    0.00117   -0.42810
  4 O    -2.47826    0.00117   -0.42810
  5 O    -0.00000    0.00411    2.37764
  6 O     0.00000   -0.00107   -3.05580
  7 Mo    0.00000   -0.19213    0.14823
  8 Mo   -0.00000    0.00057   -0.72551
  9 O     2.62634    0.02411   -0.21400
 10 O    -2.62634    0.02411   -0.21400
 11 O    -0.00000    0.00723    2.33794
 12 O    -0.00000    0.01359    0.01296
 13 Mo    0.00000   -0.00363    0.01880
 14 Mo   -0.00000    0.02101    0.00098
 15 O     0.00818    0.00118    0.01707
 16 O    -0.00818    0.00118    0.01707
 17 O    -0.00000    0.10271    0.01722
 18 O    -0.00000    0.00107    0.02431
 19 Mo   -0.00000    0.00908    0.00526
 20 Mo    0.00000   -0.32980   -0.05739
 21 O    -0.04729    0.01448    0.01809
 22 O     0.04729    0.01448    0.01809
 23 O     0.00000   -0.03369    0.00146
 24 O     0.00000   -0.00279    0.76837
 25 Mo    0.00000    0.00029   -3.09121
 26 Mo    0.00000   -0.00312    2.36328
 27 O     2.47698   -0.00085   -0.42843
 28 O    -2.47698   -0.00085   -0.42843
 29 O    -0.00000    0.00939    2.36978
 30 O     0.00000   -0.00773   -3.02098
 31 Mo   -0.00000    0.20840    0.14808
 32 Mo    0.00000   -0.01306   -0.57782
 33 O     2.62589   -0.02098   -0.21598
 34 O    -2.62589   -0.02098   -0.21598
 35 O    -0.00000    0.06651    2.30516
 36 O     0.00000   -0.00201    0.02053
 37 Mo   -0.00000    0.02383   -0.01976
 38 Mo    0.00000   -0.00696    0.00229
 39 O    -0.00227   -0.00289    0.01480
 40 O     0.00227   -0.00289    0.01480
 41 O     0.00000   -0.00539   -0.00070
 42 O     0.00000   -0.00119   -0.00043
 43 Mo    0.00000   -0.02131   -0.01553
 44 Mo   -0.00000    0.01060    0.01176
 45 O    -0.01338   -0.01003    0.03911
 46 O     0.01338   -0.01003    0.03911
 47 O     0.00000   -0.00574    0.01643
 48 O    -0.00000    0.00322    0.76629
 49 Mo   -0.00000    0.00095   -3.08276
 50 Mo   -0.00000    0.00329    2.36476
 51 O     2.46632    0.00006   -0.42970
 52 O    -2.46632    0.00006   -0.42970
 53 O     0.00000   -0.00442    2.37291
 54 O    -0.00000    0.00598   -3.02353
 55 Mo   -0.00000    0.00167    0.38677
 56 Mo   -0.00000    0.01024   -0.59888
 57 O     2.60971    0.00393   -0.24312
 58 O    -2.60971    0.00393   -0.24312
 59 O     0.00000   -0.06175    2.31879
 60 O     0.00000   -0.01070    0.02554
 61 Mo    0.00000   -0.01397    0.00481
 62 Mo    0.00000   -0.02814    0.00138
 63 O     0.00621   -0.01651    0.00071
 64 O    -0.00621   -0.01651    0.00071
 65 O     0.00000   -0.00953   -0.04187
 66 O     0.00000   -0.00099    0.01724
 67 Mo   -0.00000    0.00770   -0.01234
 68 Mo    0.00000   -0.03338    0.03982
 69 O     0.00197    0.00061    0.01907
 70 O    -0.00197    0.00061    0.01907
 71 O     0.00000   -0.02354    0.00719
 72 N    -0.00000    0.52684    0.01490
 73 N     0.00000   -0.24882   -0.00286

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    1.268922   24.753051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.474587   25.846487    ( 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  18:29:48  -3.58   +inf  -629.816122    3      1      
iter:   2  18:32:15  -3.50  -3.00  -630.097905    2      1      
iter:   3  18:34:42  -3.75  -2.32  -629.799355    3      1      
iter:   4  18:37:06  -4.47  -3.33  -629.793624    3      1      
iter:   5  18:39:32  -5.00  -4.08  -629.793355    3      1      
iter:   6  18:41:56  -5.13  -4.35  -629.792948    3      1      
iter:   7  18:44:21  -5.37  -4.26  -629.793418    2      1      
iter:   8  18:46:47  -5.86  -4.29  -629.792783    2      1      
iter:   9  18:49:12  -6.07  -4.21  -629.793183    2      1      
iter:  10  18:51:37  -6.22  -4.76  -629.793414    2      1      
iter:  11  18:54:03  -6.47  -4.34  -629.793050    2      1      
iter:  12  18:56:30  -6.98  -4.69  -629.793038    2      1      
iter:  13  18:58:55  -7.10  -4.82  -629.793091    2      1      
iter:  14  19:01:20  -7.28  -5.12  -629.793083    2      1      
iter:  15  19:03:45  -7.48  -5.09  -629.793244    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243379, -44.036280, 0.065854) |e|*Ang

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

Kinetic:       +212.075455
Potential:     -419.247813
External:        +0.000000
XC:            -434.417990
Entropy (-ST):   -1.303241
Local:          +12.448725
--------------------------
Free energy:   -630.444864
Extrapolated:  -629.793244

Fermi level: -4.79706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71668    0.06871
  0   316     -4.66849    0.04813
  0   317     -4.59044    0.02498
  0   318     -4.54996    0.01731

  1   315     -4.89981    0.32730
  1   316     -4.89123    0.31975
  1   317     -4.84317    0.27256
  1   318     -4.80891    0.23537



Forces in eV/Ang:
  0 O    -0.00000    0.00104    0.76983
  1 Mo    0.00000   -0.00741   -3.09266
  2 Mo    0.00000   -0.00044    2.36917
  3 O     2.47628    0.00118   -0.42907
  4 O    -2.47628    0.00118   -0.42907
  5 O    -0.00000    0.00414    2.37619
  6 O     0.00000   -0.00108   -3.05805
  7 Mo    0.00000   -0.19217    0.14616
  8 Mo   -0.00000    0.00056   -0.72745
  9 O     2.62658    0.02405   -0.21497
 10 O    -2.62658    0.02405   -0.21497
 11 O    -0.00000    0.00724    2.33843
 12 O    -0.00000    0.01352    0.01316
 13 Mo    0.00000   -0.00346    0.01961
 14 Mo   -0.00000    0.02086    0.00042
 15 O     0.00873    0.00127    0.01685
 16 O    -0.00873    0.00127    0.01685
 17 O    -0.00000    0.10905    0.01633
 18 O     0.00000    0.00087    0.02458
 19 Mo   -0.00000    0.00858    0.00515
 20 Mo    0.00000   -0.35201   -0.06631
 21 O    -0.04593    0.01416    0.01426
 22 O     0.04593    0.01416    0.01426
 23 O     0.00000   -0.03320    0.00280
 24 O     0.00000   -0.00280    0.76910
 25 Mo    0.00000    0.00024   -3.09341
 26 Mo    0.00000   -0.00312    2.36084
 27 O     2.47499   -0.00086   -0.42940
 28 O    -2.47499   -0.00086   -0.42940
 29 O    -0.00000    0.00936    2.36824
 30 O     0.00000   -0.00762   -3.02326
 31 Mo   -0.00000    0.20846    0.14601
 32 Mo    0.00000   -0.01300   -0.57936
 33 O     2.62609   -0.02098   -0.21702
 34 O    -2.62609   -0.02098   -0.21702
 35 O    -0.00000    0.06657    2.30538
 36 O     0.00000   -0.00186    0.02065
 37 Mo   -0.00000    0.02505   -0.02198
 38 Mo    0.00000   -0.00686    0.00085
 39 O    -0.00161   -0.00302    0.01477
 40 O     0.00161   -0.00302    0.01477
 41 O     0.00000   -0.00643   -0.00133
 42 O     0.00000   -0.00105    0.00064
 43 Mo    0.00000   -0.02043   -0.01444
 44 Mo   -0.00000    0.01087    0.01594
 45 O    -0.01538   -0.01162    0.04287
 46 O     0.01538   -0.01162    0.04287
 47 O     0.00000   -0.00585    0.01679
 48 O    -0.00000    0.00323    0.76696
 49 Mo   -0.00000    0.00103   -3.08491
 50 Mo   -0.00000    0.00330    2.36232
 51 O     2.46433    0.00006   -0.43067
 52 O    -2.46433    0.00006   -0.43067
 53 O     0.00000   -0.00444    2.37158
 54 O    -0.00000    0.00584   -3.02581
 55 Mo   -0.00000    0.00167    0.38470
 56 Mo   -0.00000    0.01023   -0.60102
 57 O     2.60987    0.00398   -0.24409
 58 O    -2.60987    0.00398   -0.24409
 59 O     0.00000   -0.06180    2.31904
 60 O     0.00000   -0.01014    0.02643
 61 Mo    0.00000   -0.01389    0.00467
 62 Mo    0.00000   -0.02815    0.00022
 63 O     0.00720   -0.01653    0.00100
 64 O    -0.00720   -0.01653    0.00100
 65 O     0.00000   -0.01031   -0.04321
 66 O     0.00000   -0.00123    0.01824
 67 Mo   -0.00000    0.00746   -0.01258
 68 Mo    0.00000   -0.03452    0.03933
 69 O     0.00291    0.00049    0.01862
 70 O    -0.00291    0.00049    0.01862
 71 O     0.00000   -0.02331    0.00780
 72 N    -0.00000    0.56939    0.03282
 73 N     0.00000   -0.25125    0.05523

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    1.267764   24.750117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.463917   25.843918    ( 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  19:21:47  -3.48   +inf  -629.853757    3      1      
iter:   2  19:24:11  -2.78  -2.66  -631.840452    3      1      
iter:   3  19:26:37  -3.11  -1.95  -629.803262    3      1      
iter:   4  19:29:01  -3.77  -3.18  -629.795915    3      1      
iter:   5  19:31:25  -4.28  -3.77  -629.795643    3      1      
iter:   6  19:33:50  -4.51  -3.94  -629.794933    3      1      
iter:   7  19:36:16  -4.82  -4.21  -629.795352    3      1      
iter:   8  19:38:35  -5.05  -4.11  -629.794245    2      1      
iter:   9  19:40:49  -5.54  -3.98  -629.795359    3      1      
iter:  10  19:43:03  -5.80  -4.15  -629.795219    2      1      
iter:  11  19:45:17  -6.01  -4.33  -629.794992    2      1      
iter:  12  19:47:31  -6.17  -4.45  -629.794763    2      1      
iter:  13  19:49:46  -6.49  -4.58  -629.794744    2      1      
iter:  14  19:52:01  -6.56  -4.79  -629.794638    2      1      
iter:  15  19:54:16  -6.89  -4.66  -629.795022    2      1      
iter:  16  19:56:30  -7.22  -4.55  -629.794847    2      1      
iter:  17  19:58:44  -7.38  -5.03  -629.794800    2      1      
iter:  18  20:00:56  -7.66  -5.18  -629.794820    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243422, -44.042069, 0.065805) |e|*Ang

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

Kinetic:       +212.304114
Potential:     -419.426049
External:        +0.000000
XC:            -434.469442
Entropy (-ST):   -1.303444
Local:          +12.448279
--------------------------
Free energy:   -630.446542
Extrapolated:  -629.794820

Fermi level: -4.79683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71616    0.06857
  0   316     -4.66871    0.04830
  0   317     -4.59029    0.02500
  0   318     -4.54952    0.01728

  1   315     -4.89964    0.32735
  1   316     -4.89078    0.31955
  1   317     -4.84288    0.27250
  1   318     -4.80904    0.23576



Forces in eV/Ang:
  0 O    -0.00000    0.00104    0.76922
  1 Mo    0.00000   -0.00740   -3.09188
  2 Mo    0.00000   -0.00044    2.37070
  3 O     2.47704    0.00118   -0.42866
  4 O    -2.47704    0.00118   -0.42866
  5 O    -0.00000    0.00413    2.37668
  6 O     0.00000   -0.00108   -3.05660
  7 Mo    0.00000   -0.19219    0.14684
  8 Mo   -0.00000    0.00058   -0.72728
  9 O     2.62640    0.02410   -0.21495
 10 O    -2.62640    0.02410   -0.21495
 11 O    -0.00000    0.00724    2.33833
 12 O    -0.00000    0.01362    0.01276
 13 Mo    0.00000   -0.00215    0.01934
 14 Mo   -0.00000    0.02082   -0.00033
 15 O     0.00847    0.00122    0.01633
 16 O    -0.00847    0.00122    0.01633
 17 O    -0.00000    0.10708    0.01052
 18 O     0.00000    0.00078    0.02377
 19 Mo   -0.00000    0.00839    0.00529
 20 Mo    0.00000   -0.34545   -0.06607
 21 O    -0.04429    0.01296    0.01483
 22 O     0.04429    0.01296    0.01483
 23 O     0.00000   -0.03273    0.00418
 24 O     0.00000   -0.00280    0.76849
 25 Mo    0.00000    0.00023   -3.09261
 26 Mo    0.00000   -0.00312    2.36237
 27 O     2.47575   -0.00086   -0.42899
 28 O    -2.47575   -0.00086   -0.42899
 29 O    -0.00000    0.00937    2.36880
 30 O     0.00000   -0.00769   -3.02175
 31 Mo   -0.00000    0.20848    0.14668
 32 Mo    0.00000   -0.01300   -0.57923
 33 O     2.62593   -0.02101   -0.21698
 34 O    -2.62593   -0.02101   -0.21698
 35 O    -0.00000    0.06656    2.30522
 36 O     0.00000   -0.00174    0.02019
 37 Mo   -0.00000    0.02366   -0.02165
 38 Mo    0.00000   -0.00690    0.00065
 39 O    -0.00189   -0.00296    0.01415
 40 O     0.00189   -0.00296    0.01415
 41 O     0.00000   -0.00591   -0.00165
 42 O     0.00000   -0.00060    0.00017
 43 Mo    0.00000   -0.02049   -0.01339
 44 Mo   -0.00000    0.01123    0.01603
 45 O    -0.01472   -0.01038    0.04328
 46 O     0.01472   -0.01038    0.04328
 47 O     0.00000   -0.00573    0.01753
 48 O    -0.00000    0.00323    0.76636
 49 Mo   -0.00000    0.00102   -3.08416
 50 Mo   -0.00000    0.00330    2.36386
 51 O     2.46509    0.00006   -0.43027
 52 O    -2.46509    0.00006   -0.43027
 53 O     0.00000   -0.00445    2.37206
 54 O    -0.00000    0.00592   -3.02431
 55 Mo   -0.00000    0.00166    0.38527
 56 Mo   -0.00000    0.01021   -0.60080
 57 O     2.60977    0.00396   -0.24410
 58 O    -2.60977    0.00396   -0.24410
 59 O     0.00000   -0.06178    2.31883
 60 O     0.00000   -0.01052    0.02584
 61 Mo    0.00000   -0.01384    0.00412
 62 Mo    0.00000   -0.02803    0.00020
 63 O     0.00710   -0.01652    0.00038
 64 O    -0.00710   -0.01652    0.00038
 65 O     0.00000   -0.01055   -0.04304
 66 O     0.00000   -0.00160    0.01766
 67 Mo   -0.00000    0.00753   -0.01153
 68 Mo    0.00000   -0.03433    0.03951
 69 O     0.00263    0.00033    0.01923
 70 O    -0.00263    0.00033    0.01923
 71 O     0.00000   -0.02383    0.00882
 72 N    -0.00000    0.54724   -0.15367
 73 N     0.00000   -0.19658    0.21323

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    1.268764   24.745803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.451683   25.841448    ( 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  20:12:02  -3.35   +inf  -629.803987    3      1      
iter:   2  20:14:16  -3.55  -3.10  -630.045820    3      1      
iter:   3  20:16:23  -3.86  -2.43  -629.798206    3      1      
iter:   4  20:18:30  -4.33  -3.41  -629.798506    3      1      
iter:   5  20:20:37  -4.76  -4.04  -629.798477    3      1      
iter:   6  20:22:44  -4.88  -4.33  -629.798643    3      1      
iter:   7  20:24:52  -5.33  -4.19  -629.798630    2      1      
iter:   8  20:27:06  -5.52  -4.31  -629.798170    2      1      
iter:   9  20:29:32  -5.92  -4.45  -629.798901    2      1      
iter:  10  20:31:58  -6.02  -4.20  -629.798203    2      1      
iter:  11  20:34:27  -6.45  -4.50  -629.798286    2      1      
iter:  12  20:36:54  -6.60  -4.77  -629.798258    2      1      
iter:  13  20:39:19  -6.84  -4.73  -629.798390    2      1      
iter:  14  20:41:43  -7.29  -5.02  -629.798374    2      1      
iter:  15  20:44:09  -7.51  -5.27  -629.798462    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243412, -44.044147, 0.063454) |e|*Ang

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

Kinetic:       +212.432861
Potential:     -419.531505
External:        +0.000000
XC:            -434.496046
Entropy (-ST):   -1.303293
Local:          +12.447875
--------------------------
Free energy:   -630.450108
Extrapolated:  -629.798462

Fermi level: -4.79941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71893    0.06867
  0   316     -4.67098    0.04818
  0   317     -4.59277    0.02498
  0   318     -4.55233    0.01732

  1   315     -4.90221    0.32735
  1   316     -4.89362    0.31979
  1   317     -4.84545    0.27250
  1   318     -4.81144    0.23557



Forces in eV/Ang:
  0 O    -0.00000    0.00103    0.76967
  1 Mo    0.00000   -0.00738   -3.09296
  2 Mo    0.00000   -0.00044    2.36934
  3 O     2.47657    0.00117   -0.42904
  4 O    -2.47657    0.00117   -0.42904
  5 O    -0.00000    0.00411    2.37607
  6 O     0.00000   -0.00109   -3.05754
  7 Mo    0.00000   -0.19225    0.14644
  8 Mo   -0.00000    0.00060   -0.72721
  9 O     2.62644    0.02404   -0.21500
 10 O    -2.62644    0.02404   -0.21500
 11 O    -0.00000    0.00725    2.33848
 12 O    -0.00000    0.01371    0.01250
 13 Mo    0.00000   -0.00061    0.02038
 14 Mo   -0.00000    0.02087    0.00017
 15 O     0.00863    0.00106    0.01628
 16 O    -0.00863    0.00106    0.01628
 17 O    -0.00000    0.10328    0.00197
 18 O     0.00000    0.00079    0.02453
 19 Mo    0.00000    0.00790    0.00569
 20 Mo    0.00000   -0.33330   -0.05826
 21 O    -0.04084    0.01081    0.01297
 22 O     0.04084    0.01081    0.01297
 23 O     0.00000   -0.03260    0.00263
 24 O     0.00000   -0.00281    0.76894
 25 Mo    0.00000    0.00024   -3.09370
 26 Mo    0.00000   -0.00311    2.36102
 27 O     2.47529   -0.00085   -0.42937
 28 O    -2.47529   -0.00085   -0.42937
 29 O    -0.00000    0.00939    2.36836
 30 O     0.00000   -0.00762   -3.02268
 31 Mo   -0.00000    0.20852    0.14628
 32 Mo    0.00000   -0.01290   -0.57928
 33 O     2.62601   -0.02093   -0.21698
 34 O    -2.62601   -0.02093   -0.21698
 35 O    -0.00000    0.06662    2.30560
 36 O     0.00000   -0.00153    0.02014
 37 Mo   -0.00000    0.02190   -0.01939
 38 Mo    0.00000   -0.00698    0.00071
 39 O    -0.00180   -0.00278    0.01398
 40 O     0.00180   -0.00278    0.01398
 41 O     0.00000   -0.00532   -0.00122
 42 O     0.00000   -0.00070    0.00018
 43 Mo    0.00000   -0.02059   -0.01247
 44 Mo   -0.00000    0.01076    0.01657
 45 O    -0.01219   -0.00803    0.03995
 46 O     0.01219   -0.00803    0.03995
 47 O     0.00000   -0.00566    0.01675
 48 O    -0.00000    0.00325    0.76684
 49 Mo   -0.00000    0.00097   -3.08519
 50 Mo   -0.00000    0.00328    2.36252
 51 O     2.46461    0.00006   -0.43064
 52 O    -2.46461    0.00006   -0.43064
 53 O     0.00000   -0.00443    2.37153
 54 O    -0.00000    0.00588   -3.02523
 55 Mo   -0.00000    0.00166    0.38490
 56 Mo   -0.00000    0.01007   -0.60054
 57 O     2.60981    0.00394   -0.24411
 58 O    -2.60981    0.00394   -0.24411
 59 O     0.00000   -0.06183    2.31912
 60 O     0.00000   -0.01121    0.02541
 61 Mo    0.00000   -0.01387    0.00407
 62 Mo    0.00000   -0.02799    0.00039
 63 O     0.00719   -0.01656    0.00052
 64 O    -0.00719   -0.01656    0.00052
 65 O     0.00000   -0.01034   -0.04196
 66 O     0.00000   -0.00144    0.01755
 67 Mo   -0.00000    0.00784   -0.01015
 68 Mo    0.00000   -0.03336    0.04077
 69 O     0.00257    0.00021    0.01881
 70 O    -0.00257    0.00021    0.01881
 71 O     0.00000   -0.02398    0.00815
 72 N    -0.00000    0.51259   -0.23544
 73 N     0.00000   -0.19910    0.24667

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    1.272368   24.740456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.437913   25.839101    ( 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  -3.18   +inf  -629.820456    3      1      
iter:   2  21:02:38  -3.11  -2.87  -630.609207    3      1      
iter:   3  21:05:02  -3.43  -2.17  -629.806063    3      1      
iter:   4  21:07:26  -4.05  -3.42  -629.804094    3      1      
iter:   5  21:09:51  -4.42  -4.07  -629.803636    2      1      
iter:   6  21:12:17  -4.59  -4.23  -629.803284    3      1      
iter:   7  21:14:43  -4.99  -4.15  -629.803935    2      1      
iter:   8  21:17:08  -5.28  -4.25  -629.803071    2      1      
iter:   9  21:19:31  -5.76  -4.07  -629.804155    2      1      
iter:  10  21:21:55  -5.93  -4.15  -629.803756    2      1      
iter:  11  21:24:21  -6.13  -4.62  -629.803672    2      1      
iter:  12  21:26:47  -6.43  -4.75  -629.803587    2      1      
iter:  13  21:29:12  -6.81  -4.67  -629.803580    2      1      
iter:  14  21:31:36  -7.05  -4.83  -629.803926    2      1      
iter:  15  21:33:57  -7.17  -4.49  -629.803598    2      1      
iter:  16  21:36:18  -7.45  -4.94  -629.803763    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243416, -44.043242, 0.059707) |e|*Ang

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

Kinetic:       +212.454105
Potential:     -419.549830
External:        +0.000000
XC:            -434.503075
Entropy (-ST):   -1.303373
Local:          +12.446723
--------------------------
Free energy:   -630.455449
Extrapolated:  -629.803763

Fermi level: -4.80299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72240    0.06862
  0   316     -4.67456    0.04818
  0   317     -4.59626    0.02496
  0   318     -4.55566    0.01728

  1   315     -4.90568    0.32725
  1   316     -4.89730    0.31988
  1   317     -4.84897    0.27243
  1   318     -4.81511    0.23568



Forces in eV/Ang:
  0 O    -0.00000    0.00102    0.77002
  1 Mo    0.00000   -0.00736   -3.09285
  2 Mo    0.00000   -0.00042    2.36994
  3 O     2.47661    0.00118   -0.42893
  4 O    -2.47661    0.00118   -0.42893
  5 O    -0.00000    0.00408    2.37566
  6 O     0.00000   -0.00109   -3.05673
  7 Mo    0.00000   -0.19224    0.14706
  8 Mo   -0.00000    0.00063   -0.72699
  9 O     2.62612    0.02407   -0.21520
 10 O    -2.62612    0.02407   -0.21520
 11 O    -0.00000    0.00724    2.33794
 12 O    -0.00000    0.01381    0.01154
 13 Mo    0.00000    0.00120    0.02067
 14 Mo   -0.00000    0.02092    0.00039
 15 O     0.00859    0.00089    0.01603
 16 O    -0.00859    0.00089    0.01603
 17 O    -0.00000    0.09716   -0.01048
 18 O     0.00000    0.00086    0.02490
 19 Mo    0.00000    0.00751    0.00393
 20 Mo    0.00000   -0.31190   -0.04597
 21 O    -0.03702    0.00829    0.00963
 22 O     0.03702    0.00829    0.00963
 23 O     0.00000   -0.03214   -0.00015
 24 O     0.00000   -0.00282    0.76927
 25 Mo    0.00000    0.00027   -3.09359
 26 Mo    0.00000   -0.00316    2.36155
 27 O     2.47534   -0.00086   -0.42925
 28 O    -2.47534   -0.00086   -0.42925
 29 O    -0.00000    0.00943    2.36818
 30 O     0.00000   -0.00770   -3.02190
 31 Mo   -0.00000    0.20850    0.14686
 32 Mo    0.00000   -0.01289   -0.57925
 33 O     2.62575   -0.02091   -0.21712
 34 O    -2.62575   -0.02091   -0.21712
 35 O    -0.00000    0.06663    2.30549
 36 O     0.00000   -0.00136    0.01952
 37 Mo   -0.00000    0.01936   -0.01692
 38 Mo    0.00000   -0.00707    0.00072
 39 O    -0.00196   -0.00261    0.01355
 40 O     0.00196   -0.00261    0.01355
 41 O     0.00000   -0.00406   -0.00124
 42 O     0.00000   -0.00045   -0.00060
 43 Mo    0.00000   -0.02094   -0.01333
 44 Mo   -0.00000    0.00948    0.01570
 45 O    -0.00906   -0.00475    0.03376
 46 O     0.00906   -0.00475    0.03376
 47 O     0.00000   -0.00600    0.01492
 48 O    -0.00000    0.00326    0.76722
 49 Mo   -0.00000    0.00090   -3.08509
 50 Mo   -0.00000    0.00331    2.36305
 51 O     2.46467    0.00006   -0.43054
 52 O    -2.46467    0.00006   -0.43054
 53 O     0.00000   -0.00441    2.37115
 54 O    -0.00000    0.00599   -3.02445
 55 Mo   -0.00000    0.00164    0.38555
 56 Mo   -0.00000    0.00999   -0.60000
 57 O     2.60959    0.00390   -0.24432
 58 O    -2.60959    0.00390   -0.24432
 59 O     0.00000   -0.06181    2.31891
 60 O     0.00000   -0.01213    0.02417
 61 Mo    0.00000   -0.01388    0.00323
 62 Mo    0.00000   -0.02794    0.00051
 63 O     0.00705   -0.01657    0.00035
 64 O    -0.00705   -0.01657    0.00035
 65 O     0.00000   -0.01013   -0.04055
 66 O     0.00000   -0.00157    0.01652
 67 Mo   -0.00000    0.00814   -0.01009
 68 Mo    0.00000   -0.03211    0.04045
 69 O     0.00240    0.00007    0.01755
 70 O    -0.00240    0.00007    0.01755
 71 O     0.00000   -0.02412    0.00627
 72 N    -0.00000    0.48447   -0.24154
 73 N     0.00000   -0.14919    0.28473

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    1.279089   24.734153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.422394   25.836962    ( 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  21:48:06  -2.98   +inf  -629.832638    3      1      
iter:   2  21:50:32  -2.99  -2.82  -630.806390    3      1      
iter:   3  21:52:56  -3.30  -2.12  -629.811637    3      1      
iter:   4  21:55:20  -3.91  -3.50  -629.810020    3      1      
iter:   5  21:57:45  -4.27  -3.98  -629.809690    3      1      
iter:   6  22:00:10  -4.48  -4.05  -629.809313    2      1      
iter:   7  22:02:36  -4.82  -4.09  -629.810003    3      1      
iter:   8  22:05:01  -5.01  -4.20  -629.808951    2      1      
iter:   9  22:07:24  -5.38  -3.84  -629.810241    2      1      
iter:  10  22:09:47  -5.68  -4.22  -629.809999    2      1      
iter:  11  22:12:11  -5.91  -4.50  -629.809876    2      1      
iter:  12  22:14:36  -6.21  -4.60  -629.809771    2      1      
iter:  13  22:16:59  -6.56  -4.69  -629.809735    2      1      
iter:  14  22:19:20  -6.87  -4.76  -629.810110    2      1      
iter:  15  22:21:41  -7.02  -4.43  -629.809745    2      1      
iter:  16  22:24:02  -7.37  -4.90  -629.809875    2      1      
iter:  17  22:26:24  -7.41  -4.91  -629.809856    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243454, -44.039188, 0.053594) |e|*Ang

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

Kinetic:       +212.323869
Potential:     -419.444243
External:        +0.000000
XC:            -434.485514
Entropy (-ST):   -1.303576
Local:          +12.447819
--------------------------
Free energy:   -630.461644
Extrapolated:  -629.809856

Fermi level: -4.80887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72828    0.06861
  0   316     -4.68062    0.04825
  0   317     -4.60214    0.02496
  0   318     -4.56184    0.01733

  1   315     -4.91178    0.32743
  1   316     -4.90318    0.31988
  1   317     -4.85472    0.27228
  1   318     -4.82120    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00100    0.76992
  1 Mo    0.00000   -0.00734   -3.09374
  2 Mo    0.00000   -0.00041    2.36912
  3 O     2.47676    0.00119   -0.42917
  4 O    -2.47676    0.00119   -0.42917
  5 O    -0.00000    0.00404    2.37557
  6 O     0.00000   -0.00110   -3.05700
  7 Mo    0.00000   -0.19226    0.14776
  8 Mo   -0.00000    0.00067   -0.72622
  9 O     2.62632    0.02409   -0.21499
 10 O    -2.62632    0.02409   -0.21499
 11 O    -0.00000    0.00723    2.33815
 12 O    -0.00000    0.01397    0.01131
 13 Mo    0.00000    0.00326    0.02198
 14 Mo   -0.00000    0.02104    0.00101
 15 O     0.00870    0.00071    0.01612
 16 O    -0.00870    0.00071    0.01612
 17 O    -0.00000    0.08779   -0.02559
 18 O     0.00000    0.00091    0.02499
 19 Mo    0.00000    0.00670    0.00650
 20 Mo    0.00000   -0.27850   -0.02195
 21 O    -0.03316    0.00491    0.00882
 22 O     0.03316    0.00491    0.00882
 23 O     0.00000   -0.03158   -0.00288
 24 O     0.00000   -0.00283    0.76913
 25 Mo    0.00000    0.00031   -3.09448
 26 Mo    0.00000   -0.00316    2.36070
 27 O     2.47552   -0.00086   -0.42947
 28 O    -2.47552   -0.00086   -0.42947
 29 O    -0.00000    0.00946    2.36833
 30 O     0.00000   -0.00770   -3.02210
 31 Mo   -0.00000    0.20848    0.14755
 32 Mo    0.00000   -0.01283   -0.57885
 33 O     2.62603   -0.02087   -0.21682
 34 O    -2.62603   -0.02087   -0.21682
 35 O    -0.00000    0.06662    2.30592
 36 O     0.00000   -0.00110    0.01973
 37 Mo   -0.00000    0.01605   -0.01209
 38 Mo    0.00000   -0.00696    0.00167
 39 O    -0.00206   -0.00239    0.01334
 40 O     0.00206   -0.00239    0.01334
 41 O     0.00000   -0.00217   -0.00058
 42 O     0.00000    0.00029   -0.00139
 43 Mo    0.00000   -0.02112   -0.00954
 44 Mo   -0.00000    0.00713    0.01646
 45 O    -0.00584   -0.00010    0.02844
 46 O     0.00584   -0.00010    0.02844
 47 O     0.00000   -0.00468    0.01317
 48 O    -0.00000    0.00328    0.76717
 49 Mo   -0.00000    0.00079   -3.08595
 50 Mo   -0.00000    0.00330    2.36220
 51 O     2.46482    0.00005   -0.43077
 52 O    -2.46482    0.00005   -0.43077
 53 O     0.00000   -0.00437    2.37103
 54 O    -0.00000    0.00603   -3.02464
 55 Mo   -0.00000    0.00164    0.38620
 56 Mo   -0.00000    0.00985   -0.59880
 57 O     2.60990    0.00384   -0.24406
 58 O    -2.60990    0.00384   -0.24406
 59 O     0.00000   -0.06177    2.31918
 60 O     0.00000   -0.01355    0.02341
 61 Mo    0.00000   -0.01390    0.00319
 62 Mo    0.00000   -0.02811    0.00144
 63 O     0.00719   -0.01660    0.00056
 64 O    -0.00719   -0.01660    0.00056
 65 O     0.00000   -0.00978   -0.03785
 66 O     0.00000   -0.00208    0.01569
 67 Mo   -0.00000    0.00862   -0.00517
 68 Mo    0.00000   -0.03046    0.04238
 69 O     0.00166   -0.00022    0.01757
 70 O    -0.00166   -0.00022    0.01757
 71 O     0.00000   -0.02612    0.00427
 72 N    -0.00000    0.41610   -0.09490
 73 N     0.00000   -0.17025    0.16307

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    1.317084   24.721649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.391295   25.834825    ( 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  22:35:51  -2.03   +inf  -629.837016    3      1      
iter:   2  22:38:15  -2.66  -3.07  -629.897303    4      1      
iter:   3  22:40:30  -3.02  -2.64  -629.870360    3      1      
iter:   4  22:42:44  -3.36  -2.84  -629.830197    3      1      
iter:   5  22:44:57  -3.57  -3.58  -629.827807    3      1      
iter:   6  22:47:11  -3.70  -3.45  -629.828171    3      1      
iter:   7  22:49:25  -3.97  -3.67  -629.827937    2      1      
iter:   8  22:51:38  -4.22  -3.57  -629.829359    3      1      
iter:   9  22:53:52  -4.64  -3.95  -629.828903    3      1      
iter:  10  22:56:05  -4.82  -4.10  -629.829852    3      1      
iter:  11  22:58:18  -5.01  -3.78  -629.828714    3      1      
iter:  12  23:00:33  -5.35  -4.33  -629.828021    2      1      
iter:  13  23:02:46  -5.72  -4.06  -629.828743    2      1      
iter:  14  23:05:00  -6.13  -4.42  -629.828526    2      1      
iter:  15  23:07:11  -6.23  -4.63  -629.828707    2      1      
iter:  16  23:09:17  -6.64  -4.60  -629.828387    2      1      
iter:  17  23:11:22  -6.81  -4.32  -629.828561    2      1      
iter:  18  23:13:26  -7.06  -4.98  -629.828614    2      1      
iter:  19  23:15:31  -7.45  -4.98  -629.828447    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243588, -44.009081, 0.037783) |e|*Ang

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

Kinetic:       +211.801247
Potential:     -419.025960
External:        +0.000000
XC:            -434.398400
Entropy (-ST):   -1.304236
Local:          +12.446785
--------------------------
Free energy:   -630.480565
Extrapolated:  -629.828447

Fermi level: -4.82319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74201    0.06834
  0   316     -4.69570    0.04854
  0   317     -4.61642    0.02495
  0   318     -4.57592    0.01729

  1   315     -4.92631    0.32762
  1   316     -4.91728    0.31968
  1   317     -4.86858    0.27181
  1   318     -4.83639    0.23687



Forces in eV/Ang:
  0 O    -0.00000    0.00091    0.76973
  1 Mo    0.00000   -0.00728   -3.09207
  2 Mo    0.00000   -0.00032    2.37138
  3 O     2.47858    0.00119   -0.42848
  4 O    -2.47858    0.00119   -0.42848
  5 O    -0.00000    0.00383    2.37660
  6 O     0.00000   -0.00106   -3.05576
  7 Mo    0.00000   -0.19231    0.14862
  8 Mo   -0.00000    0.00081   -0.72391
  9 O     2.62569    0.02419   -0.21465
 10 O    -2.62569    0.02419   -0.21465
 11 O    -0.00000    0.00717    2.33713
 12 O    -0.00000    0.01465    0.01020
 13 Mo    0.00000    0.00602    0.01930
 14 Mo   -0.00000    0.02173    0.00265
 15 O     0.00868    0.00020    0.01600
 16 O    -0.00868    0.00020    0.01600
 17 O    -0.00000    0.04740   -0.06152
 18 O    -0.00000    0.00137    0.02471
 19 Mo    0.00000    0.00451    0.01033
 20 Mo    0.00000   -0.12719    0.04681
 21 O    -0.02583   -0.00068    0.01361
 22 O     0.02583   -0.00068    0.01361
 23 O     0.00000   -0.02946   -0.01254
 24 O     0.00000   -0.00284    0.76868
 25 Mo   -0.00000    0.00058   -3.09285
 26 Mo    0.00000   -0.00319    2.36280
 27 O     2.47742   -0.00086   -0.42873
 28 O    -2.47742   -0.00086   -0.42873
 29 O    -0.00000    0.00962    2.37024
 30 O     0.00000   -0.00775   -3.02076
 31 Mo   -0.00000    0.20831    0.14834
 32 Mo    0.00000   -0.01281   -0.57846
 33 O     2.62579   -0.02069   -0.21607
 34 O    -2.62579   -0.02069   -0.21607
 35 O    -0.00000    0.06667    2.30569
 36 O     0.00000   -0.00191    0.02042
 37 Mo   -0.00000    0.00652    0.00128
 38 Mo    0.00000   -0.00724    0.00425
 39 O    -0.00303   -0.00177    0.01186
 40 O     0.00303   -0.00177    0.01186
 41 O    -0.00000    0.00550   -0.00304
 42 O     0.00000    0.00144   -0.00471
 43 Mo    0.00000   -0.02322   -0.00263
 44 Mo    0.00000   -0.00053    0.01931
 45 O     0.00544    0.01312    0.00958
 46 O    -0.00544    0.01312    0.00958
 47 O     0.00000   -0.00377    0.00970
 48 O    -0.00000    0.00334    0.76714
 49 Mo   -0.00000    0.00029   -3.08428
 50 Mo   -0.00000    0.00322    2.36432
 51 O     2.46668    0.00005   -0.43003
 52 O    -2.46668    0.00005   -0.43003
 53 O     0.00000   -0.00415    2.37178
 54 O    -0.00000    0.00627   -3.02318
 55 Mo   -0.00000    0.00166    0.38687
 56 Mo   -0.00000    0.00946   -0.59476
 57 O     2.60969    0.00359   -0.24359
 58 O    -2.60969    0.00359   -0.24359
 59 O     0.00000   -0.06175    2.31853
 60 O     0.00000   -0.01776    0.01960
 61 Mo    0.00000   -0.01392    0.00148
 62 Mo    0.00000   -0.02833    0.00337
 63 O     0.00673   -0.01657    0.00012
 64 O    -0.00673   -0.01657    0.00012
 65 O     0.00000   -0.00678   -0.03049
 66 O     0.00000   -0.00222    0.01288
 67 Mo   -0.00000    0.01138    0.00549
 68 Mo    0.00000   -0.02846    0.04860
 69 O    -0.00033   -0.00111    0.01765
 70 O     0.00033   -0.00111    0.01765
 71 O     0.00000   -0.03049   -0.00085
 72 N    -0.00000    0.32745    0.32094
 73 N     0.00000   -0.11751   -0.33744

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    1.355200   24.709518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.357409   25.830898    ( 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  23:23:38  -1.98   +inf  -630.082403    4      1      
iter:   2  23:25:45  -2.16  -2.42  -635.972273    3      1      
iter:   3  23:27:53  -2.56  -1.70  -629.894765    4      1      
iter:   4  23:30:01  -2.94  -2.68  -629.842907    3      1      
iter:   5  23:32:09  -3.42  -3.17  -629.833324    3      1      
iter:   6  23:34:16  -3.61  -3.57  -629.830300    3      1      
iter:   7  23:36:25  -3.84  -3.63  -629.829333    3      1      
iter:   8  23:38:33  -3.94  -3.57  -629.834213    3      1      
iter:   9  23:40:40  -4.27  -3.43  -629.829036    2      1      
iter:  10  23:42:48  -4.56  -3.52  -629.829991    3      1      
iter:  11  23:44:57  -4.67  -3.70  -629.832064    3      1      
iter:  12  23:47:20  -4.90  -3.66  -629.830125    3      1      
iter:  13  23:49:45  -5.13  -4.18  -629.830550    2      1      
iter:  14  23:52:12  -5.55  -4.05  -629.829697    2      1      
iter:  15  23:54:38  -5.89  -4.28  -629.829804    2      1      
iter:  16  23:57:02  -6.32  -4.35  -629.829826    2      1      
iter:  17  23:59:31  -6.32  -4.41  -629.829504    3      1      
iter:  18  00:01:55  -6.35  -4.14  -629.829892    2      1      
iter:  19  00:04:17  -6.66  -4.63  -629.829869    2      1      
iter:  20  00:06:37  -6.64  -4.64  -629.830179    2      1      
iter:  21  00:08:58  -6.83  -4.47  -629.830102    2      1      
iter:  22  00:11:20  -7.13  -4.56  -629.829952    2      1      
iter:  23  00:13:42  -7.35  -4.67  -629.830071    2      1      
iter:  24  00:16:03  -7.50  -4.74  -629.829921    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243669, -43.985518, 0.022861) |e|*Ang

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

Kinetic:       +211.008345
Potential:     -418.387962
External:        +0.000000
XC:            -434.248729
Entropy (-ST):   -1.304388
Local:          +12.450619
--------------------------
Free energy:   -630.482115
Extrapolated:  -629.829921

Fermi level: -4.83793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75698    0.06845
  0   316     -4.70992    0.04834
  0   317     -4.63090    0.02489
  0   318     -4.59080    0.01731

  1   315     -4.94088    0.32748
  1   316     -4.93251    0.32012
  1   317     -4.88319    0.27167
  1   318     -4.85092    0.23664



Forces in eV/Ang:
  0 O    -0.00000    0.00079    0.77112
  1 Mo    0.00000   -0.00717   -3.09310
  2 Mo    0.00000   -0.00021    2.37014
  3 O     2.47725    0.00119   -0.42854
  4 O    -2.47725    0.00119   -0.42854
  5 O    -0.00000    0.00361    2.37516
  6 O     0.00000   -0.00103   -3.05697
  7 Mo    0.00000   -0.19245    0.14816
  8 Mo   -0.00000    0.00099   -0.72375
  9 O     2.62546    0.02426   -0.21500
 10 O    -2.62546    0.02426   -0.21500
 11 O    -0.00000    0.00711    2.33732
 12 O    -0.00000    0.01544    0.00935
 13 Mo   -0.00000    0.00632    0.01495
 14 Mo   -0.00000    0.02244    0.00373
 15 O     0.00953   -0.00027    0.01617
 16 O    -0.00953   -0.00027    0.01617
 17 O    -0.00000    0.00416   -0.09377
 18 O    -0.00000    0.00201    0.02532
 19 Mo    0.00000    0.00131    0.01550
 20 Mo   -0.00000    0.03313    0.09601
 21 O    -0.02256   -0.00565    0.01791
 22 O     0.02256   -0.00565    0.01791
 23 O     0.00000   -0.02939   -0.02064
 24 O     0.00000   -0.00288    0.76985
 25 Mo   -0.00000    0.00085   -3.09388
 26 Mo    0.00000   -0.00325    2.36150
 27 O     2.47619   -0.00086   -0.42873
 28 O    -2.47619   -0.00086   -0.42873
 29 O    -0.00000    0.00981    2.36975
 30 O     0.00000   -0.00766   -3.02200
 31 Mo   -0.00000    0.20823    0.14777
 32 Mo    0.00000   -0.01286   -0.58048
 33 O     2.62592   -0.02042   -0.21597
 34 O    -2.62592   -0.02042   -0.21597
 35 O    -0.00000    0.06670    2.30677
 36 O     0.00000   -0.00361    0.02178
 37 Mo    0.00000   -0.00178    0.01513
 38 Mo    0.00000   -0.00771    0.00508
 39 O    -0.00317   -0.00120    0.01077
 40 O     0.00317   -0.00120    0.01077
 41 O    -0.00000    0.01245   -0.00424
 42 O    -0.00000    0.00260   -0.00657
 43 Mo    0.00000   -0.02451    0.00226
 44 Mo    0.00000   -0.00615    0.01825
 45 O     0.01934    0.02619   -0.01732
 46 O    -0.01934    0.02619   -0.01732
 47 O     0.00000   -0.00223    0.00533
 48 O    -0.00000    0.00345    0.76875
 49 Mo    0.00000   -0.00028   -3.08518
 50 Mo   -0.00000    0.00315    2.36300
 51 O     2.46538    0.00005   -0.43006
 52 O    -2.46538    0.00005   -0.43006
 53 O     0.00000   -0.00394    2.36997
 54 O    -0.00000    0.00640   -3.02430
 55 Mo   -0.00000    0.00165    0.38624
 56 Mo   -0.00000    0.00911   -0.59276
 57 O     2.60965    0.00328   -0.24372
 58 O    -2.60965    0.00328   -0.24372
 59 O     0.00000   -0.06171    2.31906
 60 O     0.00000   -0.02156    0.01617
 61 Mo    0.00000   -0.01346    0.00020
 62 Mo    0.00000   -0.02842    0.00330
 63 O     0.00732   -0.01662    0.00046
 64 O    -0.00732   -0.01662    0.00046
 65 O     0.00000   -0.00285   -0.02338
 66 O     0.00000   -0.00229    0.01172
 67 Mo   -0.00000    0.01385    0.01472
 68 Mo    0.00000   -0.02490    0.05753
 69 O    -0.00052   -0.00148    0.01515
 70 O     0.00052   -0.00148    0.01515
 71 O     0.00000   -0.03405   -0.00599
 72 N    -0.00000    0.03715    1.04323
 73 N    -0.00000    0.05507   -0.94996

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    1.384538   24.704262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.327725   25.824193    ( 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  00:21:29  -2.24   +inf  -629.825865    3      1      
iter:   2  00:23:55  -2.87  -3.39  -629.862272    3      1      
iter:   3  00:26:21  -3.24  -2.73  -629.826761    3      1      
iter:   4  00:28:45  -3.51  -3.73  -629.827617    3      1      
iter:   5  00:31:09  -3.72  -3.47  -629.825808    3      1      
iter:   6  00:33:34  -3.94  -3.76  -629.826235    2      1      
iter:   7  00:36:01  -4.32  -4.19  -629.826307    2      1      
iter:   8  00:38:28  -4.53  -4.27  -629.827105    2      1      
iter:   9  00:40:53  -5.04  -4.08  -629.825980    2      1      
iter:  10  00:43:17  -5.37  -4.11  -629.826418    2      1      
iter:  11  00:45:42  -5.84  -4.48  -629.826674    2      1      
iter:  12  00:48:07  -6.16  -4.28  -629.826350    2      1      
iter:  13  00:50:32  -6.24  -4.65  -629.826215    2      1      
iter:  14  00:52:56  -6.68  -4.49  -629.826371    2      1      
iter:  15  00:55:20  -6.95  -4.82  -629.826240    2      1      
iter:  16  00:57:43  -7.00  -4.62  -629.826492    2      1      
iter:  17  01:00:03  -7.56  -4.88  -629.826376    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243697, -43.982656, 0.020740) |e|*Ang

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

Kinetic:       +211.097693
Potential:     -418.454940
External:        +0.000000
XC:            -434.268054
Entropy (-ST):   -1.304516
Local:          +12.451183
--------------------------
Free energy:   -630.478634
Extrapolated:  -629.826376

Fermi level: -4.83995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75909    0.06849
  0   316     -4.71193    0.04834
  0   317     -4.63291    0.02489
  0   318     -4.59308    0.01735

  1   315     -4.94301    0.32757
  1   316     -4.93447    0.32007
  1   317     -4.88512    0.27158
  1   318     -4.85292    0.23662



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77096
  1 Mo    0.00000   -0.00704   -3.09303
  2 Mo    0.00000   -0.00014    2.37016
  3 O     2.47727    0.00119   -0.42851
  4 O    -2.47727    0.00119   -0.42851
  5 O    -0.00000    0.00342    2.37503
  6 O     0.00000   -0.00101   -3.05769
  7 Mo    0.00000   -0.19255    0.14800
  8 Mo   -0.00000    0.00115   -0.72407
  9 O     2.62547    0.02435   -0.21506
 10 O    -2.62547    0.02435   -0.21506
 11 O    -0.00000    0.00705    2.33723
 12 O    -0.00000    0.01617    0.00976
 13 Mo   -0.00000    0.00428    0.00971
 14 Mo   -0.00000    0.02302    0.00532
 15 O     0.00990   -0.00038    0.01754
 16 O    -0.00990   -0.00038    0.01754
 17 O     0.00000   -0.03236   -0.10611
 18 O    -0.00000    0.00224    0.02616
 19 Mo    0.00000   -0.00054    0.01396
 20 Mo   -0.00000    0.17320    0.08832
 21 O    -0.02387   -0.00546    0.02673
 22 O     0.02387   -0.00546    0.02673
 23 O     0.00000   -0.02802   -0.02184
 24 O     0.00000   -0.00286    0.76952
 25 Mo   -0.00000    0.00101   -3.09378
 26 Mo    0.00000   -0.00331    2.36149
 27 O     2.47629   -0.00087   -0.42865
 28 O    -2.47629   -0.00087   -0.42865
 29 O    -0.00000    0.00998    2.37018
 30 O     0.00000   -0.00756   -3.02277
 31 Mo   -0.00000    0.20812    0.14756
 32 Mo    0.00000   -0.01298   -0.58235
 33 O     2.62626   -0.02029   -0.21564
 34 O    -2.62626   -0.02029   -0.21564
 35 O    -0.00000    0.06675    2.30708
 36 O     0.00000   -0.00576    0.02397
 37 Mo    0.00000   -0.00616    0.02443
 38 Mo    0.00000   -0.00789    0.00690
 39 O    -0.00367   -0.00100    0.01087
 40 O     0.00367   -0.00100    0.01087
 41 O    -0.00000    0.01720   -0.00715
 42 O    -0.00000    0.00362   -0.00725
 43 Mo    0.00000   -0.02633    0.00278
 44 Mo    0.00000   -0.01075    0.01655
 45 O     0.02423    0.03193   -0.03035
 46 O    -0.02423    0.03193   -0.03035
 47 O     0.00000   -0.00301    0.00475
 48 O    -0.00000    0.00349    0.76880
 49 Mo    0.00000   -0.00074   -3.08509
 50 Mo   -0.00000    0.00313    2.36297
 51 O     2.46545    0.00006   -0.43001
 52 O    -2.46545    0.00006   -0.43001
 53 O     0.00000   -0.00378    2.36936
 54 O    -0.00000    0.00652   -3.02495
 55 Mo   -0.00000    0.00168    0.38606
 56 Mo   -0.00000    0.00891   -0.59143
 57 O     2.60986    0.00308   -0.24354
 58 O    -2.60986    0.00308   -0.24354
 59 O     0.00000   -0.06169    2.31893
 60 O     0.00000   -0.02420    0.01428
 61 Mo    0.00000   -0.01317    0.00099
 62 Mo    0.00000   -0.02864    0.00440
 63 O     0.00740   -0.01662    0.00137
 64 O    -0.00740   -0.01662    0.00137
 65 O     0.00000    0.00163   -0.01763
 66 O     0.00000   -0.00215    0.01195
 67 Mo   -0.00000    0.01597    0.01503
 68 Mo    0.00000   -0.02642    0.05701
 69 O    -0.00106   -0.00214    0.01482
 70 O     0.00106   -0.00214    0.01482
 71 O     0.00000   -0.03567   -0.00757
 72 N     0.00000   -0.17965    1.09200
 73 N    -0.00000    0.10298   -0.96753

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    1.414375   24.698296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.294696   25.816517    ( 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  01:08:25  -2.14   +inf  -629.887167    4      1      
iter:   2  01:10:51  -2.52  -2.69  -631.357088    4      1      
iter:   3  01:13:16  -2.89  -1.99  -629.842682    4      1      
iter:   4  01:15:42  -3.23  -2.82  -629.813461    3      1      
iter:   5  01:18:08  -3.61  -3.53  -629.810386    3      1      
iter:   6  01:20:35  -3.77  -3.75  -629.809647    3      1      
iter:   7  01:23:00  -4.02  -3.77  -629.809333    3      1      
iter:   8  01:25:24  -4.21  -3.65  -629.811776    2      1      
iter:   9  01:27:49  -4.56  -3.75  -629.810027    2      1      
iter:  10  01:30:15  -4.81  -3.93  -629.810879    2      1      
iter:  11  01:32:40  -4.94  -3.86  -629.810952    3      1      
iter:  12  01:35:06  -5.19  -4.00  -629.810808    2      1      
iter:  13  01:37:30  -5.50  -4.12  -629.810433    2      1      
iter:  14  01:39:52  -5.78  -4.39  -629.810097    3      1      
iter:  15  01:42:14  -6.23  -4.44  -629.810741    2      1      
iter:  16  01:44:35  -6.30  -4.26  -629.809955    2      1      
iter:  17  01:46:57  -6.58  -4.30  -629.810242    2      1      
iter:  18  01:49:18  -6.82  -4.70  -629.810401    2      1      
iter:  19  01:51:38  -7.31  -4.72  -629.810310    2      1      
iter:  20  01:54:00  -7.19  -5.05  -629.810465    2      1      
iter:  21  01:56:22  -7.24  -4.64  -629.810302    1      1      
iter:  22  01:58:43  -7.82  -5.30  -629.810307    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243690, -43.983737, 0.015866) |e|*Ang

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

Kinetic:       +210.733817
Potential:     -418.156787
External:        +0.000000
XC:            -434.189315
Entropy (-ST):   -1.304810
Local:          +12.454383
--------------------------
Free energy:   -630.462712
Extrapolated:  -629.810307

Fermi level: -4.84467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76374    0.06845
  0   316     -4.71660    0.04832
  0   317     -4.63755    0.02487
  0   318     -4.59756    0.01731

  1   315     -4.94759    0.32745
  1   316     -4.93913    0.32001
  1   317     -4.88983    0.27156
  1   318     -4.85754    0.23649



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77138
  1 Mo    0.00000   -0.00687   -3.09348
  2 Mo    0.00000   -0.00004    2.37030
  3 O     2.47686    0.00119   -0.42868
  4 O    -2.47686    0.00119   -0.42868
  5 O    -0.00000    0.00322    2.37479
  6 O     0.00000   -0.00092   -3.05763
  7 Mo    0.00000   -0.19263    0.14783
  8 Mo   -0.00000    0.00132   -0.72420
  9 O     2.62508    0.02445   -0.21561
 10 O    -2.62508    0.02445   -0.21561
 11 O    -0.00000    0.00701    2.33705
 12 O    -0.00000    0.01689    0.01037
 13 Mo    0.00000    0.00088    0.00127
 14 Mo   -0.00000    0.02373    0.00467
 15 O     0.01032   -0.00064    0.01727
 16 O    -0.01032   -0.00064    0.01727
 17 O     0.00000   -0.06968   -0.12167
 18 O    -0.00000    0.00288    0.02640
 19 Mo    0.00000   -0.00240    0.01707
 20 Mo   -0.00000    0.31014    0.08308
 21 O    -0.02817   -0.00538    0.03565
 22 O     0.02817   -0.00538    0.03565
 23 O     0.00000   -0.02833   -0.02449
 24 O     0.00000   -0.00286    0.76981
 25 Mo   -0.00000    0.00119   -3.09426
 26 Mo    0.00000   -0.00335    2.36158
 27 O     2.47595   -0.00087   -0.42877
 28 O    -2.47595   -0.00087   -0.42877
 29 O    -0.00000    0.01018    2.37054
 30 O     0.00000   -0.00747   -3.02277
 31 Mo   -0.00000    0.20802    0.14732
 32 Mo    0.00000   -0.01325   -0.58446
 33 O     2.62621   -0.02007   -0.21584
 34 O    -2.62621   -0.02007   -0.21584
 35 O    -0.00000    0.06680    2.30725
 36 O     0.00000   -0.00845    0.02622
 37 Mo    0.00000   -0.00987    0.03192
 38 Mo    0.00000   -0.00827    0.00620
 39 O    -0.00402   -0.00070    0.00953
 40 O     0.00402   -0.00070    0.00953
 41 O    -0.00000    0.02180   -0.01029
 42 O    -0.00000    0.00419   -0.00793
 43 Mo    0.00000   -0.02821    0.00411
 44 Mo    0.00000   -0.01188    0.01336
 45 O     0.03262    0.03898   -0.04959
 46 O    -0.03262    0.03898   -0.04959
 47 O     0.00000   -0.00298    0.00359
 48 O    -0.00000    0.00353    0.76948
 49 Mo    0.00000   -0.00125   -3.08553
 50 Mo   -0.00000    0.00306    2.36306
 51 O     2.46507    0.00005   -0.43015
 52 O    -2.46507    0.00005   -0.43015
 53 O     0.00000   -0.00363    2.36856
 54 O    -0.00000    0.00659   -3.02484
 55 Mo   -0.00000    0.00166    0.38581
 56 Mo   -0.00000    0.00886   -0.59007
 57 O     2.60962    0.00277   -0.24387
 58 O    -2.60962    0.00277   -0.24387
 59 O     0.00000   -0.06169    2.31880
 60 O     0.00000   -0.02624    0.01251
 61 Mo    0.00000   -0.01271   -0.00003
 62 Mo    0.00000   -0.02881    0.00263
 63 O     0.00749   -0.01660    0.00068
 64 O    -0.00749   -0.01660    0.00068
 65 O    -0.00000    0.00619   -0.01450
 66 O     0.00000   -0.00172    0.01200
 67 Mo   -0.00000    0.01812    0.01860
 68 Mo    0.00000   -0.02492    0.06398
 69 O    -0.00068   -0.00268    0.01385
 70 O     0.00068   -0.00268    0.01385
 71 O     0.00000   -0.03715   -0.00904
 72 N     0.00000   -0.47522    1.39189
 73 N    -0.00000    0.28650   -1.30039

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    1.430552   24.698436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.269203   25.805171    ( 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  02:03:56  -2.44   +inf  -629.866413    4      1      
iter:   2  02:06:15  -2.68  -2.70  -631.270893    4      1      
iter:   3  02:08:33  -3.06  -2.02  -629.812858    3      1      
iter:   4  02:10:50  -3.55  -3.08  -629.813274    3      1      
iter:   5  02:13:07  -3.86  -3.33  -629.808069    3      1      
iter:   6  02:15:26  -3.93  -3.66  -629.806706    3      1      
iter:   7  02:17:44  -4.25  -3.66  -629.807297    3      1      
iter:   8  02:20:01  -4.56  -3.64  -629.805501    2      1      
iter:   9  02:22:18  -4.90  -4.12  -629.806594    2      1      
iter:  10  02:24:36  -5.06  -3.86  -629.805041    3      1      
iter:  11  02:26:55  -5.51  -3.90  -629.804946    2      1      
iter:  12  02:29:13  -5.59  -4.06  -629.805103    2      1      
iter:  13  02:31:30  -5.74  -4.08  -629.805220    2      1      
iter:  14  02:33:47  -6.07  -4.40  -629.805514    2      1      
iter:  15  02:36:04  -6.44  -4.69  -629.805201    2      1      
iter:  16  02:38:19  -6.77  -4.37  -629.805655    2      1      
iter:  17  02:40:30  -7.07  -4.61  -629.805417    2      1      
iter:  18  02:42:34  -7.34  -4.90  -629.805478    2      1      
iter:  19  02:44:39  -7.35  -5.07  -629.805405    2      1      
iter:  20  02:46:43  -7.77  -4.82  -629.805438    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243673, -44.004462, 0.026451) |e|*Ang

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

Kinetic:       +211.775125
Potential:     -418.985762
External:        +0.000000
XC:            -434.396051
Entropy (-ST):   -1.304670
Local:          +12.453585
--------------------------
Free energy:   -630.457772
Extrapolated:  -629.805438

Fermi level: -4.83421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75320    0.06842
  0   316     -4.70637    0.04841
  0   317     -4.62726    0.02491
  0   318     -4.58710    0.01731

  1   315     -4.93723    0.32754
  1   316     -4.92834    0.31972
  1   317     -4.87948    0.27168
  1   318     -4.84706    0.23648



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.77095
  1 Mo    0.00000   -0.00673   -3.09222
  2 Mo    0.00000    0.00001    2.37137
  3 O     2.47738    0.00120   -0.42830
  4 O    -2.47738    0.00120   -0.42830
  5 O    -0.00000    0.00311    2.37527
  6 O     0.00000   -0.00090   -3.05706
  7 Mo    0.00000   -0.19260    0.14763
  8 Mo   -0.00000    0.00144   -0.72483
  9 O     2.62503    0.02458   -0.21567
 10 O    -2.62503    0.02458   -0.21567
 11 O    -0.00000    0.00698    2.33671
 12 O    -0.00000    0.01733    0.01106
 13 Mo    0.00000   -0.00228   -0.00577
 14 Mo   -0.00000    0.02413    0.00377
 15 O     0.01031   -0.00052    0.01757
 16 O    -0.01031   -0.00052    0.01757
 17 O     0.00000   -0.09124   -0.11823
 18 O    -0.00000    0.00309    0.02570
 19 Mo    0.00000   -0.00425    0.01385
 20 Mo   -0.00000    0.38962    0.02524
 21 O    -0.03420   -0.00017    0.05020
 22 O     0.03420   -0.00017    0.05020
 23 O     0.00000   -0.02791   -0.01473
 24 O     0.00000   -0.00283    0.76929
 25 Mo   -0.00000    0.00122   -3.09301
 26 Mo    0.00000   -0.00338    2.36271
 27 O     2.47651   -0.00087   -0.42836
 28 O    -2.47651   -0.00087   -0.42836
 29 O    -0.00000    0.01030    2.37120
 30 O     0.00000   -0.00735   -3.02228
 31 Mo   -0.00000    0.20787    0.14707
 32 Mo    0.00000   -0.01342   -0.58592
 33 O     2.62634   -0.02003   -0.21566
 34 O    -2.62634   -0.02003   -0.21566
 35 O    -0.00000    0.06680    2.30646
 36 O     0.00000   -0.01028    0.02769
 37 Mo    0.00000   -0.01086    0.03381
 38 Mo    0.00000   -0.00857    0.00592
 39 O    -0.00444   -0.00077    0.00903
 40 O     0.00444   -0.00077    0.00903
 41 O    -0.00000    0.02322   -0.01388
 42 O    -0.00000    0.00415   -0.00713
 43 Mo    0.00000   -0.02866    0.00068
 44 Mo    0.00000   -0.00932    0.00865
 45 O     0.03232    0.03780   -0.05070
 46 O    -0.03232    0.03780   -0.05070
 47 O     0.00000   -0.00560    0.00900
 48 O    -0.00000    0.00353    0.76918
 49 Mo    0.00000   -0.00151   -3.08434
 50 Mo   -0.00000    0.00304    2.36419
 51 O     2.46561    0.00005   -0.42976
 52 O    -2.46561    0.00005   -0.42976
 53 O     0.00000   -0.00354    2.36858
 54 O    -0.00000    0.00658   -3.02429
 55 Mo   -0.00000    0.00166    0.38558
 56 Mo   -0.00000    0.00881   -0.58959
 57 O     2.60964    0.00262   -0.24382
 58 O    -2.60964    0.00262   -0.24382
 59 O     0.00000   -0.06165    2.31778
 60 O     0.00000   -0.02721    0.01165
 61 Mo    0.00000   -0.01258    0.00021
 62 Mo    0.00000   -0.02878    0.00206
 63 O     0.00738   -0.01660    0.00014
 64 O    -0.00738   -0.01660    0.00014
 65 O    -0.00000    0.01066   -0.01428
 66 O     0.00000   -0.00097    0.01294
 67 Mo   -0.00000    0.01947    0.01286
 68 Mo    0.00000   -0.02649    0.06455
 69 O     0.00001   -0.00311    0.01590
 70 O    -0.00001   -0.00311    0.01590
 71 O     0.00000   -0.03573   -0.00384
 72 N     0.00000   -0.57268    0.69177
 73 N    -0.00000    0.30988   -0.50220

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    1.437332   24.698417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.249387   25.797297    ( 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  02:51:37  -2.82   +inf  -629.808013    3      1      
iter:   2  02:53:45  -3.36  -3.13  -629.847875    4      1      
iter:   3  02:55:55  -3.68  -2.81  -629.813816    3      1      
iter:   4  02:58:19  -4.05  -2.88  -629.799409    2      1      
iter:   5  03:00:45  -4.24  -3.83  -629.799842    3      1      
iter:   6  03:03:12  -4.33  -3.70  -629.798488    3      1      
iter:   7  03:05:36  -4.79  -3.87  -629.798658    2      1      
iter:   8  03:08:01  -5.00  -3.85  -629.797604    2      1      
iter:   9  03:10:27  -5.20  -4.24  -629.797414    2      1      
iter:  10  03:12:56  -5.76  -4.24  -629.797969    2      1      
iter:  11  03:15:23  -5.78  -4.13  -629.797128    2      1      
iter:  12  03:17:50  -5.82  -4.18  -629.797542    2      1      
iter:  13  03:20:15  -6.23  -4.70  -629.797543    2      1      
iter:  14  03:22:40  -6.50  -4.75  -629.797476    2      1      
iter:  15  03:25:01  -6.92  -4.78  -629.797499    1      1      
iter:  16  03:27:22  -7.16  -4.88  -629.797534    2      1      
iter:  17  03:29:43  -7.22  -5.17  -629.797697    1      1      
iter:  18  03:32:04  -7.67  -4.77  -629.797560    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243593, -44.023679, 0.033057) |e|*Ang

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

Kinetic:       +212.437775
Potential:     -419.517188
External:        +0.000000
XC:            -434.521017
Entropy (-ST):   -1.304435
Local:          +12.455088
--------------------------
Free energy:   -630.449777
Extrapolated:  -629.797560

Fermi level: -4.82803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74713    0.06847
  0   316     -4.70003    0.04835
  0   317     -4.62111    0.02492
  0   318     -4.58084    0.01730

  1   315     -4.93095    0.32745
  1   316     -4.92218    0.31974
  1   317     -4.87347    0.27187
  1   318     -4.84066    0.23624



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.77069
  1 Mo    0.00000   -0.00665   -3.09252
  2 Mo   -0.00000    0.00004    2.37101
  3 O     2.47720    0.00119   -0.42838
  4 O    -2.47720    0.00119   -0.42838
  5 O    -0.00000    0.00306    2.37559
  6 O     0.00000   -0.00088   -3.05702
  7 Mo    0.00000   -0.19264    0.14771
  8 Mo   -0.00000    0.00150   -0.72502
  9 O     2.62492    0.02468   -0.21563
 10 O    -2.62492    0.02468   -0.21563
 11 O    -0.00000    0.00697    2.33732
 12 O    -0.00000    0.01752    0.01186
 13 Mo    0.00000   -0.00426   -0.00944
 14 Mo   -0.00000    0.02434    0.00316
 15 O     0.01036   -0.00049    0.01806
 16 O    -0.01036   -0.00049    0.01806
 17 O     0.00000   -0.10340   -0.11468
 18 O    -0.00000    0.00327    0.02648
 19 Mo    0.00000   -0.00496    0.01031
 20 Mo   -0.00000    0.43500   -0.01773
 21 O    -0.03740    0.00281    0.05556
 22 O     0.03740    0.00281    0.05556
 23 O     0.00000   -0.02783   -0.01157
 24 O     0.00000   -0.00280    0.76900
 25 Mo   -0.00000    0.00123   -3.09332
 26 Mo    0.00000   -0.00339    2.36238
 27 O     2.47635   -0.00086   -0.42844
 28 O    -2.47635   -0.00086   -0.42844
 29 O    -0.00000    0.01035    2.37153
 30 O     0.00000   -0.00726   -3.02231
 31 Mo   -0.00000    0.20784    0.14712
 32 Mo    0.00000   -0.01347   -0.58640
 33 O     2.62633   -0.02004   -0.21551
 34 O    -2.62633   -0.02004   -0.21551
 35 O    -0.00000    0.06685    2.30697
 36 O     0.00000   -0.01131    0.02906
 37 Mo    0.00000   -0.01111    0.03520
 38 Mo    0.00000   -0.00863    0.00518
 39 O    -0.00465   -0.00078    0.00917
 40 O     0.00465   -0.00078    0.00917
 41 O    -0.00000    0.02381   -0.01535
 42 O    -0.00000    0.00417   -0.00595
 43 Mo    0.00000   -0.02934   -0.00261
 44 Mo    0.00000   -0.00819    0.00462
 45 O     0.03139    0.03626   -0.05343
 46 O    -0.03139    0.03626   -0.05343
 47 O     0.00000   -0.00680    0.01028
 48 O    -0.00000    0.00351    0.76900
 49 Mo    0.00000   -0.00165   -3.08465
 50 Mo   -0.00000    0.00302    2.36386
 51 O     2.46544    0.00005   -0.42984
 52 O    -2.46544    0.00005   -0.42984
 53 O     0.00000   -0.00350    2.36860
 54 O    -0.00000    0.00656   -3.02428
 55 Mo   -0.00000    0.00165    0.38567
 56 Mo   -0.00000    0.00877   -0.58909
 57 O     2.60957    0.00254   -0.24370
 58 O    -2.60957    0.00254   -0.24370
 59 O     0.00000   -0.06167    2.31813
 60 O     0.00000   -0.02767    0.01182
 61 Mo    0.00000   -0.01247    0.00077
 62 Mo    0.00000   -0.02887    0.00118
 63 O     0.00738   -0.01663    0.00043
 64 O    -0.00738   -0.01663    0.00043
 65 O    -0.00000    0.01276   -0.01404
 66 O     0.00000   -0.00068    0.01416
 67 Mo   -0.00000    0.02020    0.00783
 68 Mo    0.00000   -0.02814    0.06151
 69 O     0.00096   -0.00334    0.01580
 70 O    -0.00096   -0.00334    0.01580
 71 O     0.00000   -0.03499   -0.00245
 72 N     0.00000   -0.58123    0.28619
 73 N    -0.00000    0.24247   -0.04560

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    1.441328   24.698057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.231040   25.791098    ( 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  03:37:55  -2.98   +inf  -629.794194    3      1      
iter:   2  03:40:20  -3.47  -3.22  -629.906209    3      1      
iter:   3  03:42:46  -3.80  -2.60  -629.791122    3      1      
iter:   4  03:45:10  -4.17  -3.24  -629.790818    3      1      
iter:   5  03:47:34  -4.43  -3.94  -629.791229    3      1      
iter:   6  03:49:59  -4.58  -3.96  -629.790891    3      1      
iter:   7  03:52:22  -5.04  -4.01  -629.790991    2      1      
iter:   8  03:54:46  -5.18  -4.05  -629.790170    2      1      
iter:   9  03:57:10  -5.49  -4.35  -629.790251    2      1      
iter:  10  03:59:31  -5.79  -4.38  -629.790995    3      1      
iter:  11  04:01:52  -5.91  -4.04  -629.790099    2      1      
iter:  12  04:04:13  -6.28  -4.36  -629.790415    2      1      
iter:  13  04:06:33  -6.57  -4.85  -629.790459    2      1      
iter:  14  04:08:53  -6.81  -4.84  -629.790411    2      1      
iter:  15  04:11:15  -7.07  -5.21  -629.790385    2      1      
iter:  16  04:13:36  -7.48  -5.17  -629.790381    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243570, -44.042122, 0.036127) |e|*Ang

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

Kinetic:       +212.774451
Potential:     -419.784918
External:        +0.000000
XC:            -434.583656
Entropy (-ST):   -1.304405
Local:          +12.455944
--------------------------
Free energy:   -630.442584
Extrapolated:  -629.790381

Fermi level: -4.82519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74438    0.06851
  0   316     -4.69719    0.04835
  0   317     -4.61832    0.02493
  0   318     -4.57815    0.01732

  1   315     -4.92819    0.32752
  1   316     -4.91922    0.31962
  1   317     -4.87068    0.27192
  1   318     -4.83772    0.23613



Forces in eV/Ang:
  0 O    -0.00000    0.00052    0.77057
  1 Mo    0.00000   -0.00661   -3.09285
  2 Mo   -0.00000    0.00005    2.37034
  3 O     2.47715    0.00119   -0.42862
  4 O    -2.47715    0.00119   -0.42862
  5 O    -0.00000    0.00302    2.37538
  6 O     0.00000   -0.00087   -3.05731
  7 Mo    0.00000   -0.19262    0.14762
  8 Mo   -0.00000    0.00154   -0.72530
  9 O     2.62517    0.02472   -0.21575
 10 O    -2.62517    0.02472   -0.21575
 11 O    -0.00000    0.00696    2.33738
 12 O    -0.00000    0.01767    0.01250
 13 Mo    0.00000   -0.00567   -0.01183
 14 Mo   -0.00000    0.02449    0.00308
 15 O     0.01059   -0.00056    0.01822
 16 O    -0.01059   -0.00056    0.01822
 17 O     0.00000   -0.11238   -0.11448
 18 O    -0.00000    0.00344    0.02666
 19 Mo    0.00000   -0.00560    0.00961
 20 Mo   -0.00000    0.46835   -0.04309
 21 O    -0.04002    0.00428    0.06036
 22 O     0.04002    0.00428    0.06036
 23 O     0.00000   -0.02757   -0.00983
 24 O     0.00000   -0.00278    0.76885
 25 Mo   -0.00000    0.00125   -3.09366
 26 Mo    0.00000   -0.00341    2.36172
 27 O     2.47633   -0.00086   -0.42866
 28 O    -2.47633   -0.00086   -0.42866
 29 O    -0.00000    0.01040    2.37140
 30 O     0.00000   -0.00726   -3.02267
 31 Mo   -0.00000    0.20777    0.14702
 32 Mo    0.00000   -0.01357   -0.58704
 33 O     2.62667   -0.02001   -0.21556
 34 O    -2.62667   -0.02001   -0.21556
 35 O    -0.00000    0.06683    2.30707
 36 O     0.00000   -0.01224    0.02989
 37 Mo    0.00000   -0.01126    0.03644
 38 Mo    0.00000   -0.00861    0.00522
 39 O    -0.00464   -0.00070    0.00908
 40 O     0.00464   -0.00070    0.00908
 41 O    -0.00000    0.02445   -0.01637
 42 O    -0.00000    0.00408   -0.00549
 43 Mo    0.00000   -0.02964   -0.00305
 44 Mo    0.00000   -0.00772    0.00376
 45 O     0.03025    0.03577   -0.05399
 46 O    -0.03025    0.03577   -0.05399
 47 O     0.00000   -0.00734    0.01125
 48 O    -0.00000    0.00350    0.76894
 49 Mo    0.00000   -0.00175   -3.08502
 50 Mo   -0.00000    0.00301    2.36320
 51 O     2.46541    0.00005   -0.43007
 52 O    -2.46541    0.00005   -0.43007
 53 O     0.00000   -0.00349    2.36821
 54 O    -0.00000    0.00660   -3.02463
 55 Mo   -0.00000    0.00164    0.38558
 56 Mo   -0.00000    0.00880   -0.58897
 57 O     2.60983    0.00248   -0.24378
 58 O    -2.60983    0.00248   -0.24378
 59 O     0.00000   -0.06162    2.31812
 60 O     0.00000   -0.02787    0.01179
 61 Mo    0.00000   -0.01232    0.00158
 62 Mo    0.00000   -0.02897    0.00109
 63 O     0.00729   -0.01664    0.00040
 64 O    -0.00729   -0.01664    0.00040
 65 O    -0.00000    0.01414   -0.01379
 66 O     0.00000   -0.00039    0.01463
 67 Mo   -0.00000    0.02076    0.00630
 68 Mo    0.00000   -0.02894    0.06130
 69 O     0.00080   -0.00358    0.01659
 70 O    -0.00080   -0.00358    0.01659
 71 O     0.00000   -0.03479   -0.00129
 72 N     0.00000   -0.59256    0.08524
 73 N    -0.00000    0.26718    0.21021

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    1.439390   24.698953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.215302   25.785818    ( 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  04:23:38  -3.20   +inf  -629.796093    3      1      
iter:   2  04:26:06  -3.50  -3.08  -630.029315    4      1      
iter:   3  04:28:32  -3.85  -2.43  -629.788265    3      1      
iter:   4  04:30:56  -4.29  -3.22  -629.787652    3      1      
iter:   5  04:33:20  -4.71  -3.77  -629.787476    3      1      
iter:   6  04:35:45  -4.59  -3.94  -629.786607    3      1      
iter:   7  04:38:11  -5.01  -3.94  -629.787011    2      1      
iter:   8  04:40:35  -5.23  -3.89  -629.786060    2      1      
iter:   9  04:42:59  -5.54  -4.44  -629.785977    2      1      
iter:  10  04:45:23  -6.01  -4.47  -629.786368    2      1      
iter:  11  04:47:47  -5.96  -4.19  -629.785592    3      1      
iter:  12  04:50:13  -6.29  -4.17  -629.786077    2      1      
iter:  13  04:52:39  -6.67  -4.69  -629.785975    2      1      
iter:  14  04:55:00  -7.01  -4.71  -629.785988    2      1      
iter:  15  04:57:22  -7.16  -5.02  -629.785984    2      1      
iter:  16  04:59:43  -7.34  -5.08  -629.785962    2      1      
iter:  17  05:02:04  -7.64  -5.06  -629.786142    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243514, -44.064033, 0.042657) |e|*Ang

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

Kinetic:       +213.362852
Potential:     -420.256153
External:        +0.000000
XC:            -434.697448
Entropy (-ST):   -1.303936
Local:          +12.456575
--------------------------
Free energy:   -630.438110
Extrapolated:  -629.786142

Fermi level: -4.81941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73886    0.06863
  0   316     -4.69084    0.04813
  0   317     -4.61246    0.02491
  0   318     -4.57218    0.01729

  1   315     -4.92206    0.32721
  1   316     -4.91381    0.31996
  1   317     -4.86517    0.27219
  1   318     -4.83144    0.23557



Forces in eV/Ang:
  0 O    -0.00000    0.00052    0.77098
  1 Mo    0.00000   -0.00659   -3.09326
  2 Mo   -0.00000    0.00006    2.36949
  3 O     2.47591    0.00119   -0.42894
  4 O    -2.47591    0.00119   -0.42894
  5 O    -0.00000    0.00302    2.37483
  6 O     0.00000   -0.00088   -3.05802
  7 Mo    0.00000   -0.19262    0.14662
  8 Mo   -0.00000    0.00157   -0.72674
  9 O     2.62493    0.02476   -0.21626
 10 O    -2.62493    0.02476   -0.21626
 11 O    -0.00000    0.00698    2.33732
 12 O    -0.00000    0.01767    0.01228
 13 Mo    0.00000   -0.00619   -0.01390
 14 Mo   -0.00000    0.02450    0.00187
 15 O     0.01074   -0.00039    0.01805
 16 O    -0.01074   -0.00039    0.01805
 17 O     0.00000   -0.11574   -0.11068
 18 O    -0.00000    0.00348    0.02660
 19 Mo    0.00000   -0.00612    0.00562
 20 Mo   -0.00000    0.48038   -0.07350
 21 O    -0.04083    0.00638    0.06163
 22 O     0.04083    0.00638    0.06163
 23 O     0.00000   -0.02733   -0.00572
 24 O     0.00000   -0.00277    0.76926
 25 Mo   -0.00000    0.00124   -3.09408
 26 Mo    0.00000   -0.00343    2.36092
 27 O     2.47509   -0.00086   -0.42897
 28 O    -2.47509   -0.00086   -0.42897
 29 O    -0.00000    0.01040    2.37084
 30 O     0.00000   -0.00713   -3.02348
 31 Mo   -0.00000    0.20777    0.14599
 32 Mo    0.00000   -0.01354   -0.58834
 33 O     2.62646   -0.02004   -0.21605
 34 O    -2.62646   -0.02004   -0.21605
 35 O    -0.00000    0.06688    2.30671
 36 O     0.00000   -0.01259    0.02982
 37 Mo    0.00000   -0.01119    0.03544
 38 Mo    0.00000   -0.00863    0.00337
 39 O    -0.00454   -0.00088    0.00889
 40 O     0.00454   -0.00088    0.00889
 41 O    -0.00000    0.02404   -0.01781
 42 O    -0.00000    0.00381   -0.00459
 43 Mo    0.00000   -0.02965   -0.00616
 44 Mo    0.00000   -0.00653    0.00230
 45 O     0.02854    0.03323   -0.05325
 46 O    -0.02854    0.03323   -0.05325
 47 O     0.00000   -0.00947    0.01293
 48 O    -0.00000    0.00349    0.76936
 49 Mo    0.00000   -0.00176   -3.08543
 50 Mo   -0.00000    0.00303    2.36240
 51 O     2.46417    0.00004   -0.43040
 52 O    -2.46417    0.00004   -0.43040
 53 O     0.00000   -0.00347    2.36758
 54 O    -0.00000    0.00649   -3.02544
 55 Mo   -0.00000    0.00163    0.38464
 56 Mo   -0.00000    0.00875   -0.59008
 57 O     2.60958    0.00246   -0.24429
 58 O    -2.60958    0.00246   -0.24429
 59 O     0.00000   -0.06166    2.31769
 60 O     0.00000   -0.02791    0.01151
 61 Mo    0.00000   -0.01215    0.00101
 62 Mo    0.00000   -0.02897   -0.00055
 63 O     0.00752   -0.01668    0.00027
 64 O    -0.00752   -0.01668    0.00027
 65 O    -0.00000    0.01494   -0.01514
 66 O     0.00000   -0.00006    0.01515
 67 Mo   -0.00000    0.02085    0.00122
 68 Mo    0.00000   -0.03020    0.05822
 69 O     0.00208   -0.00373    0.01599
 70 O    -0.00208   -0.00373    0.01599
 71 O     0.00000   -0.03285    0.00056
 72 N     0.00000   -0.51028   -0.32814
 73 N    -0.00000    0.16982    0.65188

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    1.439238   24.698640    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.198692   25.781499    ( 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  05:11:04  -3.17   +inf  -629.852263    3      1      
iter:   2  05:13:21  -2.68  -2.62  -632.261883    3      1      
iter:   3  05:15:38  -3.03  -1.91  -629.794032    3      1      
iter:   4  05:17:56  -3.66  -3.06  -629.782171    3      1      
iter:   5  05:20:15  -4.15  -3.73  -629.781470    3      1      
iter:   6  05:22:32  -4.39  -3.88  -629.780653    3      1      
iter:   7  05:24:49  -4.74  -4.19  -629.781100    2      1      
iter:   8  05:27:06  -4.93  -4.14  -629.779979    2      1      
iter:   9  05:29:24  -5.33  -3.93  -629.781109    2      1      
iter:  10  05:31:39  -5.56  -4.18  -629.780894    2      1      
iter:  11  05:33:47  -5.84  -4.40  -629.780829    2      1      
iter:  12  05:35:58  -6.12  -4.41  -629.780615    2      1      
iter:  13  05:38:18  -6.37  -4.65  -629.780557    2      1      
iter:  14  05:40:39  -6.71  -4.72  -629.780903    2      1      
iter:  15  05:43:00  -6.74  -4.49  -629.780477    2      1      
iter:  16  05:45:20  -7.11  -4.62  -629.780758    2      1      
iter:  17  05:47:41  -7.34  -4.79  -629.780679    2      1      
iter:  18  05:50:02  -7.69  -5.13  -629.780704    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243517, -44.083892, 0.043622) |e|*Ang

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

Kinetic:       +213.467100
Potential:     -420.336954
External:        +0.000000
XC:            -434.715561
Entropy (-ST):   -1.304122
Local:          +12.456771
--------------------------
Free energy:   -630.432765
Extrapolated:  -629.780704

Fermi level: -4.81826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73752    0.06854
  0   316     -4.69005    0.04827
  0   317     -4.61139    0.02493
  0   318     -4.57098    0.01729

  1   315     -4.92104    0.32733
  1   316     -4.91237    0.31970
  1   317     -4.86396    0.27214
  1   318     -4.83050    0.23581



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77050
  1 Mo    0.00000   -0.00658   -3.09308
  2 Mo   -0.00000    0.00006    2.37045
  3 O     2.47638    0.00120   -0.42875
  4 O    -2.47638    0.00120   -0.42875
  5 O    -0.00000    0.00298    2.37505
  6 O     0.00000   -0.00088   -3.05723
  7 Mo    0.00000   -0.19266    0.14720
  8 Mo   -0.00000    0.00159   -0.72641
  9 O     2.62493    0.02480   -0.21612
 10 O    -2.62493    0.02480   -0.21612
 11 O    -0.00000    0.00696    2.33753
 12 O    -0.00000    0.01780    0.01273
 13 Mo    0.00000   -0.00680   -0.01535
 14 Mo   -0.00000    0.02461    0.00183
 15 O     0.01068   -0.00032    0.01807
 16 O    -0.01068   -0.00032    0.01807
 17 O     0.00000   -0.12058   -0.11149
 18 O    -0.00000    0.00349    0.02635
 19 Mo    0.00000   -0.00694    0.00471
 20 Mo   -0.00000    0.49732   -0.08662
 21 O    -0.04239    0.00666    0.06376
 22 O     0.04239    0.00666    0.06376
 23 O     0.00000   -0.02740   -0.00532
 24 O     0.00000   -0.00277    0.76877
 25 Mo   -0.00000    0.00125   -3.09391
 26 Mo    0.00000   -0.00343    2.36189
 27 O     2.47558   -0.00087   -0.42878
 28 O    -2.47558   -0.00087   -0.42878
 29 O    -0.00000    0.01041    2.37112
 30 O     0.00000   -0.00716   -3.02264
 31 Mo   -0.00000    0.20778    0.14657
 32 Mo    0.00000   -0.01362   -0.58825
 33 O     2.62653   -0.02005   -0.21586
 34 O    -2.62653   -0.02005   -0.21586
 35 O    -0.00000    0.06685    2.30670
 36 O     0.00000   -0.01314    0.03039
 37 Mo    0.00000   -0.01119    0.03572
 38 Mo    0.00000   -0.00882    0.00368
 39 O    -0.00475   -0.00092    0.00877
 40 O     0.00475   -0.00092    0.00877
 41 O    -0.00000    0.02452   -0.01827
 42 O    -0.00000    0.00411   -0.00415
 43 Mo    0.00000   -0.02952   -0.00700
 44 Mo    0.00000   -0.00620    0.00142
 45 O     0.02720    0.03300   -0.05340
 46 O    -0.02720    0.03300   -0.05340
 47 O     0.00000   -0.00858    0.01224
 48 O    -0.00000    0.00350    0.76892
 49 Mo    0.00000   -0.00181   -3.08527
 50 Mo   -0.00000    0.00302    2.36339
 51 O     2.46465    0.00004   -0.43021
 52 O    -2.46465    0.00004   -0.43021
 53 O     0.00000   -0.00345    2.36773
 54 O    -0.00000    0.00656   -3.02458
 55 Mo   -0.00000    0.00162    0.38512
 56 Mo   -0.00000    0.00880   -0.58962
 57 O     2.60966    0.00243   -0.24414
 58 O    -2.60966    0.00243   -0.24414
 59 O     0.00000   -0.06160    2.31758
 60 O     0.00000   -0.02803    0.01163
 61 Mo    0.00000   -0.01205    0.00117
 62 Mo    0.00000   -0.02885   -0.00029
 63 O     0.00779   -0.01672    0.00016
 64 O    -0.00779   -0.01672    0.00016
 65 O    -0.00000    0.01538   -0.01504
 66 O     0.00000   -0.00025    0.01576
 67 Mo   -0.00000    0.02129    0.00011
 68 Mo    0.00000   -0.02993    0.05794
 69 O     0.00231   -0.00389    0.01625
 70 O    -0.00231   -0.00389    0.01625
 71 O     0.00000   -0.03366    0.00001
 72 N     0.00000   -0.51817   -0.38270
 73 N    -0.00000    0.18073    0.65134

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    1.435272   24.698799    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.184190   25.777563    ( 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  05:58:51  -3.28   +inf  -629.807087    3      1      
iter:   2  06:01:18  -3.05  -2.80  -630.819671    3      1      
iter:   3  06:03:43  -3.39  -2.10  -629.778050    3      1      
iter:   4  06:06:06  -4.12  -3.73  -629.778396    2      1      
iter:   5  06:08:30  -4.47  -3.94  -629.777919    3      1      
iter:   6  06:10:58  -4.76  -3.79  -629.778154    2      1      
iter:   7  06:13:24  -4.96  -4.13  -629.778304    3      1      
iter:   8  06:15:48  -5.07  -4.03  -629.776939    3      1      
iter:   9  06:18:12  -5.64  -3.77  -629.778219    3      1      
iter:  10  06:20:37  -5.93  -4.16  -629.777869    2      1      
iter:  11  06:23:03  -6.07  -4.57  -629.777545    2      1      
iter:  12  06:25:28  -6.31  -4.45  -629.777622    2      1      
iter:  13  06:27:48  -6.67  -4.45  -629.777735    2      1      
iter:  14  06:30:08  -6.87  -4.86  -629.777596    2      1      
iter:  15  06:32:29  -7.03  -4.67  -629.777854    2      1      
iter:  16  06:34:50  -7.54  -4.78  -629.777814    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243515, -44.105259, 0.046098) |e|*Ang

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

Kinetic:       +213.765349
Potential:     -420.575522
External:        +0.000000
XC:            -434.772988
Entropy (-ST):   -1.304040
Local:          +12.457366
--------------------------
Free energy:   -630.429834
Extrapolated:  -629.777814

Fermi level: -4.81586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73515    0.06856
  0   316     -4.68762    0.04825
  0   317     -4.60902    0.02494
  0   318     -4.56861    0.01729

  1   315     -4.91864    0.32733
  1   316     -4.90996    0.31969
  1   317     -4.86158    0.27216
  1   318     -4.82808    0.23578



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77030
  1 Mo    0.00000   -0.00658   -3.09280
  2 Mo   -0.00000    0.00006    2.37023
  3 O     2.47673    0.00119   -0.42881
  4 O    -2.47673    0.00119   -0.42881
  5 O    -0.00000    0.00299    2.37499
  6 O     0.00000   -0.00089   -3.05715
  7 Mo    0.00000   -0.19270    0.14682
  8 Mo   -0.00000    0.00161   -0.72661
  9 O     2.62495    0.02476   -0.21621
 10 O    -2.62495    0.02476   -0.21621
 11 O    -0.00000    0.00697    2.33762
 12 O    -0.00000    0.01779    0.01298
 13 Mo    0.00000   -0.00669   -0.01544
 14 Mo   -0.00000    0.02462    0.00198
 15 O     0.01073   -0.00030    0.01792
 16 O    -0.01073   -0.00030    0.01792
 17 O     0.00000   -0.12172   -0.11076
 18 O    -0.00000    0.00351    0.02640
 19 Mo    0.00000   -0.00717    0.00302
 20 Mo   -0.00000    0.50367   -0.10175
 21 O    -0.04295    0.00710    0.06521
 22 O     0.04295    0.00710    0.06521
 23 O     0.00000   -0.02685   -0.00403
 24 O     0.00000   -0.00277    0.76856
 25 Mo   -0.00000    0.00126   -3.09364
 26 Mo    0.00000   -0.00341    2.36171
 27 O     2.47592   -0.00085   -0.42883
 28 O    -2.47592   -0.00085   -0.42883
 29 O    -0.00000    0.01042    2.37108
 30 O     0.00000   -0.00711   -3.02254
 31 Mo   -0.00000    0.20781    0.14619
 32 Mo    0.00000   -0.01357   -0.58843
 33 O     2.62656   -0.02002   -0.21595
 34 O    -2.62656   -0.02002   -0.21595
 35 O    -0.00000    0.06687    2.30675
 36 O     0.00000   -0.01319    0.03048
 37 Mo    0.00000   -0.01124    0.03586
 38 Mo    0.00000   -0.00888    0.00397
 39 O    -0.00471   -0.00093    0.00863
 40 O     0.00471   -0.00093    0.00863
 41 O    -0.00000    0.02452   -0.01862
 42 O    -0.00000    0.00393   -0.00369
 43 Mo    0.00000   -0.02961   -0.00723
 44 Mo    0.00000   -0.00605    0.00254
 45 O     0.02512    0.03167   -0.05005
 46 O    -0.02512    0.03167   -0.05005
 47 O     0.00000   -0.00889    0.01339
 48 O    -0.00000    0.00350    0.76871
 49 Mo    0.00000   -0.00181   -3.08499
 50 Mo   -0.00000    0.00300    2.36321
 51 O     2.46497    0.00004   -0.43026
 52 O    -2.46497    0.00004   -0.43026
 53 O     0.00000   -0.00345    2.36768
 54 O    -0.00000    0.00653   -3.02447
 55 Mo   -0.00000    0.00161    0.38478
 56 Mo   -0.00000    0.00875   -0.58979
 57 O     2.60968    0.00243   -0.24422
 58 O    -2.60968    0.00243   -0.24422
 59 O     0.00000   -0.06161    2.31760
 60 O     0.00000   -0.02814    0.01175
 61 Mo    0.00000   -0.01195    0.00177
 62 Mo    0.00000   -0.02879    0.00009
 63 O     0.00782   -0.01675    0.00006
 64 O    -0.00782   -0.01675    0.00006
 65 O    -0.00000    0.01523   -0.01534
 66 O     0.00000   -0.00011    0.01619
 67 Mo   -0.00000    0.02155   -0.00124
 68 Mo    0.00000   -0.03108    0.05501
 69 O     0.00232   -0.00417    0.01728
 70 O    -0.00232   -0.00417    0.01728
 71 O     0.00000   -0.03355    0.00113
 72 N     0.00000   -0.44374   -0.59460
 73 N    -0.00000    0.13279    0.88557

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    1.431352   24.698971    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.168702   25.774435    ( 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  06:44:08  -3.26   +inf  -629.785120    3      1      
iter:   2  06:46:33  -3.31  -2.95  -630.313671    3      1      
iter:   3  06:48:59  -3.61  -2.25  -629.774909    3      1      
iter:   4  06:51:24  -4.30  -4.03  -629.774593    2      1      
iter:   5  06:53:50  -4.60  -4.11  -629.774963    2      1      
iter:   6  06:56:16  -4.83  -3.96  -629.774837    3      1      
iter:   7  06:58:42  -5.07  -4.02  -629.774830    2      1      
iter:   8  07:01:06  -5.41  -4.19  -629.774657    2      1      
iter:   9  07:03:30  -5.75  -4.54  -629.774722    2      1      
iter:  10  07:05:57  -5.97  -4.57  -629.774272    2      1      
iter:  11  07:08:23  -6.52  -4.30  -629.774572    2      1      
iter:  12  07:10:47  -6.65  -4.78  -629.774484    2      1      
iter:  13  07:13:11  -6.86  -4.58  -629.774569    2      1      
iter:  14  07:15:30  -7.11  -4.88  -629.774623    2      1      
iter:  15  07:17:51  -7.32  -4.98  -629.774698    2      1      
iter:  16  07:20:11  -7.36  -4.81  -629.774458    2      1      
iter:  17  07:22:32  -7.48  -4.76  -629.774659    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243478, -44.127730, 0.047201) |e|*Ang

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

Kinetic:       +213.881791
Potential:     -420.669556
External:        +0.000000
XC:            -434.793229
Entropy (-ST):   -1.303998
Local:          +12.458334
--------------------------
Free energy:   -630.426658
Extrapolated:  -629.774659

Fermi level: -4.81479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73416    0.06860
  0   316     -4.68648    0.04823
  0   317     -4.60797    0.02494
  0   318     -4.56765    0.01731

  1   315     -4.91761    0.32737
  1   316     -4.90888    0.31969
  1   317     -4.86056    0.27222
  1   318     -4.82690    0.23566



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77069
  1 Mo    0.00000   -0.00658   -3.09323
  2 Mo   -0.00000    0.00006    2.36995
  3 O     2.47638    0.00120   -0.42918
  4 O    -2.47638    0.00120   -0.42918
  5 O    -0.00000    0.00297    2.37486
  6 O     0.00000   -0.00089   -3.05763
  7 Mo    0.00000   -0.19265    0.14666
  8 Mo   -0.00000    0.00163   -0.72710
  9 O     2.62506    0.02477   -0.21663
 10 O    -2.62506    0.02477   -0.21663
 11 O    -0.00000    0.00697    2.33759
 12 O    -0.00000    0.01788    0.01309
 13 Mo    0.00000   -0.00700   -0.01571
 14 Mo   -0.00000    0.02461    0.00155
 15 O     0.01075   -0.00030    0.01803
 16 O    -0.01075   -0.00030    0.01803
 17 O     0.00000   -0.12339   -0.10963
 18 O    -0.00000    0.00337    0.02684
 19 Mo    0.00000   -0.00738    0.00257
 20 Mo   -0.00000    0.50726   -0.11175
 21 O    -0.04320    0.00729    0.06423
 22 O     0.04320    0.00729    0.06423
 23 O     0.00000   -0.02700   -0.00316
 24 O     0.00000   -0.00277    0.76894
 25 Mo   -0.00000    0.00126   -3.09407
 26 Mo    0.00000   -0.00342    2.36142
 27 O     2.47558   -0.00086   -0.42921
 28 O    -2.47558   -0.00086   -0.42921
 29 O    -0.00000    0.01042    2.37092
 30 O     0.00000   -0.00705   -3.02307
 31 Mo   -0.00000    0.20776    0.14604
 32 Mo    0.00000   -0.01358   -0.58885
 33 O     2.62671   -0.02004   -0.21636
 34 O    -2.62671   -0.02004   -0.21636
 35 O    -0.00000    0.06691    2.30669
 36 O     0.00000   -0.01339    0.03060
 37 Mo    0.00000   -0.01095    0.03585
 38 Mo    0.00000   -0.00874    0.00325
 39 O    -0.00475   -0.00094    0.00870
 40 O     0.00475   -0.00094    0.00870
 41 O    -0.00000    0.02416   -0.01825
 42 O    -0.00000    0.00378   -0.00337
 43 Mo    0.00000   -0.02949   -0.00776
 44 Mo    0.00000   -0.00558    0.00017
 45 O     0.02394    0.03083   -0.05057
 46 O    -0.02394    0.03083   -0.05057
 47 O     0.00000   -0.00902    0.01300
 48 O    -0.00000    0.00349    0.76910
 49 Mo    0.00000   -0.00182   -3.08543
 50 Mo   -0.00000    0.00301    2.36293
 51 O     2.46464    0.00004   -0.43063
 52 O    -2.46464    0.00004   -0.43063
 53 O     0.00000   -0.00346    2.36750
 54 O    -0.00000    0.00648   -3.02501
 55 Mo   -0.00000    0.00161    0.38461
 56 Mo   -0.00000    0.00877   -0.59015
 57 O     2.60981    0.00242   -0.24462
 58 O    -2.60981    0.00242   -0.24462
 59 O     0.00000   -0.06164    2.31747
 60 O     0.00000   -0.02822    0.01183
 61 Mo    0.00000   -0.01174    0.00164
 62 Mo    0.00000   -0.02887   -0.00049
 63 O     0.00777   -0.01678   -0.00002
 64 O    -0.00777   -0.01678   -0.00002
 65 O    -0.00000    0.01534   -0.01503
 66 O     0.00000    0.00014    0.01634
 67 Mo   -0.00000    0.02141   -0.00206
 68 Mo    0.00000   -0.03023    0.05403
 69 O     0.00261   -0.00423    0.01643
 70 O    -0.00261   -0.00423    0.01643
 71 O     0.00000   -0.03323    0.00108
 72 N     0.00000   -0.43833   -0.67268
 73 N    -0.00000    0.11879    1.03109

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    1.426641   24.699247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.153663   25.771866    ( 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  07:31:52  -3.28   +inf  -629.783876    3      1      
iter:   2  07:34:18  -3.28  -2.94  -630.370297    3      1      
iter:   3  07:36:43  -3.57  -2.24  -629.774003    3      1      
iter:   4  07:39:07  -4.25  -3.59  -629.773172    3      1      
iter:   5  07:41:32  -4.65  -4.10  -629.772830    2      1      
iter:   6  07:43:58  -4.79  -4.26  -629.772494    2      1      
iter:   7  07:46:25  -5.01  -4.21  -629.772850    2      1      
iter:   8  07:48:51  -5.34  -4.30  -629.771987    2      1      
iter:   9  07:51:11  -5.84  -4.02  -629.772863    2      1      
iter:  10  07:53:28  -6.18  -4.42  -629.772731    2      1      
iter:  11  07:55:45  -6.36  -4.71  -629.772689    2      1      
iter:  12  07:57:59  -6.61  -4.75  -629.772596    2      1      
iter:  13  08:00:07  -6.95  -4.65  -629.772615    2      1      
iter:  14  08:02:12  -7.08  -4.91  -629.772726    2      1      
iter:  15  08:04:16  -7.47  -5.06  -629.772603    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243475, -44.150978, 0.046969) |e|*Ang

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

Kinetic:       +213.931412
Potential:     -420.708881
External:        +0.000000
XC:            -434.801778
Entropy (-ST):   -1.304288
Local:          +12.458788
--------------------------
Free energy:   -630.424747
Extrapolated:  -629.772603

Fermi level: -4.81437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73341    0.06844
  0   316     -4.68664    0.04845
  0   317     -4.60765    0.02496
  0   318     -4.56716    0.01730

  1   315     -4.91743    0.32757
  1   316     -4.90802    0.31929
  1   317     -4.85999    0.27205
  1   318     -4.82694    0.23617



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77035
  1 Mo    0.00000   -0.00659   -3.09196
  2 Mo   -0.00000    0.00006    2.37249
  3 O     2.47769    0.00119   -0.42845
  4 O    -2.47769    0.00119   -0.42845
  5 O    -0.00000    0.00297    2.37592
  6 O     0.00000   -0.00090   -3.05659
  7 Mo    0.00000   -0.19264    0.14667
  8 Mo   -0.00000    0.00163   -0.72620
  9 O     2.62502    0.02477   -0.21626
 10 O    -2.62502    0.02477   -0.21626
 11 O    -0.00000    0.00698    2.33774
 12 O    -0.00000    0.01784    0.01388
 13 Mo    0.00000   -0.00673   -0.01585
 14 Mo   -0.00000    0.02469    0.00217
 15 O     0.01045   -0.00038    0.01818
 16 O    -0.01045   -0.00038    0.01818
 17 O     0.00000   -0.12396   -0.11040
 18 O    -0.00000    0.00363    0.02678
 19 Mo    0.00000   -0.00744    0.00335
 20 Mo   -0.00000    0.50705   -0.11311
 21 O    -0.04457    0.00689    0.06689
 22 O     0.04457    0.00689    0.06689
 23 O     0.00000   -0.02740   -0.00406
 24 O     0.00000   -0.00277    0.76859
 25 Mo   -0.00000    0.00127   -3.09281
 26 Mo    0.00000   -0.00341    2.36393
 27 O     2.47689   -0.00085   -0.42847
 28 O    -2.47689   -0.00085   -0.42847
 29 O    -0.00000    0.01041    2.37200
 30 O     0.00000   -0.00714   -3.02199
 31 Mo   -0.00000    0.20775    0.14603
 32 Mo    0.00000   -0.01365   -0.58812
 33 O     2.62670   -0.02003   -0.21599
 34 O    -2.62670   -0.02003   -0.21599
 35 O    -0.00000    0.06683    2.30681
 36 O     0.00000   -0.01354    0.03105
 37 Mo    0.00000   -0.01088    0.03568
 38 Mo    0.00000   -0.00894    0.00448
 39 O    -0.00507   -0.00083    0.00893
 40 O     0.00507   -0.00083    0.00893
 41 O    -0.00000    0.02424   -0.01780
 42 O    -0.00000    0.00340   -0.00368
 43 Mo    0.00000   -0.02985   -0.00787
 44 Mo    0.00000   -0.00476    0.00037
 45 O     0.02272    0.03017   -0.04807
 46 O    -0.02272    0.03017   -0.04807
 47 O     0.00000   -0.00847    0.01270
 48 O    -0.00000    0.00349    0.76876
 49 Mo    0.00000   -0.00182   -3.08419
 50 Mo   -0.00000    0.00299    2.36544
 51 O     2.46596    0.00003   -0.42990
 52 O    -2.46596    0.00003   -0.42990
 53 O     0.00000   -0.00345    2.36856
 54 O    -0.00000    0.00657   -3.02394
 55 Mo   -0.00000    0.00160    0.38458
 56 Mo   -0.00000    0.00885   -0.58943
 57 O     2.60982    0.00242   -0.24428
 58 O    -2.60982    0.00242   -0.24428
 59 O     0.00000   -0.06155    2.31760
 60 O     0.00000   -0.02815    0.01232
 61 Mo    0.00000   -0.01174    0.00209
 62 Mo    0.00000   -0.02870    0.00060
 63 O     0.00733   -0.01682   -0.00007
 64 O    -0.00733   -0.01682   -0.00007
 65 O    -0.00000    0.01480   -0.01560
 66 O     0.00000    0.00026    0.01607
 67 Mo   -0.00000    0.02203   -0.00121
 68 Mo    0.00000   -0.02878    0.05494
 69 O     0.00192   -0.00432    0.01762
 70 O    -0.00192   -0.00432    0.01762
 71 O     0.00000   -0.03323    0.00160
 72 N     0.00000   -0.43195   -0.72073
 73 N    -0.00000    0.06933    1.01444

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    1.419950   24.699688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.139990   25.769735    ( 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  08:17:50  -3.31   +inf  -629.794491    3      1      
iter:   2  08:20:14  -3.45  -3.00  -630.095232    3      1      
iter:   3  08:22:39  -3.73  -2.31  -629.775676    3      1      
iter:   4  08:25:05  -4.44  -3.46  -629.772435    3      1      
iter:   5  08:27:30  -4.91  -4.04  -629.772433    3      1      
iter:   6  08:29:55  -4.97  -4.25  -629.771797    3      1      
iter:   7  08:32:19  -5.08  -4.22  -629.772355    2      1      
iter:   8  08:34:42  -5.71  -4.21  -629.771864    2      1      
iter:   9  08:37:06  -6.10  -4.42  -629.772031    2      1      
iter:  10  08:39:30  -6.24  -4.73  -629.772114    2      1      
iter:  11  08:41:51  -6.43  -4.62  -629.771783    2      1      
iter:  12  08:44:12  -6.94  -4.39  -629.771909    2      1      
iter:  13  08:46:33  -6.99  -4.84  -629.772020    2      1      
iter:  14  08:48:54  -7.17  -5.01  -629.771946    2      1      
iter:  15  08:51:14  -7.49  -4.91  -629.772061    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243471, -44.174843, 0.048618) |e|*Ang

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

Kinetic:       +214.046285
Potential:     -420.799446
External:        +0.000000
XC:            -434.826075
Entropy (-ST):   -1.303960
Local:          +12.459155
--------------------------
Free energy:   -630.424041
Extrapolated:  -629.772061

Fermi level: -4.81341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73276    0.06858
  0   316     -4.68514    0.04824
  0   317     -4.60660    0.02494
  0   318     -4.56622    0.01730

  1   315     -4.91623    0.32736
  1   316     -4.90745    0.31963
  1   317     -4.85920    0.27223
  1   318     -4.82552    0.23566



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77014
  1 Mo    0.00000   -0.00660   -3.09248
  2 Mo   -0.00000    0.00006    2.36948
  3 O     2.47652    0.00121   -0.42892
  4 O    -2.47652    0.00121   -0.42892
  5 O    -0.00000    0.00298    2.37523
  6 O     0.00000   -0.00091   -3.05764
  7 Mo    0.00000   -0.19257    0.14749
  8 Mo   -0.00000    0.00164   -0.72618
  9 O     2.62500    0.02477   -0.21582
 10 O    -2.62500    0.02477   -0.21582
 11 O    -0.00000    0.00698    2.33758
 12 O    -0.00000    0.01785    0.01366
 13 Mo    0.00000   -0.00652   -0.01503
 14 Mo   -0.00000    0.02462    0.00222
 15 O     0.01058   -0.00030    0.01851
 16 O    -0.01058   -0.00030    0.01851
 17 O     0.00000   -0.12282   -0.10976
 18 O    -0.00000    0.00349    0.02695
 19 Mo    0.00000   -0.00748    0.00147
 20 Mo   -0.00000    0.50444   -0.11896
 21 O    -0.04354    0.00694    0.06473
 22 O     0.04354    0.00694    0.06473
 23 O     0.00000   -0.02680   -0.00312
 24 O     0.00000   -0.00276    0.76838
 25 Mo   -0.00000    0.00127   -3.09334
 26 Mo    0.00000   -0.00343    2.36095
 27 O     2.47572   -0.00086   -0.42894
 28 O    -2.47572   -0.00086   -0.42894
 29 O    -0.00000    0.01038    2.37129
 30 O     0.00000   -0.00704   -3.02310
 31 Mo   -0.00000    0.20769    0.14686
 32 Mo    0.00000   -0.01356   -0.58780
 33 O     2.62668   -0.02006   -0.21556
 34 O    -2.62668   -0.02006   -0.21556
 35 O    -0.00000    0.06687    2.30668
 36 O     0.00000   -0.01347    0.03072
 37 Mo    0.00000   -0.01051    0.03546
 38 Mo    0.00000   -0.00871    0.00395
 39 O    -0.00490   -0.00094    0.00934
 40 O     0.00490   -0.00094    0.00934
 41 O    -0.00000    0.02396   -0.01841
 42 O    -0.00000    0.00350   -0.00323
 43 Mo    0.00000   -0.02977   -0.00783
 44 Mo    0.00000   -0.00516    0.00269
 45 O     0.02092    0.02860   -0.04562
 46 O    -0.02092    0.02860   -0.04562
 47 O     0.00000   -0.00939    0.01318
 48 O    -0.00000    0.00349    0.76852
 49 Mo    0.00000   -0.00179   -3.08468
 50 Mo   -0.00000    0.00302    2.36247
 51 O     2.46479    0.00003   -0.43036
 52 O    -2.46479    0.00003   -0.43036
 53 O     0.00000   -0.00344    2.36791
 54 O    -0.00000    0.00648   -3.02506
 55 Mo   -0.00000    0.00158    0.38545
 56 Mo   -0.00000    0.00878   -0.58928
 57 O     2.60976    0.00243   -0.24386
 58 O    -2.60976    0.00243   -0.24386
 59 O     0.00000   -0.06158    2.31740
 60 O     0.00000   -0.02818    0.01226
 61 Mo    0.00000   -0.01150    0.00251
 62 Mo    0.00000   -0.02888    0.00029
 63 O     0.00747   -0.01686    0.00056
 64 O    -0.00747   -0.01686    0.00056
 65 O    -0.00000    0.01425   -0.01616
 66 O     0.00000    0.00017    0.01628
 67 Mo   -0.00000    0.02170   -0.00313
 68 Mo    0.00000   -0.02973    0.05230
 69 O     0.00255   -0.00450    0.01707
 70 O    -0.00255   -0.00450    0.01707
 71 O     0.00000   -0.03239    0.00214
 72 N     0.00000   -0.38339   -0.83033
 73 N    -0.00000    0.04958    1.12473

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    1.410085   24.701039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.127117   25.768850    ( 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  09:07:46  -3.26   +inf  -629.797416    3      1      
iter:   2  09:10:10  -3.10  -2.83  -630.728153    3      1      
iter:   3  09:12:33  -3.42  -2.13  -629.774189    3      1      
iter:   4  09:14:59  -4.17  -3.71  -629.773575    3      1      
iter:   5  09:17:25  -4.58  -3.79  -629.773754    3      1      
iter:   6  09:19:51  -4.84  -4.02  -629.773438    3      1      
iter:   7  09:22:16  -5.00  -4.08  -629.773472    2      1      
iter:   8  09:24:40  -5.20  -4.09  -629.772577    2      1      
iter:   9  09:27:04  -5.82  -4.06  -629.773586    2      1      
iter:  10  09:29:29  -6.07  -4.16  -629.773197    2      1      
iter:  11  09:31:53  -6.24  -4.57  -629.773045    2      1      
iter:  12  09:34:18  -6.35  -4.51  -629.772934    2      1      
iter:  13  09:36:41  -6.68  -4.45  -629.773039    2      1      
iter:  14  09:39:03  -6.83  -4.81  -629.772995    2      1      
iter:  15  09:41:26  -6.99  -4.73  -629.773249    2      1      
iter:  16  09:43:47  -7.47  -4.70  -629.773160    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243475, -44.201234, 0.050437) |e|*Ang

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

Kinetic:       +214.266399
Potential:     -420.978212
External:        +0.000000
XC:            -434.868935
Entropy (-ST):   -1.303873
Local:          +12.459524
--------------------------
Free energy:   -630.425097
Extrapolated:  -629.773160

Fermi level: -4.81159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73089    0.06856
  0   316     -4.68337    0.04826
  0   317     -4.60482    0.02495
  0   318     -4.56431    0.01729

  1   315     -4.91438    0.32734
  1   316     -4.90563    0.31964
  1   317     -4.85739    0.27224
  1   318     -4.82379    0.23576



Forces in eV/Ang:
  0 O    -0.00000    0.00053    0.77024
  1 Mo    0.00000   -0.00666   -3.09240
  2 Mo   -0.00000    0.00004    2.37081
  3 O     2.47685    0.00119   -0.42866
  4 O    -2.47685    0.00119   -0.42866
  5 O    -0.00000    0.00301    2.37518
  6 O     0.00000   -0.00092   -3.05700
  7 Mo    0.00000   -0.19264    0.14668
  8 Mo   -0.00000    0.00163   -0.72667
  9 O     2.62490    0.02476   -0.21605
 10 O    -2.62490    0.02476   -0.21605
 11 O    -0.00000    0.00700    2.33781
 12 O    -0.00000    0.01775    0.01335
 13 Mo    0.00000   -0.00561   -0.01418
 14 Mo   -0.00000    0.02449    0.00172
 15 O     0.01059   -0.00025    0.01813
 16 O    -0.01059   -0.00025    0.01813
 17 O     0.00000   -0.11867   -0.10592
 18 O    -0.00000    0.00334    0.02653
 19 Mo    0.00000   -0.00760    0.00002
 20 Mo   -0.00000    0.48912   -0.12308
 21 O    -0.04270    0.00682    0.06281
 22 O     0.04270    0.00682    0.06281
 23 O     0.00000   -0.02621   -0.00168
 24 O     0.00000   -0.00276    0.76849
 25 Mo   -0.00000    0.00128   -3.09326
 26 Mo    0.00000   -0.00340    2.36231
 27 O     2.47604   -0.00084   -0.42869
 28 O    -2.47604   -0.00084   -0.42869
 29 O    -0.00000    0.01035    2.37118
 30 O     0.00000   -0.00707   -3.02239
 31 Mo   -0.00000    0.20780    0.14605
 32 Mo    0.00000   -0.01348   -0.58797
 33 O     2.62656   -0.02011   -0.21585
 34 O    -2.62656   -0.02011   -0.21585
 35 O    -0.00000    0.06688    2.30680
 36 O     0.00000   -0.01309    0.03017
 37 Mo    0.00000   -0.01013    0.03391
 38 Mo    0.00000   -0.00876    0.00350
 39 O    -0.00481   -0.00101    0.00915
 40 O     0.00481   -0.00101    0.00915
 41 O    -0.00000    0.02324   -0.01797
 42 O    -0.00000    0.00334   -0.00282
 43 Mo    0.00000   -0.02936   -0.00767
 44 Mo    0.00000   -0.00515    0.00402
 45 O     0.01789    0.02644   -0.04059
 46 O    -0.01789    0.02644   -0.04059
 47 O     0.00000   -0.00950    0.01378
 48 O    -0.00000    0.00348    0.76858
 49 Mo    0.00000   -0.00172   -3.08462
 50 Mo   -0.00000    0.00301    2.36383
 51 O     2.46510    0.00003   -0.43012
 52 O    -2.46510    0.00003   -0.43012
 53 O     0.00000   -0.00347    2.36795
 54 O    -0.00000    0.00649   -3.02437
 55 Mo   -0.00000    0.00156    0.38467
 56 Mo   -0.00000    0.00875   -0.58995
 57 O     2.60970    0.00247   -0.24412
 58 O    -2.60970    0.00247   -0.24412
 59 O     0.00000   -0.06158    2.31756
 60 O     0.00000   -0.02804    0.01236
 61 Mo    0.00000   -0.01139    0.00212
 62 Mo    0.00000   -0.02870    0.00019
 63 O     0.00758   -0.01688    0.00020
 64 O    -0.00758   -0.01688    0.00020
 65 O    -0.00000    0.01329   -0.01671
 66 O     0.00000    0.00017    0.01644
 67 Mo   -0.00000    0.02143   -0.00403
 68 Mo    0.00000   -0.03014    0.04901
 69 O     0.00256   -0.00475    0.01736
 70 O    -0.00256   -0.00475    0.01736
 71 O     0.00000   -0.03230    0.00289
 72 N     0.00000   -0.27917   -1.00660
 73 N     0.00000    0.00108    1.31148

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    1.403318   24.701658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.112296   25.768034    ( 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  09:53:06  -3.26   +inf  -629.773924    3      1      
iter:   2  09:55:33  -3.71  -3.20  -629.948577    3      1      
iter:   3  09:57:58  -4.02  -2.51  -629.773839    3      1      
iter:   4  10:00:22  -4.61  -4.00  -629.773126    2      1      
iter:   5  10:02:46  -4.83  -3.95  -629.772780    3      1      
iter:   6  10:05:10  -4.98  -3.89  -629.773204    3      1      
iter:   7  10:07:36  -5.36  -4.42  -629.772934    2      1      
iter:   8  10:10:01  -5.64  -4.31  -629.773268    2      1      
iter:   9  10:12:27  -6.04  -4.66  -629.773263    2      1      
iter:  10  10:14:53  -6.42  -4.68  -629.773146    2      1      
iter:  11  10:17:18  -6.74  -4.82  -629.773372    2      1      
iter:  12  10:19:39  -6.85  -4.48  -629.773013    2      1      
iter:  13  10:22:01  -7.20  -4.65  -629.773206    2      1      
iter:  14  10:24:22  -7.47  -4.86  -629.773114    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243447, -44.228657, 0.049346) |e|*Ang

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

Kinetic:       +214.147056
Potential:     -420.882738
External:        +0.000000
XC:            -434.844746
Entropy (-ST):   -1.304149
Local:          +12.459388
--------------------------
Free energy:   -630.425189
Extrapolated:  -629.773114

Fermi level: -4.81233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73149    0.06849
  0   316     -4.68455    0.04843
  0   317     -4.60568    0.02497
  0   318     -4.56531    0.01733

  1   315     -4.91545    0.32761
  1   316     -4.90606    0.31935
  1   317     -4.85802    0.27212
  1   318     -4.82481    0.23607



Forces in eV/Ang:
  0 O    -0.00000    0.00052    0.77009
  1 Mo    0.00000   -0.00668   -3.09198
  2 Mo   -0.00000    0.00003    2.37118
  3 O     2.47763    0.00122   -0.42845
  4 O    -2.47763    0.00122   -0.42845
  5 O    -0.00000    0.00298    2.37610
  6 O     0.00000   -0.00095   -3.05644
  7 Mo    0.00000   -0.19258    0.14800
  8 Mo   -0.00000    0.00164   -0.72575
  9 O     2.62527    0.02469   -0.21577
 10 O    -2.62527    0.02469   -0.21577
 11 O    -0.00000    0.00702    2.33825
 12 O    -0.00000    0.01783    0.01403
 13 Mo    0.00000   -0.00538   -0.01279
 14 Mo   -0.00000    0.02453    0.00193
 15 O     0.01039   -0.00025    0.01833
 16 O    -0.01039   -0.00025    0.01833
 17 O     0.00000   -0.11791   -0.10368
 18 O    -0.00000    0.00316    0.02631
 19 Mo    0.00000   -0.00713    0.00112
 20 Mo   -0.00000    0.48502   -0.12312
 21 O    -0.04260    0.00560    0.06087
 22 O     0.04260    0.00560    0.06087
 23 O     0.00000   -0.02624   -0.00259
 24 O     0.00000   -0.00276    0.76833
 25 Mo   -0.00000    0.00128   -3.09285
 26 Mo    0.00000   -0.00342    2.36266
 27 O     2.47680   -0.00087   -0.42849
 28 O    -2.47680   -0.00087   -0.42849
 29 O    -0.00000    0.01037    2.37207
 30 O     0.00000   -0.00713   -3.02185
 31 Mo   -0.00000    0.20772    0.14742
 32 Mo    0.00000   -0.01347   -0.58700
 33 O     2.62695   -0.02008   -0.21554
 34 O    -2.62695   -0.02008   -0.21554
 35 O    -0.00000    0.06683    2.30723
 36 O     0.00000   -0.01313    0.03042
 37 Mo    0.00000   -0.00969    0.03438
 38 Mo    0.00000   -0.00864    0.00420
 39 O    -0.00500   -0.00094    0.00935
 40 O     0.00500   -0.00094    0.00935
 41 O    -0.00000    0.02279   -0.01655
 42 O    -0.00000    0.00348   -0.00338
 43 Mo    0.00000   -0.02985   -0.00583
 44 Mo    0.00000   -0.00502    0.00235
 45 O     0.01633    0.02616   -0.03979
 46 O    -0.01633    0.02616   -0.03979
 47 O     0.00000   -0.00842    0.01309
 48 O    -0.00000    0.00349    0.76842
 49 Mo    0.00000   -0.00170   -3.08420
 50 Mo   -0.00000    0.00304    2.36421
 51 O     2.46590    0.00002   -0.42990
 52 O    -2.46590    0.00002   -0.42990
 53 O     0.00000   -0.00348    2.36886
 54 O    -0.00000    0.00655   -3.02382
 55 Mo   -0.00000    0.00157    0.38591
 56 Mo   -0.00000    0.00877   -0.58923
 57 O     2.61003    0.00250   -0.24385
 58 O    -2.61003    0.00250   -0.24385
 59 O     0.00000   -0.06154    2.31786
 60 O     0.00000   -0.02802    0.01272
 61 Mo    0.00000   -0.01135    0.00287
 62 Mo    0.00000   -0.02883    0.00096
 63 O     0.00702   -0.01696    0.00022
 64 O    -0.00702   -0.01696    0.00022
 65 O    -0.00000    0.01273   -0.01530
 66 O     0.00000    0.00003    0.01605
 67 Mo   -0.00000    0.02154   -0.00156
 68 Mo    0.00000   -0.02925    0.04570
 69 O     0.00186   -0.00480    0.01737
 70 O    -0.00186   -0.00480    0.01737
 71 O     0.00000   -0.03328    0.00253
 72 N     0.00000   -0.30943   -0.90163
 73 N    -0.00000    0.06436    1.22430

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    1.390286   24.703740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.099969   25.768997    ( 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  10:38:22  -3.19   +inf  -629.790888    3      1      
iter:   2  10:40:47  -3.62  -3.12  -629.960031    3      1      
iter:   3  10:43:09  -3.93  -2.43  -629.777753    3      1      
iter:   4  10:45:27  -4.65  -3.79  -629.777108    3      1      
iter:   5  10:47:45  -4.90  -3.96  -629.777590    3      1      
iter:   6  10:50:03  -5.01  -3.86  -629.776253    2      1      
iter:   7  10:52:21  -5.22  -4.29  -629.776648    2      1      
iter:   8  10:54:29  -5.75  -4.31  -629.776172    2      1      
iter:   9  10:56:36  -5.99  -4.33  -629.776305    2      1      
iter:  10  10:58:44  -6.15  -4.58  -629.776380    2      1      
iter:  11  11:00:51  -6.60  -4.66  -629.776185    2      1      
iter:  12  11:02:58  -6.90  -4.38  -629.776322    2      1      
iter:  13  11:05:03  -6.78  -4.79  -629.776578    2      1      
iter:  14  11:07:08  -7.25  -4.60  -629.776361    2      1      
iter:  15  11:09:12  -7.52  -4.93  -629.776422    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243466, -44.258148, 0.051282) |e|*Ang

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

Kinetic:       +214.301853
Potential:     -421.006961
External:        +0.000000
XC:            -434.878594
Entropy (-ST):   -1.303814
Local:          +12.459187
--------------------------
Free energy:   -630.428329
Extrapolated:  -629.776422

Fermi level: -4.81072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72998    0.06854
  0   316     -4.68263    0.04831
  0   317     -4.60398    0.02496
  0   318     -4.56350    0.01729

  1   315     -4.91359    0.32741
  1   316     -4.90476    0.31963
  1   317     -4.85654    0.27226
  1   318     -4.82297    0.23581



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.76994
  1 Mo    0.00000   -0.00671   -3.09229
  2 Mo    0.00000    0.00001    2.37031
  3 O     2.47682    0.00121   -0.42875
  4 O    -2.47682    0.00121   -0.42875
  5 O    -0.00000    0.00304    2.37583
  6 O     0.00000   -0.00095   -3.05738
  7 Mo    0.00000   -0.19254    0.14712
  8 Mo   -0.00000    0.00161   -0.72625
  9 O     2.62498    0.02477   -0.21568
 10 O    -2.62498    0.02477   -0.21568
 11 O    -0.00000    0.00703    2.33787
 12 O    -0.00000    0.01762    0.01339
 13 Mo    0.00000   -0.00449   -0.01126
 14 Mo   -0.00000    0.02430    0.00206
 15 O     0.01025   -0.00013    0.01847
 16 O    -0.01025   -0.00013    0.01847
 17 O     0.00000   -0.11106   -0.09955
 18 O    -0.00000    0.00308    0.02648
 19 Mo    0.00000   -0.00694   -0.00182
 20 Mo   -0.00000    0.45898   -0.11949
 21 O    -0.04069    0.00585    0.05837
 22 O     0.04069    0.00585    0.05837
 23 O     0.00000   -0.02584   -0.00153
 24 O     0.00000   -0.00277    0.76818
 25 Mo   -0.00000    0.00125   -3.09317
 26 Mo    0.00000   -0.00341    2.36181
 27 O     2.47599   -0.00086   -0.42879
 28 O    -2.47599   -0.00086   -0.42879
 29 O    -0.00000    0.01025    2.37162
 30 O     0.00000   -0.00709   -3.02278
 31 Mo   -0.00000    0.20776    0.14652
 32 Mo    0.00000   -0.01336   -0.58688
 33 O     2.62660   -0.02022   -0.21556
 34 O    -2.62660   -0.02022   -0.21556
 35 O    -0.00000    0.06690    2.30678
 36 O     0.00000   -0.01246    0.02971
 37 Mo    0.00000   -0.00873    0.03219
 38 Mo    0.00000   -0.00847    0.00361
 39 O    -0.00499   -0.00115    0.00983
 40 O     0.00499   -0.00115    0.00983
 41 O    -0.00000    0.02189   -0.01695
 42 O    -0.00000    0.00304   -0.00273
 43 Mo    0.00000   -0.02929   -0.00710
 44 Mo    0.00000   -0.00507    0.00578
 45 O     0.01349    0.02291   -0.03351
 46 O    -0.01349    0.02291   -0.03351
 47 O     0.00000   -0.00937    0.01365
 48 O    -0.00000    0.00349    0.76818
 49 Mo    0.00000   -0.00159   -3.08453
 50 Mo   -0.00000    0.00305    2.36336
 51 O     2.46508    0.00002   -0.43021
 52 O    -2.46508    0.00002   -0.43021
 53 O     0.00000   -0.00347    2.36866
 54 O    -0.00000    0.00648   -3.02478
 55 Mo   -0.00000    0.00153    0.38516
 56 Mo   -0.00000    0.00875   -0.58978
 57 O     2.60982    0.00254   -0.24378
 58 O    -2.60982    0.00254   -0.24378
 59 O     0.00000   -0.06160    2.31751
 60 O     0.00000   -0.02786    0.01308
 61 Mo    0.00000   -0.01111    0.00254
 62 Mo    0.00000   -0.02879    0.00076
 63 O     0.00730   -0.01695    0.00057
 64 O    -0.00730   -0.01695    0.00057
 65 O    -0.00000    0.01109   -0.01753
 66 O     0.00000    0.00018    0.01610
 67 Mo   -0.00000    0.02060   -0.00471
 68 Mo    0.00000   -0.02974    0.04338
 69 O     0.00258   -0.00489    0.01728
 70 O    -0.00258   -0.00489    0.01728
 71 O     0.00000   -0.03168    0.00344
 72 N     0.00000   -0.23110   -1.02933
 73 N     0.00000   -0.01536    1.34767

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    1.373878   24.706542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.088782   25.770561    ( 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  11:35:19  -3.07   +inf  -629.802978    3      1      
iter:   2  11:37:46  -3.16  -2.87  -630.531201    3      1      
iter:   3  11:40:11  -3.51  -2.18  -629.780332    3      1      
iter:   4  11:42:35  -4.15  -3.40  -629.781469    3      1      
iter:   5  11:44:58  -4.68  -3.69  -629.780460    3      1      
iter:   6  11:47:23  -4.63  -3.94  -629.780095    3      1      
iter:   7  11:49:50  -4.77  -3.88  -629.780193    2      1      
iter:   8  11:52:15  -5.18  -3.93  -629.779498    2      1      
