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

User:   hao@node250.cluster
Date:   Sat Jan  8 11:08:58 2022
Arch:   x86_64
Pid:    137654
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:  120

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: -2748515.940735

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: 146.27 MiB
  Calculator: 811.99 MiB
    Density: 55.31 MiB
      Arrays: 11.81 MiB
      Localized functions: 38.97 MiB
      Mixer: 4.54 MiB
    Hamiltonian: 10.25 MiB
      Arrays: 7.72 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 746.43 MiB
      Arrays psit_nG: 356.02 MiB
      Eigensolver: 384.02 MiB
      Projections: 1.10 MiB
      Projectors: 5.29 MiB

Total number of cores used: 24
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 6

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 392
Bands to converge: occupied states only
Number of valence electrons: 646

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.324524   26.932307    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.840700   25.851475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.261391   24.660515    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.396362   24.801156    ( 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  11:12:17  +0.95   +inf  -777.366910    3      1      
iter:   2  11:14:41  +0.15  -0.94  -737.765903    4      1      
iter:   3  11:17:06  +0.80  -0.99  -1313.372737    36     1      
iter:   4  11:19:31  +0.08  -0.69  -683.667790    35     1      
iter:   5  11:21:55  +0.22  -1.15  -667.026450    34     1      
iter:   6  11:24:18  -0.00  -1.29  -648.738476    36     1      
iter:   7  11:26:43  -0.22  -1.39  -648.863823    35     1      
iter:   8  11:29:07  -0.93  -1.39  -645.081836    4      1      
iter:   9  11:31:32  -1.28  -1.43  -644.565382    3      1      
iter:  10  11:33:56  -0.56  -1.48  -653.401138    4      1      
iter:  11  11:36:21  -1.13  -1.43  -649.507784    3      1      
iter:  12  11:38:45  -1.22  -1.55  -642.898713    4      1      
iter:  13  11:41:10  -1.22  -1.84  -643.114451    34     1      
iter:  14  11:43:34  -1.52  -1.94  -642.978923    4      1      
iter:  15  11:45:58  -1.84  -2.05  -642.729406    3      1      
iter:  16  11:48:22  -2.05  -2.11  -642.605044    3      1      
iter:  17  11:50:46  -2.19  -2.19  -642.557803    3      1      
iter:  18  11:53:11  -2.15  -2.33  -642.642419    2      1      
iter:  19  11:55:35  -2.61  -2.54  -642.627850    3      1      
iter:  20  11:57:59  -2.69  -2.49  -642.562597    3      1      
iter:  21  12:00:23  -2.98  -2.76  -642.578230    3      1      
iter:  22  12:02:48  -3.05  -2.66  -642.559123    3      1      
iter:  23  12:05:13  -3.28  -2.94  -642.561280    3      1      
iter:  24  12:07:37  -3.42  -2.97  -642.559223    3      1      
iter:  25  12:10:00  -3.57  -3.21  -642.563020    3      1      
iter:  26  12:12:24  -3.61  -3.26  -642.560621    3      1      
iter:  27  12:14:49  -3.71  -3.33  -642.563169    3      1      
iter:  28  12:17:13  -3.86  -3.43  -642.561680    2      1      
iter:  29  12:19:38  -3.95  -3.52  -642.562453    3      1      
iter:  30  12:22:03  -4.25  -3.57  -642.561823    2      1      
iter:  31  12:24:28  -4.30  -3.61  -642.561710    3      1      
iter:  32  12:26:53  -4.44  -3.72  -642.563178    3      1      
iter:  33  12:29:16  -4.61  -3.74  -642.562455    3      1      
iter:  34  12:31:40  -4.64  -4.16  -642.562802    2      1      
iter:  35  12:34:05  -4.59  -4.23  -642.562418    2      1      
iter:  36  12:36:29  -4.86  -4.17  -642.562827    2      1      
iter:  37  12:38:53  -5.05  -4.37  -642.562837    2      1      
iter:  38  12:41:17  -5.14  -4.43  -642.562738    2      1      
iter:  39  12:43:42  -5.42  -4.47  -642.562776    2      1      
iter:  40  12:46:05  -5.56  -4.52  -642.562746    2      1      
iter:  41  12:48:29  -5.56  -4.59  -642.562967    2      1      
iter:  42  12:50:53  -5.72  -4.48  -642.562736    2      1      
iter:  43  12:53:17  -5.77  -4.70  -642.562848    2      1      
iter:  44  12:55:40  -5.89  -4.82  -642.562795    2      1      
iter:  45  12:58:05  -5.92  -5.11  -642.562805    2      1      
iter:  46  13:00:29  -5.87  -5.22  -642.562799    2      1      
iter:  47  13:02:53  -5.98  -5.31  -642.562785    2      1      
iter:  48  13:05:16  -6.24  -5.34  -642.562805    2      1      
iter:  49  13:07:40  -6.33  -5.39  -642.562794    2      1      
iter:  50  13:10:04  -6.41  -5.48  -642.562813    2      1      
iter:  51  13:12:29  -6.67  -5.46  -642.562809    2      1      
iter:  52  13:14:53  -6.76  -5.62  -642.562807    2      1      
iter:  53  13:17:18  -6.79  -5.78  -642.562803    2      1      
iter:  54  13:19:25  -6.80  -6.04  -642.562798    2      1      
iter:  55  13:21:33  -7.10  -6.07  -642.562803    2      1      
iter:  56  13:23:40  -7.04  -6.17  -642.562800    1      1      
iter:  57  13:25:48  -7.07  -6.16  -642.562805    2      1      
iter:  58  13:27:55  -7.47  -6.25  -642.562804    2      1      

Converged after 58 iterations.

Dipole moment: (-59.241172, -45.592770, -0.014376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.765723
Potential:     -429.867017
External:        +0.000000
XC:            -445.215671
Entropy (-ST):   -1.250729
Local:          +13.379526
--------------------------
Free energy:   -643.188169
Extrapolated:  -642.562804

Fermi level: -4.87193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74283    0.04793
  0   322     -4.69361    0.03198
  0   323     -4.69099    0.03127
  0   324     -4.66522    0.02496

  1   321     -4.98350    0.33475
  1   322     -4.96716    0.32070
  1   323     -4.94450    0.29949
  1   324     -4.88890    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00829    0.76445
  1 Mo    0.00000   -0.01868   -3.05302
  2 Mo    0.00000   -0.00301    2.34807
  3 O     2.47507    0.00116   -0.42468
  4 O    -2.47507    0.00116   -0.42468
  5 O     0.00000   -0.01353    2.33372
  6 O    -0.00000    0.00274   -3.01373
  7 Mo    0.00000   -0.17062   -0.17884
  8 Mo   -0.00000    0.05277   -0.16621
  9 O     2.62497    0.02224   -0.24690
 10 O    -2.62497    0.02224   -0.24690
 11 O     0.00000   -0.02379    2.22287
 12 O     0.00000    0.00442    0.00132
 13 Mo    0.00000   -0.02864   -0.01341
 14 Mo    0.00000    0.00390   -0.00732
 15 O     0.00458   -0.00179   -0.00010
 16 O    -0.00458   -0.00179   -0.00010
 17 O     0.00000   -0.00995    0.04184
 18 O     0.00000   -0.00517   -0.01387
 19 Mo    0.00000   -0.01252    0.04265
 20 Mo   -0.00000    0.09258   -0.00285
 21 O    -0.04449    0.02444    0.05871
 22 O     0.04449    0.02444    0.05871
 23 O     0.00000   -0.00365   -0.01026
 24 O     0.00000   -0.00151    0.76268
 25 Mo    0.00000   -0.01689   -3.09063
 26 Mo    0.00000   -0.00248    2.35945
 27 O     2.47881   -0.00051   -0.42600
 28 O    -2.47881   -0.00051   -0.42600
 29 O    -0.00000    0.01079    2.31536
 30 O     0.00000   -0.01762   -2.99338
 31 Mo   -0.00000    0.26060   -0.09622
 32 Mo    0.00000   -0.00757    0.04153
 33 O     2.61194   -0.03129   -0.26764
 34 O    -2.61194   -0.03129   -0.26764
 35 O    -0.00000    0.03712    2.21604
 36 O     0.00000   -0.00355    0.00389
 37 Mo    0.00000   -0.02362    0.00257
 38 Mo    0.00000   -0.00616    0.00426
 39 O    -0.00794   -0.00442   -0.00209
 40 O     0.00794   -0.00442   -0.00209
 41 O    -0.00000    0.02351    0.02581
 42 O     0.00000    0.00110   -0.00167
 43 Mo   -0.00000    0.00835   -0.01898
 44 Mo   -0.00000    0.31417   -0.24967
 45 O    -0.01275    0.04871    0.02990
 46 O     0.01275    0.04871    0.02990
 47 O     0.00000   -0.03294    0.02352
 48 O     0.00000   -0.00298    0.75349
 49 Mo   -0.00000    0.01920   -3.07766
 50 Mo   -0.00000    0.00402    2.34196
 51 O     2.47365    0.00043   -0.42773
 52 O    -2.47365    0.00043   -0.42773
 53 O    -0.00000    0.02099    2.33339
 54 O    -0.00000    0.00568   -2.99151
 55 Mo    0.00000   -0.02961    0.12144
 56 Mo    0.00000   -0.02156   -0.02941
 57 O     2.60010    0.03019   -0.27692
 58 O    -2.60010    0.03019   -0.27692
 59 O     0.00000   -0.06739    2.44719
 60 O     0.00000    0.00046    0.00516
 61 Mo   -0.00000    0.00071    0.00127
 62 Mo    0.00000   -0.00804   -0.00278
 63 O    -0.00010    0.00018   -0.00264
 64 O     0.00010    0.00018   -0.00264
 65 O    -0.00000    0.03549   -0.00157
 66 O     0.00000    0.00252    0.00049
 67 Mo   -0.00000    0.05010    0.02617
 68 Mo    0.00000   -0.07377    0.05056
 69 O     0.05187    0.03727   -0.08441
 70 O    -0.05187    0.03727   -0.08441
 71 O     0.00000   -0.03324   -0.04846
 72 O     0.00000   -0.27902   -0.12908
 73 N    -0.00000    0.13963    0.17633
 74 O     0.00000   -0.06395   -0.05093
 75 N     0.00000   -0.31884    0.07216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.321091   26.930906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.844725   25.854133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.262327   24.659528    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.395582   24.802047    ( 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  13:33:31  -3.41   +inf  -642.571293    3      1      
iter:   2  13:35:55  -3.80  -3.24  -642.645087    3      1      
iter:   3  13:38:19  -4.16  -2.68  -642.565013    3      1      
iter:   4  13:40:44  -4.35  -3.24  -642.567418    3      1      
iter:   5  13:43:08  -4.11  -3.40  -642.563838    3      1      
iter:   6  13:45:33  -4.94  -3.79  -642.562680    3      1      
iter:   7  13:47:58  -5.20  -4.07  -642.563284    2      1      
iter:   8  13:50:23  -5.10  -4.07  -642.562258    2      1      
iter:   9  13:52:47  -5.08  -3.95  -642.563248    3      1      
iter:  10  13:55:12  -5.51  -3.97  -642.562733    3      1      
iter:  11  13:57:36  -5.72  -4.36  -642.562815    3      1      
iter:  12  14:00:01  -5.87  -4.27  -642.562819    2      1      
iter:  13  14:02:26  -6.16  -4.51  -642.562607    2      1      
iter:  14  14:04:50  -6.52  -4.90  -642.562686    2      1      
iter:  15  14:07:14  -6.71  -4.85  -642.562539    2      1      
iter:  16  14:09:38  -6.95  -4.75  -642.562784    2      1      
iter:  17  14:12:03  -7.06  -4.56  -642.562613    2      1      
iter:  18  14:14:28  -7.20  -4.93  -642.562638    2      1      
iter:  19  14:16:52  -7.58  -5.42  -642.562661    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241109, -45.593344, 0.001628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.058143
Potential:     -430.084025
External:        +0.000000
XC:            -445.291721
Entropy (-ST):   -1.250737
Local:          +13.380310
--------------------------
Free energy:   -643.188030
Extrapolated:  -642.562661

Fermi level: -4.85660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.72739    0.04789
  0   322     -4.67834    0.03200
  0   323     -4.67570    0.03128
  0   324     -4.64993    0.02497

  1   321     -4.96819    0.33477
  1   322     -4.95179    0.32067
  1   323     -4.92918    0.29951
  1   324     -4.87348    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00829    0.76400
  1 Mo    0.00000   -0.01869   -3.05253
  2 Mo    0.00000   -0.00301    2.34808
  3 O     2.47495    0.00116   -0.42467
  4 O    -2.47495    0.00116   -0.42467
  5 O     0.00000   -0.01354    2.33360
  6 O    -0.00000    0.00274   -3.01386
  7 Mo    0.00000   -0.17064   -0.17909
  8 Mo   -0.00000    0.05278   -0.16644
  9 O     2.62499    0.02225   -0.24700
 10 O    -2.62499    0.02225   -0.24700
 11 O     0.00000   -0.02379    2.22291
 12 O     0.00000    0.00447    0.00130
 13 Mo    0.00000   -0.02935   -0.01427
 14 Mo    0.00000    0.00397   -0.00760
 15 O     0.00472   -0.00167    0.00004
 16 O    -0.00472   -0.00167    0.00004
 17 O     0.00000   -0.01087    0.04366
 18 O     0.00000   -0.00514   -0.01375
 19 Mo    0.00000   -0.01272    0.04329
 20 Mo   -0.00000    0.09703    0.00293
 21 O    -0.04554    0.02484    0.05945
 22 O     0.04554    0.02484    0.05945
 23 O     0.00000   -0.00329   -0.00840
 24 O     0.00000   -0.00150    0.76220
 25 Mo    0.00000   -0.01687   -3.09014
 26 Mo    0.00000   -0.00248    2.35946
 27 O     2.47868   -0.00051   -0.42597
 28 O    -2.47868   -0.00051   -0.42597
 29 O    -0.00000    0.01079    2.31521
 30 O     0.00000   -0.01760   -2.99352
 31 Mo   -0.00000    0.26059   -0.09649
 32 Mo    0.00000   -0.00758    0.04132
 33 O     2.61197   -0.03129   -0.26774
 34 O    -2.61197   -0.03129   -0.26774
 35 O    -0.00000    0.03714    2.21601
 36 O     0.00000   -0.00367    0.00396
 37 Mo    0.00000   -0.02314    0.00182
 38 Mo    0.00000   -0.00605    0.00387
 39 O    -0.00784   -0.00450   -0.00193
 40 O     0.00784   -0.00450   -0.00193
 41 O    -0.00000    0.02378    0.02554
 42 O     0.00000    0.00118   -0.00101
 43 Mo   -0.00000    0.00832   -0.01925
 44 Mo   -0.00000    0.31199   -0.29886
 45 O    -0.01397    0.04816    0.03065
 46 O     0.01397    0.04816    0.03065
 47 O     0.00000   -0.03447    0.02709
 48 O     0.00000   -0.00299    0.75303
 49 Mo   -0.00000    0.01919   -3.07716
 50 Mo   -0.00000    0.00401    2.34198
 51 O     2.47351    0.00042   -0.42772
 52 O    -2.47351    0.00042   -0.42772
 53 O    -0.00000    0.02100    2.33321
 54 O    -0.00000    0.00567   -2.99165
 55 Mo    0.00000   -0.02961    0.12119
 56 Mo    0.00000   -0.02157   -0.02955
 57 O     2.60013    0.03018   -0.27703
 58 O    -2.60013    0.03018   -0.27703
 59 O     0.00000   -0.06740    2.44713
 60 O     0.00000    0.00053    0.00511
 61 Mo   -0.00000    0.00061    0.00128
 62 Mo    0.00000   -0.00815   -0.00281
 63 O     0.00006    0.00012   -0.00250
 64 O    -0.00006    0.00012   -0.00250
 65 O    -0.00000    0.03555   -0.00215
 66 O     0.00000    0.00241    0.00069
 67 Mo   -0.00000    0.05141    0.02242
 68 Mo    0.00000   -0.07235    0.05161
 69 O     0.05329    0.03782   -0.08461
 70 O    -0.05329    0.03782   -0.08461
 71 O     0.00000   -0.03277   -0.04593
 72 O     0.00000   -0.05663    0.33400
 73 N     0.00000   -0.29301   -0.64280
 74 O     0.00000   -0.06543    0.00425
 75 N     0.00000   -0.17232    0.39071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.318449   26.932468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.846710   25.851625    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.263541   24.658680    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.395806   24.805401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:28  -3.61   +inf  -642.586716    3      1      
iter:   2  14:34:52  -3.23  -2.90  -643.183863    3      1      
iter:   3  14:37:16  -3.69  -2.24  -642.565131    3      1      
iter:   4  14:39:41  -4.27  -3.57  -642.566077    3      1      
iter:   5  14:42:06  -4.54  -3.74  -642.564610    3      1      
iter:   6  14:44:31  -4.53  -3.69  -642.564751    2      1      
iter:   7  14:46:54  -5.01  -3.89  -642.564403    2      1      
iter:   8  14:49:16  -5.24  -4.08  -642.565048    3      1      
iter:   9  14:51:38  -5.30  -3.89  -642.563677    2      1      
iter:  10  14:53:59  -5.73  -4.10  -642.564156    2      1      
iter:  11  14:56:19  -5.89  -4.44  -642.563958    2      1      
iter:  12  14:58:39  -5.92  -4.59  -642.564027    2      1      
iter:  13  15:00:59  -6.34  -4.54  -642.564091    2      1      
iter:  14  15:03:20  -6.54  -4.56  -642.564021    2      1      
iter:  15  15:05:42  -6.73  -4.98  -642.564115    2      1      
iter:  16  15:08:03  -6.92  -4.91  -642.563991    2      1      
iter:  17  15:10:24  -7.21  -5.01  -642.564020    2      1      
iter:  18  15:12:44  -7.50  -5.22  -642.564034    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241120, -45.594132, -0.003937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.594610
Potential:     -430.513741
External:        +0.000000
XC:            -445.396208
Entropy (-ST):   -1.250691
Local:          +13.376651
--------------------------
Free energy:   -643.189379
Extrapolated:  -642.564034

Fermi level: -4.86195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73280    0.04791
  0   322     -4.68381    0.03203
  0   323     -4.68105    0.03128
  0   324     -4.65529    0.02497

  1   321     -4.97348    0.33472
  1   322     -4.95711    0.32064
  1   323     -4.93449    0.29946
  1   324     -4.87887    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00829    0.76408
  1 Mo    0.00000   -0.01869   -3.05267
  2 Mo    0.00000   -0.00301    2.34810
  3 O     2.47510    0.00116   -0.42471
  4 O    -2.47510    0.00116   -0.42471
  5 O     0.00000   -0.01353    2.33361
  6 O    -0.00000    0.00273   -3.01355
  7 Mo    0.00000   -0.17061   -0.17907
  8 Mo   -0.00000    0.05280   -0.16650
  9 O     2.62490    0.02226   -0.24702
 10 O    -2.62490    0.02226   -0.24702
 11 O     0.00000   -0.02378    2.22263
 12 O     0.00000    0.00454    0.00118
 13 Mo    0.00000   -0.02949   -0.01502
 14 Mo    0.00000    0.00397   -0.00842
 15 O     0.00469   -0.00164   -0.00030
 16 O    -0.00469   -0.00164   -0.00030
 17 O     0.00000   -0.01194    0.04809
 18 O     0.00000   -0.00513   -0.01401
 19 Mo    0.00000   -0.01250    0.04203
 20 Mo   -0.00000    0.09681   -0.00522
 21 O    -0.04539    0.02618    0.06164
 22 O     0.04539    0.02618    0.06164
 23 O     0.00000   -0.00317   -0.00693
 24 O     0.00000   -0.00149    0.76227
 25 Mo    0.00000   -0.01685   -3.09027
 26 Mo    0.00000   -0.00248    2.35948
 27 O     2.47883   -0.00050   -0.42602
 28 O    -2.47883   -0.00050   -0.42602
 29 O    -0.00000    0.01080    2.31526
 30 O     0.00000   -0.01762   -2.99324
 31 Mo   -0.00000    0.26058   -0.09650
 32 Mo    0.00000   -0.00759    0.04129
 33 O     2.61189   -0.03130   -0.26775
 34 O    -2.61189   -0.03130   -0.26775
 35 O    -0.00000    0.03713    2.21572
 36 O     0.00000   -0.00369    0.00389
 37 Mo    0.00000   -0.02301    0.00101
 38 Mo    0.00000   -0.00606    0.00313
 39 O    -0.00793   -0.00455   -0.00227
 40 O     0.00793   -0.00455   -0.00227
 41 O    -0.00000    0.02403    0.02451
 42 O     0.00000    0.00079   -0.00088
 43 Mo   -0.00000    0.00824   -0.01957
 44 Mo   -0.00000    0.31467   -0.33679
 45 O    -0.01525    0.04579    0.03413
 46 O     0.01525    0.04579    0.03413
 47 O     0.00000   -0.03541    0.02747
 48 O     0.00000   -0.00300    0.75310
 49 Mo   -0.00000    0.01917   -3.07731
 50 Mo   -0.00000    0.00401    2.34200
 51 O     2.47365    0.00042   -0.42777
 52 O    -2.47365    0.00042   -0.42777
 53 O    -0.00000    0.02100    2.33320
 54 O    -0.00000    0.00569   -2.99138
 55 Mo    0.00000   -0.02961    0.12122
 56 Mo    0.00000   -0.02159   -0.02949
 57 O     2.60005    0.03017   -0.27706
 58 O    -2.60005    0.03017   -0.27706
 59 O     0.00000   -0.06739    2.44695
 60 O     0.00000    0.00057    0.00488
 61 Mo   -0.00000    0.00049    0.00105
 62 Mo    0.00000   -0.00813   -0.00325
 63 O    -0.00013    0.00012   -0.00301
 64 O     0.00013    0.00012   -0.00301
 65 O    -0.00000    0.03648   -0.00287
 66 O     0.00000    0.00266    0.00041
 67 Mo   -0.00000    0.05181    0.02264
 68 Mo    0.00000   -0.07436    0.05021
 69 O     0.05475    0.03906   -0.08541
 70 O    -0.05475    0.03906   -0.08541
 71 O     0.00000   -0.03251   -0.04563
 72 O     0.00000   -0.09721    0.20034
 73 N     0.00000   -0.09959   -0.02444
 74 O     0.00000   -0.06966    0.04473
 75 N     0.00000   -0.34339   -0.13058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.316408   26.936662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.848850   25.850420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.265451   24.658555    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.395656   24.804837    ( 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  15:26:01  -3.71   +inf  -642.571775    3      1      
iter:   2  15:28:25  -4.01  -3.29  -642.603185    3      1      
iter:   3  15:30:50  -4.26  -2.76  -642.574395    3      1      
iter:   4  15:33:14  -4.55  -3.25  -642.565803    3      1      
iter:   5  15:35:38  -4.74  -3.78  -642.564068    3      1      
iter:   6  15:38:00  -4.88  -3.85  -642.564531    3      1      
iter:   7  15:40:23  -5.34  -4.23  -642.564141    2      1      
iter:   8  15:42:44  -5.41  -4.11  -642.564338    3      1      
iter:   9  15:45:05  -5.64  -4.52  -642.564292    2      1      
iter:  10  15:47:26  -5.98  -4.52  -642.564165    3      1      
iter:  11  15:49:46  -5.87  -4.14  -642.564238    2      1      
iter:  12  15:52:05  -6.14  -4.61  -642.564145    2      1      
iter:  13  15:54:25  -6.44  -4.51  -642.564516    2      1      
iter:  14  15:56:45  -6.70  -4.58  -642.564319    2      1      
iter:  15  15:59:07  -6.92  -5.03  -642.564305    2      1      
iter:  16  16:01:29  -6.90  -5.04  -642.564341    2      1      
iter:  17  16:03:49  -7.27  -5.23  -642.564305    2      1      
iter:  18  16:05:57  -7.45  -5.12  -642.564356    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241134, -45.592168, -0.010948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.224477
Potential:     -430.233764
External:        +0.000000
XC:            -445.305861
Entropy (-ST):   -1.250668
Local:          +13.376126
--------------------------
Free energy:   -643.189690
Extrapolated:  -642.564356

Fermi level: -4.86869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73953    0.04791
  0   322     -4.69040    0.03199
  0   323     -4.68776    0.03127
  0   324     -4.66199    0.02497

  1   321     -4.98025    0.33474
  1   322     -4.96389    0.32067
  1   323     -4.94126    0.29949
  1   324     -4.88561    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00827    0.76447
  1 Mo    0.00000   -0.01867   -3.05307
  2 Mo    0.00000   -0.00302    2.34813
  3 O     2.47500    0.00116   -0.42471
  4 O    -2.47500    0.00116   -0.42471
  5 O     0.00000   -0.01354    2.33373
  6 O    -0.00000    0.00272   -3.01375
  7 Mo    0.00000   -0.17062   -0.17892
  8 Mo   -0.00000    0.05277   -0.16632
  9 O     2.62501    0.02226   -0.24693
 10 O    -2.62501    0.02226   -0.24693
 11 O     0.00000   -0.02380    2.22293
 12 O     0.00000    0.00461    0.00137
 13 Mo    0.00000   -0.02946   -0.01441
 14 Mo    0.00000    0.00397   -0.00766
 15 O     0.00468   -0.00165   -0.00008
 16 O    -0.00468   -0.00165   -0.00008
 17 O     0.00000   -0.01171    0.04734
 18 O     0.00000   -0.00516   -0.01375
 19 Mo    0.00000   -0.01253    0.04114
 20 Mo   -0.00000    0.09800   -0.00308
 21 O    -0.04482    0.02561    0.05900
 22 O     0.04482    0.02561    0.05900
 23 O     0.00000   -0.00391   -0.00972
 24 O     0.00000   -0.00149    0.76267
 25 Mo    0.00000   -0.01688   -3.09067
 26 Mo    0.00000   -0.00249    2.35952
 27 O     2.47874   -0.00051   -0.42601
 28 O    -2.47874   -0.00051   -0.42601
 29 O    -0.00000    0.01080    2.31536
 30 O     0.00000   -0.01759   -2.99341
 31 Mo   -0.00000    0.26058   -0.09627
 32 Mo    0.00000   -0.00755    0.04136
 33 O     2.61199   -0.03129   -0.26764
 34 O    -2.61199   -0.03129   -0.26764
 35 O    -0.00000    0.03712    2.21604
 36 O     0.00000   -0.00364    0.00409
 37 Mo    0.00000   -0.02339    0.00163
 38 Mo    0.00000   -0.00617    0.00392
 39 O    -0.00792   -0.00453   -0.00210
 40 O     0.00792   -0.00453   -0.00210
 41 O    -0.00000    0.02449    0.02476
 42 O     0.00000    0.00099   -0.00117
 43 Mo   -0.00000    0.00833   -0.02078
 44 Mo   -0.00000    0.31862   -0.33611
 45 O    -0.01469    0.04690    0.03234
 46 O     0.01469    0.04690    0.03234
 47 O     0.00000   -0.03416    0.02453
 48 O     0.00000   -0.00299    0.75352
 49 Mo   -0.00000    0.01917   -3.07772
 50 Mo   -0.00000    0.00402    2.34203
 51 O     2.47357    0.00043   -0.42776
 52 O    -2.47357    0.00043   -0.42776
 53 O    -0.00000    0.02100    2.33331
 54 O    -0.00000    0.00567   -2.99155
 55 Mo    0.00000   -0.02959    0.12138
 56 Mo    0.00000   -0.02158   -0.02936
 57 O     2.60017    0.03018   -0.27696
 58 O    -2.60017    0.03018   -0.27696
 59 O     0.00000   -0.06738    2.44712
 60 O     0.00000    0.00047    0.00495
 61 Mo   -0.00000    0.00016    0.00145
 62 Mo    0.00000   -0.00807   -0.00282
 63 O    -0.00003    0.00016   -0.00275
 64 O     0.00003    0.00016   -0.00275
 65 O    -0.00000    0.03701   -0.00170
 66 O     0.00000    0.00259    0.00057
 67 Mo   -0.00000    0.05211    0.02379
 68 Mo    0.00000   -0.07686    0.04878
 69 O     0.05559    0.03980   -0.08796
 70 O    -0.05559    0.03980   -0.08796
 71 O     0.00000   -0.03355   -0.04872
 72 O     0.00000   -0.18640   -0.04711
 73 N     0.00000   -0.06446    0.19609
 74 O     0.00000   -0.07967    0.04469
 75 N     0.00000   -0.31228   -0.09602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.311224   26.940805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.852964   25.851031    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.268859   24.658376    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.396053   24.804775    ( 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  16:14:55  -3.55   +inf  -642.568141    3      1      
iter:   2  16:17:19  -3.96  -3.37  -642.591878    3      1      
iter:   3  16:19:43  -4.29  -2.82  -642.570662    3      1      
iter:   4  16:22:07  -4.67  -3.35  -642.564487    3      1      
iter:   5  16:24:32  -5.01  -4.10  -642.564013    3      1      
iter:   6  16:26:56  -5.10  -4.12  -642.564124    3      1      
iter:   7  16:29:19  -5.28  -4.31  -642.563734    3      1      
iter:   8  16:31:41  -5.47  -4.18  -642.563931    2      1      
iter:   9  16:34:02  -5.81  -4.48  -642.564039    2      1      
iter:  10  16:36:23  -6.34  -4.57  -642.563763    2      1      
iter:  11  16:38:43  -6.30  -4.22  -642.564020    2      1      
iter:  12  16:41:03  -6.60  -4.74  -642.563958    2      1      
iter:  13  16:43:25  -6.88  -4.99  -642.564106    2      1      
iter:  14  16:45:47  -7.15  -4.85  -642.563991    2      1      
iter:  15  16:48:08  -7.34  -5.03  -642.564002    2      1      
iter:  16  16:50:30  -7.43  -5.28  -642.564039    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241133, -45.589877, -0.010053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.952348
Potential:     -430.019072
External:        +0.000000
XC:            -445.249844
Entropy (-ST):   -1.250701
Local:          +13.377879
--------------------------
Free energy:   -643.189389
Extrapolated:  -642.564039

Fermi level: -4.86773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73848    0.04787
  0   322     -4.68947    0.03200
  0   323     -4.68677    0.03126
  0   324     -4.66111    0.02498

  1   321     -4.97927    0.33472
  1   322     -4.96286    0.32061
  1   323     -4.94034    0.29953
  1   324     -4.88459    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00827    0.76468
  1 Mo    0.00000   -0.01864   -3.05251
  2 Mo    0.00000   -0.00300    2.34855
  3 O     2.47487    0.00116   -0.42459
  4 O    -2.47487    0.00116   -0.42459
  5 O     0.00000   -0.01353    2.33361
  6 O    -0.00000    0.00273   -3.01381
  7 Mo    0.00000   -0.17062   -0.17918
  8 Mo   -0.00000    0.05275   -0.16674
  9 O     2.62491    0.02226   -0.24710
 10 O    -2.62491    0.02226   -0.24710
 11 O     0.00000   -0.02377    2.22286
 12 O     0.00000    0.00474    0.00152
 13 Mo    0.00000   -0.02981   -0.01476
 14 Mo    0.00000    0.00393   -0.00743
 15 O     0.00469   -0.00168    0.00003
 16 O    -0.00469   -0.00168    0.00003
 17 O     0.00000   -0.01239    0.04745
 18 O     0.00000   -0.00518   -0.01358
 19 Mo    0.00000   -0.01263    0.04094
 20 Mo   -0.00000    0.10389    0.00336
 21 O    -0.04421    0.02556    0.05793
 22 O     0.04421    0.02556    0.05793
 23 O     0.00000   -0.00421   -0.01027
 24 O     0.00000   -0.00149    0.76288
 25 Mo    0.00000   -0.01688   -3.09008
 26 Mo    0.00000   -0.00250    2.35994
 27 O     2.47862   -0.00051   -0.42589
 28 O    -2.47862   -0.00051   -0.42589
 29 O    -0.00000    0.01079    2.31528
 30 O     0.00000   -0.01758   -2.99344
 31 Mo   -0.00000    0.26061   -0.09653
 32 Mo    0.00000   -0.00753    0.04083
 33 O     2.61188   -0.03126   -0.26780
 34 O    -2.61188   -0.03126   -0.26780
 35 O    -0.00000    0.03714    2.21594
 36 O     0.00000   -0.00366    0.00432
 37 Mo    0.00000   -0.02402    0.00145
 38 Mo    0.00000   -0.00616    0.00404
 39 O    -0.00793   -0.00451   -0.00194
 40 O     0.00793   -0.00451   -0.00194
 41 O    -0.00000    0.02536    0.02576
 42 O     0.00000    0.00107   -0.00103
 43 Mo   -0.00000    0.00842   -0.02151
 44 Mo   -0.00000    0.32371   -0.33641
 45 O    -0.01529    0.04823    0.03282
 46 O     0.01529    0.04823    0.03282
 47 O     0.00000   -0.03442    0.02446
 48 O     0.00000   -0.00299    0.75375
 49 Mo   -0.00000    0.01914   -3.07713
 50 Mo   -0.00000    0.00401    2.34247
 51 O     2.47344    0.00043   -0.42764
 52 O    -2.47344    0.00043   -0.42764
 53 O    -0.00000    0.02100    2.33317
 54 O    -0.00000    0.00565   -2.99159
 55 Mo    0.00000   -0.02962    0.12108
 56 Mo    0.00000   -0.02162   -0.02967
 57 O     2.60007    0.03017   -0.27712
 58 O    -2.60007    0.03017   -0.27712
 59 O     0.00000   -0.06742    2.44702
 60 O     0.00000    0.00047    0.00494
 61 Mo    0.00000    0.00002    0.00158
 62 Mo    0.00000   -0.00804   -0.00256
 63 O     0.00000    0.00018   -0.00260
 64 O    -0.00000    0.00018   -0.00260
 65 O    -0.00000    0.03804   -0.00173
 66 O     0.00000    0.00266    0.00052
 67 Mo   -0.00000    0.05294    0.02291
 68 Mo    0.00000   -0.07946    0.04870
 69 O     0.05786    0.04092   -0.09119
 70 O    -0.05786    0.04092   -0.09119
 71 O     0.00000   -0.03383   -0.04957
 72 O     0.00000   -0.14295   -0.03896
 73 N     0.00000   -0.23603   -0.03371
 74 O     0.00000   -0.10689    0.04909
 75 N     0.00000   -0.19748    0.11306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.306080   26.945168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.853896   25.848763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.272253   24.658657    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.398985   24.807683    ( 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  16:59:13  -3.42   +inf  -642.581174    3      1      
iter:   2  17:01:37  -3.29  -2.92  -643.100721    3      1      
iter:   3  17:04:02  -3.70  -2.27  -642.563289    3      1      
iter:   4  17:06:27  -4.10  -3.59  -642.564213    3      1      
iter:   5  17:08:51  -4.22  -3.57  -642.561819    3      1      
iter:   6  17:11:15  -4.55  -3.57  -642.562262    3      1      
iter:   7  17:13:39  -5.00  -3.96  -642.561785    3      1      
iter:   8  17:16:03  -5.09  -4.13  -642.562126    3      1      
iter:   9  17:18:27  -5.19  -4.06  -642.560969    2      1      
iter:  10  17:20:50  -5.80  -3.94  -642.561642    2      1      
iter:  11  17:23:14  -5.82  -4.41  -642.561503    2      1      
iter:  12  17:25:37  -5.99  -4.62  -642.561492    2      1      
iter:  13  17:28:00  -6.26  -4.54  -642.561593    2      1      
iter:  14  17:30:24  -6.61  -4.68  -642.561552    2      1      
iter:  15  17:32:46  -6.79  -4.95  -642.561689    2      1      
iter:  16  17:35:07  -7.10  -4.67  -642.561407    2      1      
iter:  17  17:37:27  -7.45  -4.71  -642.561518    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241212, -45.589628, -0.021570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.243512
Potential:     -430.250129
External:        +0.000000
XC:            -445.307152
Entropy (-ST):   -1.250712
Local:          +13.377606
--------------------------
Free energy:   -643.186874
Extrapolated:  -642.561518

Fermi level: -4.87879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74976    0.04795
  0   322     -4.70046    0.03198
  0   323     -4.69786    0.03127
  0   324     -4.67224    0.02500

  1   321     -4.99029    0.33469
  1   322     -4.97401    0.32069
  1   323     -4.95125    0.29938
  1   324     -4.89581    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00827    0.76475
  1 Mo    0.00000   -0.01862   -3.05334
  2 Mo    0.00000   -0.00301    2.34818
  3 O     2.47514    0.00118   -0.42470
  4 O    -2.47514    0.00118   -0.42470
  5 O     0.00000   -0.01357    2.33352
  6 O    -0.00000    0.00271   -3.01395
  7 Mo    0.00000   -0.17059   -0.17897
  8 Mo   -0.00000    0.05275   -0.16651
  9 O     2.62501    0.02230   -0.24699
 10 O    -2.62501    0.02230   -0.24699
 11 O     0.00000   -0.02377    2.22272
 12 O     0.00000    0.00493    0.00155
 13 Mo    0.00000   -0.03007   -0.01544
 14 Mo    0.00000    0.00402   -0.00822
 15 O     0.00465   -0.00174   -0.00031
 16 O    -0.00465   -0.00174   -0.00031
 17 O     0.00000   -0.01421    0.05026
 18 O     0.00000   -0.00501   -0.01438
 19 Mo    0.00000   -0.01265    0.04314
 20 Mo   -0.00000    0.10570    0.00117
 21 O    -0.04434    0.02681    0.06300
 22 O     0.04434    0.02681    0.06300
 23 O     0.00000   -0.00432   -0.00836
 24 O     0.00000   -0.00149    0.76293
 25 Mo    0.00000   -0.01688   -3.09092
 26 Mo    0.00000   -0.00252    2.35957
 27 O     2.47889   -0.00053   -0.42601
 28 O    -2.47889   -0.00053   -0.42601
 29 O    -0.00000    0.01082    2.31524
 30 O     0.00000   -0.01762   -2.99360
 31 Mo   -0.00000    0.26057   -0.09631
 32 Mo    0.00000   -0.00754    0.04111
 33 O     2.61199   -0.03128   -0.26769
 34 O    -2.61199   -0.03128   -0.26769
 35 O    -0.00000    0.03711    2.21578
 36 O     0.00000   -0.00365    0.00455
 37 Mo    0.00000   -0.02449    0.00082
 38 Mo    0.00000   -0.00623    0.00382
 39 O    -0.00806   -0.00449   -0.00233
 40 O     0.00806   -0.00449   -0.00233
 41 O    -0.00000    0.02612    0.02659
 42 O     0.00000    0.00077   -0.00140
 43 Mo   -0.00000    0.00869   -0.01882
 44 Mo   -0.00000    0.33508   -0.31231
 45 O    -0.01741    0.04736    0.03906
 46 O     0.01741    0.04736    0.03906
 47 O     0.00000   -0.03451    0.02502
 48 O     0.00000   -0.00299    0.75382
 49 Mo   -0.00000    0.01911   -3.07799
 50 Mo   -0.00000    0.00403    2.34210
 51 O     2.47373    0.00044   -0.42776
 52 O    -2.47373    0.00044   -0.42776
 53 O    -0.00000    0.02102    2.33305
 54 O    -0.00000    0.00570   -2.99177
 55 Mo    0.00000   -0.02961    0.12129
 56 Mo    0.00000   -0.02164   -0.02926
 57 O     2.60023    0.03016   -0.27704
 58 O    -2.60023    0.03016   -0.27704
 59 O     0.00000   -0.06738    2.44706
 60 O     0.00000    0.00038    0.00489
 61 Mo    0.00000   -0.00002    0.00164
 62 Mo    0.00000   -0.00799   -0.00273
 63 O    -0.00019    0.00026   -0.00308
 64 O     0.00019    0.00026   -0.00308
 65 O    -0.00000    0.03935   -0.00277
 66 O     0.00000    0.00274    0.00013
 67 Mo   -0.00000    0.05292    0.02780
 68 Mo    0.00000   -0.08337    0.05183
 69 O     0.05966    0.04247   -0.09249
 70 O    -0.05966    0.04247   -0.09249
 71 O     0.00000   -0.03426   -0.04903
 72 O     0.00000   -0.23183   -0.30558
 73 N    -0.00000    0.08290    0.81195
 74 O     0.00000   -0.12992    0.02377
 75 N     0.00000   -0.39749   -0.48230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.298543   26.947152    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.857069   25.855119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.276395   24.659117    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.402267   24.805593    ( 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  17:50:31  -3.14   +inf  -642.587176    3      1      
iter:   2  17:52:52  -3.40  -3.01  -642.818869    3      1      
iter:   3  17:55:12  -3.74  -2.37  -642.570793    3      1      
iter:   4  17:57:31  -3.86  -3.27  -642.569416    3      1      
iter:   5  17:59:52  -3.97  -3.24  -642.560909    3      1      
iter:   6  18:02:13  -4.64  -3.65  -642.561978    3      1      
iter:   7  18:04:35  -4.85  -3.96  -642.561133    2      1      
iter:   8  18:06:57  -4.75  -3.88  -642.561765    3      1      
iter:   9  18:09:17  -4.93  -4.06  -642.561335    2      1      
iter:  10  18:11:37  -5.33  -4.34  -642.561167    2      1      
iter:  11  18:13:58  -5.71  -4.39  -642.561347    2      1      
iter:  12  18:16:18  -5.92  -4.27  -642.561579    2      1      
iter:  13  18:18:38  -6.19  -4.31  -642.560954    2      1      
iter:  14  18:20:58  -6.57  -4.38  -642.561304    2      1      
iter:  15  18:23:17  -6.49  -4.69  -642.561276    2      1      
iter:  16  18:25:37  -6.84  -4.88  -642.561268    2      1      
iter:  17  18:27:54  -7.18  -4.97  -642.561241    2      1      
iter:  18  18:30:02  -7.31  -5.02  -642.561287    2      1      
iter:  19  18:32:09  -7.55  -4.98  -642.561169    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241112, -45.587901, -0.003174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.910523
Potential:     -429.966238
External:        +0.000000
XC:            -445.261254
Entropy (-ST):   -1.250984
Local:          +13.381292
--------------------------
Free energy:   -643.186661
Extrapolated:  -642.561169

Fermi level: -4.86074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73187    0.04802
  0   322     -4.68220    0.03192
  0   323     -4.67985    0.03128
  0   324     -4.65433    0.02503

  1   321     -4.97217    0.33464
  1   322     -4.95603    0.32075
  1   323     -4.93302    0.29921
  1   324     -4.87790    0.24124



Forces in eV/Ang:
  0 O    -0.00000    0.00825    0.76393
  1 Mo    0.00000   -0.01861   -3.05167
  2 Mo    0.00000   -0.00300    2.34924
  3 O     2.47575    0.00116   -0.42429
  4 O    -2.47575    0.00116   -0.42429
  5 O     0.00000   -0.01359    2.33435
  6 O    -0.00000    0.00270   -3.01290
  7 Mo    0.00000   -0.17058   -0.17828
  8 Mo   -0.00000    0.05273   -0.16605
  9 O     2.62501    0.02230   -0.24661
 10 O    -2.62501    0.02230   -0.24661
 11 O     0.00000   -0.02380    2.22307
 12 O     0.00000    0.00513    0.00217
 13 Mo    0.00000   -0.03079   -0.01559
 14 Mo    0.00000    0.00408   -0.00745
 15 O     0.00441   -0.00169    0.00009
 16 O    -0.00441   -0.00169    0.00009
 17 O     0.00000   -0.01662    0.05059
 18 O     0.00000   -0.00499   -0.01390
 19 Mo    0.00000   -0.01287    0.04234
 20 Mo   -0.00000    0.11880    0.01329
 21 O    -0.04430    0.02600    0.05975
 22 O     0.04430    0.02600    0.05975
 23 O     0.00000   -0.00438   -0.01031
 24 O     0.00000   -0.00147    0.76213
 25 Mo    0.00000   -0.01686   -3.08921
 26 Mo    0.00000   -0.00250    2.36062
 27 O     2.47950   -0.00051   -0.42560
 28 O    -2.47950   -0.00051   -0.42560
 29 O    -0.00000    0.01082    2.31601
 30 O     0.00000   -0.01762   -2.99253
 31 Mo   -0.00000    0.26058   -0.09554
 32 Mo    0.00000   -0.00753    0.04126
 33 O     2.61200   -0.03125   -0.26726
 34 O    -2.61200   -0.03125   -0.26726
 35 O    -0.00000    0.03709    2.21610
 36 O     0.00000   -0.00373    0.00520
 37 Mo    0.00000   -0.02521    0.00118
 38 Mo    0.00000   -0.00615    0.00449
 39 O    -0.00827   -0.00458   -0.00208
 40 O     0.00827   -0.00458   -0.00208
 41 O    -0.00000    0.02721    0.02895
 42 O     0.00000    0.00102   -0.00140
 43 Mo   -0.00000    0.00884   -0.02092
 44 Mo   -0.00000    0.34639   -0.28517
 45 O    -0.01851    0.05084    0.03562
 46 O     0.01851    0.05084    0.03562
 47 O     0.00000   -0.03496    0.02615
 48 O     0.00000   -0.00299    0.75303
 49 Mo   -0.00000    0.01909   -3.07631
 50 Mo   -0.00000    0.00400    2.34314
 51 O     2.47431    0.00043   -0.42734
 52 O    -2.47431    0.00043   -0.42734
 53 O    -0.00000    0.02103    2.33377
 54 O    -0.00000    0.00572   -2.99070
 55 Mo    0.00000   -0.02965    0.12199
 56 Mo    0.00000   -0.02168   -0.02877
 57 O     2.60024    0.03015   -0.27661
 58 O    -2.60024    0.03015   -0.27661
 59 O     0.00000   -0.06736    2.44725
 60 O     0.00000    0.00023    0.00517
 61 Mo    0.00000   -0.00018    0.00226
 62 Mo    0.00000   -0.00802   -0.00205
 63 O    -0.00035    0.00031   -0.00281
 64 O     0.00035    0.00031   -0.00281
 65 O    -0.00000    0.04033   -0.00211
 66 O     0.00000    0.00280   -0.00013
 67 Mo   -0.00000    0.05397    0.02422
 68 Mo    0.00000   -0.08493    0.05164
 69 O     0.06136    0.04296   -0.09575
 70 O    -0.06136    0.04296   -0.09575
 71 O     0.00000   -0.03465   -0.04905
 72 O    -0.00000    0.02032    0.27824
 73 N     0.00000   -0.46317   -0.52163
 74 O     0.00000   -0.16059   -0.00261
 75 N     0.00000   -0.06600    0.31627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.299856   26.947714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.854734   25.854212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.275414   24.658944    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.403462   24.805774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:39  -4.06   +inf  -642.577233    2      1      
iter:   2  18:44:01  -3.78  -3.13  -642.709468    3      1      
iter:   3  18:46:21  -4.00  -2.48  -642.564760    3      1      
iter:   4  18:48:40  -4.62  -3.63  -642.563474    3      1      
iter:   5  18:51:00  -4.64  -3.65  -642.562901    3      1      
iter:   6  18:53:20  -5.27  -4.03  -642.562688    3      1      
iter:   7  18:55:42  -5.56  -4.47  -642.562684    2      1      
iter:   8  18:58:03  -5.61  -4.53  -642.562355    2      1      
iter:   9  19:00:25  -5.88  -4.50  -642.563023    2      1      
iter:  10  19:02:45  -6.19  -4.24  -642.562563    2      1      
iter:  11  19:05:05  -6.32  -4.88  -642.562595    2      1      
iter:  12  19:07:25  -6.70  -4.92  -642.562535    2      1      
iter:  13  19:09:45  -6.99  -4.92  -642.562610    2      1      
iter:  14  19:12:05  -7.18  -4.88  -642.562516    2      1      
iter:  15  19:14:23  -7.51  -5.13  -642.562620    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241147, -45.587779, -0.009240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.976358
Potential:     -430.021269
External:        +0.000000
XC:            -445.269517
Entropy (-ST):   -1.250666
Local:          +13.377142
--------------------------
Free energy:   -643.187953
Extrapolated:  -642.562620

Fermi level: -4.86723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73792    0.04785
  0   322     -4.68890    0.03198
  0   323     -4.68625    0.03126
  0   324     -4.66080    0.02502

  1   321     -4.97884    0.33478
  1   322     -4.96241    0.32065
  1   323     -4.93988    0.29956
  1   324     -4.88403    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00827    0.76454
  1 Mo    0.00000   -0.01862   -3.05357
  2 Mo    0.00000   -0.00299    2.34734
  3 O     2.47452    0.00115   -0.42494
  4 O    -2.47452    0.00115   -0.42494
  5 O     0.00000   -0.01357    2.33370
  6 O    -0.00000    0.00273   -3.01468
  7 Mo    0.00000   -0.17064   -0.17962
  8 Mo   -0.00000    0.05275   -0.16694
  9 O     2.62510    0.02230   -0.24707
 10 O    -2.62510    0.02230   -0.24707
 11 O     0.00000   -0.02376    2.22304
 12 O     0.00000    0.00508    0.00213
 13 Mo    0.00000   -0.03066   -0.01546
 14 Mo    0.00000    0.00404   -0.00721
 15 O     0.00476   -0.00166    0.00031
 16 O    -0.00476   -0.00166    0.00031
 17 O     0.00000   -0.01669    0.05032
 18 O     0.00000   -0.00503   -0.01371
 19 Mo    0.00000   -0.01277    0.04309
 20 Mo   -0.00000    0.11675    0.01055
 21 O    -0.04382    0.02631    0.06136
 22 O     0.04382    0.02631    0.06136
 23 O     0.00000   -0.00441   -0.00937
 24 O     0.00000   -0.00148    0.76272
 25 Mo    0.00000   -0.01687   -3.09114
 26 Mo    0.00000   -0.00251    2.35872
 27 O     2.47828   -0.00050   -0.42624
 28 O    -2.47828   -0.00050   -0.42624
 29 O    -0.00000    0.01080    2.31534
 30 O     0.00000   -0.01753   -2.99433
 31 Mo   -0.00000    0.26063   -0.09695
 32 Mo    0.00000   -0.00752    0.04037
 33 O     2.61207   -0.03124   -0.26774
 34 O    -2.61207   -0.03124   -0.26774
 35 O    -0.00000    0.03711    2.21626
 36 O     0.00000   -0.00369    0.00517
 37 Mo    0.00000   -0.02517    0.00123
 38 Mo    0.00000   -0.00612    0.00416
 39 O    -0.00791   -0.00450   -0.00171
 40 O     0.00791   -0.00450   -0.00171
 41 O    -0.00000    0.02699    0.02834
 42 O     0.00000    0.00108   -0.00113
 43 Mo   -0.00000    0.00872   -0.01918
 44 Mo   -0.00000    0.34532   -0.29185
 45 O    -0.01777    0.04994    0.03666
 46 O     0.01777    0.04994    0.03666
 47 O     0.00000   -0.03516    0.02613
 48 O     0.00000   -0.00299    0.75363
 49 Mo   -0.00000    0.01911   -3.07823
 50 Mo   -0.00000    0.00400    2.34126
 51 O     2.47309    0.00043   -0.42798
 52 O    -2.47309    0.00043   -0.42798
 53 O    -0.00000    0.02103    2.33313
 54 O    -0.00000    0.00562   -2.99248
 55 Mo    0.00000   -0.02964    0.12070
 56 Mo    0.00000   -0.02168   -0.02957
 57 O     2.60030    0.03013   -0.27708
 58 O    -2.60030    0.03013   -0.27708
 59 O     0.00000   -0.06737    2.44727
 60 O     0.00000    0.00022    0.00510
 61 Mo    0.00000    0.00001    0.00196
 62 Mo    0.00000   -0.00813   -0.00226
 63 O     0.00005    0.00019   -0.00234
 64 O    -0.00005    0.00019   -0.00234
 65 O    -0.00000    0.04021   -0.00230
 66 O     0.00000    0.00276    0.00005
 67 Mo   -0.00000    0.05350    0.02633
 68 Mo    0.00000   -0.08441    0.05302
 69 O     0.06105    0.04318   -0.09472
 70 O    -0.06105    0.04318   -0.09472
 71 O     0.00000   -0.03421   -0.04851
 72 O     0.00000   -0.07368    0.07498
 73 N     0.00000   -0.29013   -0.11509
 74 O     0.00000   -0.15516    0.00584
 75 N     0.00000   -0.17790    0.08091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.298716   26.949776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.852463   25.854508    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.275551   24.658679    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.406774   24.805651    ( 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  19:28:10  -3.97   +inf  -642.566389    3      1      
iter:   2  19:30:33  -3.65  -3.08  -642.823463    2      1      
iter:   3  19:32:55  -3.94  -2.44  -642.564017    3      1      
iter:   4  19:35:15  -4.56  -3.59  -642.563294    3      1      
iter:   5  19:37:35  -4.70  -3.88  -642.561916    3      1      
iter:   6  19:39:54  -5.13  -3.97  -642.562592    3      1      
iter:   7  19:42:15  -5.53  -4.51  -642.562588    2      1      
iter:   8  19:44:36  -5.81  -4.52  -642.562439    2      1      
iter:   9  19:46:58  -5.87  -4.57  -642.562736    2      1      
iter:  10  19:49:19  -6.21  -4.48  -642.562161    2      1      
iter:  11  19:51:40  -6.37  -4.22  -642.562499    2      1      
iter:  12  19:53:59  -6.76  -4.91  -642.562545    2      1      
iter:  13  19:56:18  -7.09  -4.89  -642.562526    2      1      
iter:  14  19:58:25  -7.26  -5.14  -642.562516    2      1      
iter:  15  20:00:33  -7.51  -5.27  -642.562489    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241181, -45.586835, -0.014249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.048518
Potential:     -430.084747
External:        +0.000000
XC:            -445.277584
Entropy (-ST):   -1.250826
Local:          +13.376738
--------------------------
Free energy:   -643.187902
Extrapolated:  -642.562489

Fermi level: -4.87174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74277    0.04798
  0   322     -4.69329    0.03194
  0   323     -4.69080    0.03127
  0   324     -4.66524    0.02501

  1   321     -4.98321    0.33467
  1   322     -4.96699    0.32072
  1   323     -4.94415    0.29934
  1   324     -4.88883    0.24116



Forces in eV/Ang:
  0 O    -0.00000    0.00826    0.76434
  1 Mo    0.00000   -0.01864   -3.05292
  2 Mo    0.00000   -0.00299    2.34839
  3 O     2.47549    0.00115   -0.42456
  4 O    -2.47549    0.00115   -0.42456
  5 O     0.00000   -0.01358    2.33388
  6 O    -0.00000    0.00271   -3.01306
  7 Mo    0.00000   -0.17064   -0.17831
  8 Mo   -0.00000    0.05275   -0.16647
  9 O     2.62504    0.02230   -0.24683
 10 O    -2.62504    0.02230   -0.24683
 11 O     0.00000   -0.02378    2.22287
 12 O     0.00000    0.00504    0.00186
 13 Mo    0.00000   -0.03048   -0.01570
 14 Mo    0.00000    0.00400   -0.00759
 15 O     0.00447   -0.00173    0.00007
 16 O    -0.00447   -0.00173    0.00007
 17 O     0.00000   -0.01795    0.05079
 18 O     0.00000   -0.00499   -0.01396
 19 Mo    0.00000   -0.01279    0.04210
 20 Mo   -0.00000    0.11929    0.00765
 21 O    -0.04349    0.02637    0.06185
 22 O     0.04349    0.02637    0.06185
 23 O     0.00000   -0.00439   -0.00964
 24 O     0.00000   -0.00147    0.76252
 25 Mo    0.00000   -0.01683   -3.09046
 26 Mo    0.00000   -0.00251    2.35976
 27 O     2.47923   -0.00049   -0.42586
 28 O    -2.47923   -0.00049   -0.42586
 29 O    -0.00000    0.01083    2.31567
 30 O     0.00000   -0.01761   -2.99274
 31 Mo   -0.00000    0.26065   -0.09564
 32 Mo    0.00000   -0.00752    0.04093
 33 O     2.61200   -0.03125   -0.26749
 34 O    -2.61200   -0.03125   -0.26749
 35 O    -0.00000    0.03710    2.21605
 36 O     0.00000   -0.00370    0.00512
 37 Mo    0.00000   -0.02518    0.00169
 38 Mo    0.00000   -0.00628    0.00426
 39 O    -0.00822   -0.00450   -0.00212
 40 O     0.00822   -0.00450   -0.00212
 41 O    -0.00000    0.02714    0.02752
 42 O     0.00000    0.00101   -0.00158
 43 Mo   -0.00000    0.00857   -0.01967
 44 Mo   -0.00000    0.34444   -0.30050
 45 O    -0.01688    0.04998    0.03570
 46 O     0.01688    0.04998    0.03570
 47 O     0.00000   -0.03468    0.02521
 48 O     0.00000   -0.00300    0.75343
 49 Mo   -0.00000    0.01907   -3.07753
 50 Mo   -0.00000    0.00400    2.34229
 51 O     2.47405    0.00043   -0.42761
 52 O    -2.47405    0.00043   -0.42761
 53 O    -0.00000    0.02102    2.33334
 54 O    -0.00000    0.00571   -2.99092
 55 Mo    0.00000   -0.02965    0.12195
 56 Mo    0.00000   -0.02168   -0.02906
 57 O     2.60024    0.03013   -0.27684
 58 O    -2.60024    0.03013   -0.27684
 59 O     0.00000   -0.06737    2.44729
 60 O     0.00000    0.00018    0.00483
 61 Mo    0.00000   -0.00033    0.00198
 62 Mo    0.00000   -0.00792   -0.00227
 63 O    -0.00029    0.00029   -0.00279
 64 O     0.00029    0.00029   -0.00279
 65 O    -0.00000    0.04072   -0.00221
 66 O     0.00000    0.00275   -0.00017
 67 Mo   -0.00000    0.05346    0.02670
 68 Mo    0.00000   -0.08485    0.05297
 69 O     0.06136    0.04362   -0.09536
 70 O    -0.06136    0.04362   -0.09536
 71 O     0.00000   -0.03456   -0.04912
 72 O     0.00000   -0.14112   -0.05017
 73 N     0.00000   -0.15816    0.17422
 74 O     0.00000   -0.15428    0.01585
 75 N     0.00000   -0.27032   -0.06153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.292905   26.955475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.848578   25.857752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.277370   24.658271    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.415971   24.805105    ( 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  20:09:35  -3.25   +inf  -642.566013    3      1      
iter:   2  20:11:58  -3.87  -3.42  -642.582990    3      1      
iter:   3  20:14:19  -4.21  -2.83  -642.563150    3      1      
iter:   4  20:16:39  -4.35  -3.63  -642.562045    3      1      
iter:   5  20:18:59  -4.42  -3.54  -642.561169    3      1      
iter:   6  20:21:20  -5.23  -4.18  -642.560856    2      1      
iter:   7  20:23:42  -5.45  -4.45  -642.560912    2      1      
iter:   8  20:26:04  -5.49  -4.54  -642.560393    2      1      
iter:   9  20:28:25  -5.70  -4.19  -642.561019    2      1      
iter:  10  20:30:45  -6.01  -4.55  -642.560912    2      1      
iter:  11  20:33:05  -6.34  -4.78  -642.560726    2      1      
iter:  12  20:35:26  -6.60  -4.52  -642.560899    2      1      
iter:  13  20:37:46  -6.91  -4.88  -642.560879    2      1      
iter:  14  20:40:07  -7.21  -5.12  -642.560777    2      1      
iter:  15  20:42:25  -7.43  -4.90  -642.560888    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241197, -45.583959, -0.018654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.119963
Potential:     -430.143764
External:        +0.000000
XC:            -445.289533
Entropy (-ST):   -1.250659
Local:          +13.377776
--------------------------
Free energy:   -643.186218
Extrapolated:  -642.560888

Fermi level: -4.87610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74693    0.04791
  0   322     -4.69768    0.03195
  0   323     -4.69511    0.03126
  0   324     -4.66962    0.02501

  1   321     -4.98767    0.33475
  1   322     -4.97132    0.32069
  1   323     -4.94868    0.29951
  1   324     -4.89299    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00825    0.76484
  1 Mo    0.00000   -0.01865   -3.05351
  2 Mo    0.00000   -0.00299    2.34778
  3 O     2.47475    0.00116   -0.42481
  4 O    -2.47475    0.00116   -0.42481
  5 O     0.00000   -0.01359    2.33374
  6 O    -0.00000    0.00271   -3.01433
  7 Mo    0.00000   -0.17059   -0.17930
  8 Mo   -0.00000    0.05275   -0.16694
  9 O     2.62506    0.02231   -0.24707
 10 O    -2.62506    0.02231   -0.24707
 11 O     0.00000   -0.02376    2.22297
 12 O     0.00000    0.00510    0.00215
 13 Mo    0.00000   -0.03084   -0.01598
 14 Mo    0.00000    0.00404   -0.00715
 15 O     0.00456   -0.00178    0.00031
 16 O    -0.00456   -0.00178    0.00031
 17 O     0.00000   -0.02180    0.05189
 18 O     0.00000   -0.00495   -0.01402
 19 Mo    0.00000   -0.01316    0.04121
 20 Mo   -0.00000    0.13061    0.00781
 21 O    -0.04223    0.02683    0.06299
 22 O     0.04223    0.02683    0.06299
 23 O     0.00000   -0.00425   -0.00919
 24 O     0.00000   -0.00148    0.76300
 25 Mo    0.00000   -0.01682   -3.09106
 26 Mo    0.00000   -0.00253    2.35913
 27 O     2.47851   -0.00050   -0.42612
 28 O    -2.47851   -0.00050   -0.42612
 29 O    -0.00000    0.01081    2.31550
 30 O     0.00000   -0.01756   -2.99398
 31 Mo   -0.00000    0.26060   -0.09659
 32 Mo    0.00000   -0.00751    0.04012
 33 O     2.61204   -0.03122   -0.26769
 34 O    -2.61204   -0.03122   -0.26769
 35 O    -0.00000    0.03711    2.21616
 36 O     0.00000   -0.00368    0.00553
 37 Mo    0.00000   -0.02549    0.00259
 38 Mo    0.00000   -0.00625    0.00454
 39 O    -0.00818   -0.00442   -0.00195
 40 O     0.00818   -0.00442   -0.00195
 41 O    -0.00000    0.02790    0.02727
 42 O     0.00000    0.00106   -0.00163
 43 Mo   -0.00000    0.00878   -0.01901
 44 Mo   -0.00000    0.34661   -0.30730
 45 O    -0.01597    0.05059    0.03440
 46 O     0.01597    0.05059    0.03440
 47 O     0.00000   -0.03481    0.02477
 48 O     0.00000   -0.00298    0.75394
 49 Mo   -0.00000    0.01906   -3.07815
 50 Mo   -0.00000    0.00401    2.34165
 51 O     2.47332    0.00043   -0.42786
 52 O    -2.47332    0.00043   -0.42786
 53 O    -0.00000    0.02105    2.33316
 54 O    -0.00000    0.00566   -2.99214
 55 Mo    0.00000   -0.02966    0.12100
 56 Mo    0.00000   -0.02168   -0.02937
 57 O     2.60029    0.03010   -0.27705
 58 O    -2.60029    0.03010   -0.27705
 59 O     0.00000   -0.06737    2.44721
 60 O     0.00000   -0.00007    0.00474
 61 Mo    0.00000   -0.00061    0.00211
 62 Mo    0.00000   -0.00804   -0.00205
 63 O    -0.00020    0.00029   -0.00252
 64 O     0.00020    0.00029   -0.00252
 65 O    -0.00000    0.04204   -0.00213
 66 O     0.00000    0.00276   -0.00050
 67 Mo   -0.00000    0.05333    0.02756
 68 Mo    0.00000   -0.08650    0.05518
 69 O     0.06269    0.04496   -0.09748
 70 O    -0.06269    0.04496   -0.09748
 71 O     0.00000   -0.03457   -0.04922
 72 O     0.00000   -0.20135   -0.16639
 73 N    -0.00000    0.00421    0.40806
 74 O     0.00000   -0.16387    0.02877
 75 N     0.00000   -0.45550   -0.18494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.285278   26.961751    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.846539   25.862783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.280052   24.657939    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.426017   24.804374    ( 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  20:51:07  -3.19   +inf  -642.556911    3      1      
iter:   2  20:53:32  -3.89  -3.56  -642.574369    3      1      
iter:   3  20:55:56  -4.27  -3.10  -642.558197    2      1      
iter:   4  20:58:19  -4.68  -3.52  -642.558581    3      1      
iter:   5  21:00:42  -4.90  -4.23  -642.558302    3      1      
iter:   6  21:03:03  -5.03  -4.34  -642.558363    3      1      
iter:   7  21:05:23  -5.40  -4.42  -642.558398    2      1      
iter:   8  21:07:43  -5.57  -4.72  -642.558488    2      1      
iter:   9  21:10:03  -5.90  -4.69  -642.558505    2      1      
iter:  10  21:12:23  -6.19  -4.59  -642.557950    2      1      
iter:  11  21:14:44  -6.45  -4.17  -642.558455    2      1      
iter:  12  21:17:06  -6.74  -4.89  -642.558398    2      1      
iter:  13  21:19:27  -6.98  -5.13  -642.558390    2      1      
iter:  14  21:21:48  -7.19  -5.07  -642.558377    2      1      
iter:  15  21:24:08  -7.56  -5.14  -642.558378    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241188, -45.580471, -0.017379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.107880
Potential:     -430.130811
External:        +0.000000
XC:            -445.290090
Entropy (-ST):   -1.250782
Local:          +13.380034
--------------------------
Free energy:   -643.183769
Extrapolated:  -642.558378

Fermi level: -4.87460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74565    0.04799
  0   322     -4.69602    0.03191
  0   323     -4.69363    0.03126
  0   324     -4.66809    0.02501

  1   321     -4.98611    0.33470
  1   322     -4.96991    0.32077
  1   323     -4.94705    0.29938
  1   324     -4.89170    0.24117



Forces in eV/Ang:
  0 O    -0.00000    0.00824    0.76465
  1 Mo    0.00000   -0.01865   -3.05307
  2 Mo    0.00000   -0.00298    2.34853
  3 O     2.47534    0.00117   -0.42457
  4 O    -2.47534    0.00117   -0.42457
  5 O     0.00000   -0.01361    2.33402
  6 O    -0.00000    0.00270   -3.01383
  7 Mo    0.00000   -0.17057   -0.17869
  8 Mo   -0.00000    0.05275   -0.16658
  9 O     2.62514    0.02232   -0.24687
 10 O    -2.62514    0.02232   -0.24687
 11 O     0.00000   -0.02377    2.22280
 12 O     0.00000    0.00521    0.00236
 13 Mo    0.00000   -0.03142   -0.01677
 14 Mo    0.00000    0.00403   -0.00701
 15 O     0.00455   -0.00183    0.00038
 16 O    -0.00455   -0.00183    0.00038
 17 O     0.00000   -0.02679    0.05444
 18 O     0.00000   -0.00491   -0.01369
 19 Mo    0.00000   -0.01305    0.03976
 20 Mo   -0.00000    0.15017    0.01066
 21 O    -0.04031    0.02684    0.06211
 22 O     0.04031    0.02684    0.06211
 23 O     0.00000   -0.00394   -0.01014
 24 O     0.00000   -0.00148    0.76278
 25 Mo    0.00000   -0.01677   -3.09062
 26 Mo    0.00000   -0.00254    2.35991
 27 O     2.47909   -0.00050   -0.42588
 28 O    -2.47909   -0.00050   -0.42588
 29 O    -0.00000    0.01081    2.31585
 30 O     0.00000   -0.01758   -2.99347
 31 Mo   -0.00000    0.26058   -0.09598
 32 Mo    0.00000   -0.00751    0.04021
 33 O     2.61213   -0.03119   -0.26748
 34 O    -2.61213   -0.03119   -0.26748
 35 O    -0.00000    0.03710    2.21600
 36 O     0.00000   -0.00379    0.00604
 37 Mo    0.00000   -0.02566    0.00324
 38 Mo    0.00000   -0.00637    0.00496
 39 O    -0.00826   -0.00443   -0.00211
 40 O     0.00826   -0.00443   -0.00211
 41 O    -0.00000    0.02877    0.02729
 42 O     0.00000    0.00111   -0.00175
 43 Mo   -0.00000    0.00817   -0.01882
 44 Mo   -0.00000    0.35069   -0.30952
 45 O    -0.01592    0.05166    0.03254
 46 O     0.01592    0.05166    0.03254
 47 O     0.00000   -0.03454    0.02426
 48 O     0.00000   -0.00297    0.75375
 49 Mo   -0.00000    0.01901   -3.07768
 50 Mo   -0.00000    0.00401    2.34243
 51 O     2.47392    0.00043   -0.42761
 52 O    -2.47392    0.00043   -0.42761
 53 O    -0.00000    0.02107    2.33339
 54 O    -0.00000    0.00570   -2.99164
 55 Mo    0.00000   -0.02968    0.12154
 56 Mo    0.00000   -0.02169   -0.02887
 57 O     2.60039    0.03007   -0.27685
 58 O    -2.60039    0.03007   -0.27685
 59 O     0.00000   -0.06735    2.44711
 60 O     0.00000   -0.00025    0.00456
 61 Mo    0.00000   -0.00109    0.00220
 62 Mo    0.00000   -0.00791   -0.00171
 63 O    -0.00029    0.00038   -0.00263
 64 O     0.00029    0.00038   -0.00263
 65 O    -0.00000    0.04393   -0.00127
 66 O     0.00000    0.00275   -0.00053
 67 Mo   -0.00000    0.05392    0.02719
 68 Mo    0.00000   -0.09065    0.05381
 69 O     0.06446    0.04621   -0.10008
 70 O    -0.06446    0.04621   -0.10008
 71 O     0.00000   -0.03532   -0.05000
 72 O     0.00000   -0.18875   -0.10974
 73 N     0.00000   -0.01845    0.24160
 74 O     0.00000   -0.17139    0.03457
 75 N     0.00000   -0.38651   -0.09694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.279557   26.965558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.846507   25.866252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.281281   24.657900    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.432922   24.804063    ( 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  21:35:09  -3.53   +inf  -642.568717    3      1      
iter:   2  21:37:33  -3.70  -3.17  -642.706507    3      1      
iter:   3  21:39:57  -4.09  -2.49  -642.557602    3      1      
iter:   4  21:42:21  -4.60  -3.79  -642.557185    3      1      
iter:   5  21:44:46  -5.03  -4.31  -642.556941    2      1      
iter:   6  21:47:10  -5.21  -4.43  -642.557013    2      1      
iter:   7  21:49:34  -5.60  -4.56  -642.556922    2      1      
iter:   8  21:51:58  -5.85  -4.62  -642.557103    1      1      
iter:   9  21:54:22  -6.05  -4.67  -642.556820    2      1      
iter:  10  21:56:45  -6.36  -4.46  -642.557018    2      1      
iter:  11  21:59:07  -6.78  -4.76  -642.557009    2      1      
iter:  12  22:01:28  -7.12  -4.96  -642.556944    2      1      
iter:  13  22:03:47  -7.27  -5.15  -642.556968    2      1      
iter:  14  22:06:06  -7.49  -5.20  -642.556953    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241190, -45.577805, -0.014419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.122519
Potential:     -430.134614
External:        +0.000000
XC:            -445.301251
Entropy (-ST):   -1.250775
Local:          +13.381781
--------------------------
Free energy:   -643.182340
Extrapolated:  -642.556953

Fermi level: -4.87177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74272    0.04795
  0   322     -4.69331    0.03194
  0   323     -4.69077    0.03125
  0   324     -4.66533    0.02502

  1   321     -4.98326    0.33469
  1   322     -4.96700    0.32071
  1   323     -4.94428    0.29944
  1   324     -4.88881    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00824    0.76455
  1 Mo    0.00000   -0.01866   -3.05287
  2 Mo    0.00000   -0.00298    2.34840
  3 O     2.47518    0.00117   -0.42461
  4 O    -2.47518    0.00117   -0.42461
  5 O     0.00000   -0.01361    2.33415
  6 O    -0.00000    0.00270   -3.01378
  7 Mo    0.00000   -0.17059   -0.17890
  8 Mo   -0.00000    0.05276   -0.16660
  9 O     2.62492    0.02233   -0.24680
 10 O    -2.62492    0.02233   -0.24680
 11 O     0.00000   -0.02376    2.22265
 12 O     0.00000    0.00538    0.00261
 13 Mo    0.00000   -0.03200   -0.01799
 14 Mo    0.00000    0.00414   -0.00714
 15 O     0.00454   -0.00177    0.00039
 16 O    -0.00454   -0.00177    0.00039
 17 O     0.00000   -0.03013    0.05539
 18 O     0.00000   -0.00475   -0.01359
 19 Mo    0.00000   -0.01317    0.04025
 20 Mo   -0.00000    0.15929    0.01386
 21 O    -0.04004    0.02719    0.06409
 22 O     0.04004    0.02719    0.06409
 23 O     0.00000   -0.00403   -0.00928
 24 O     0.00000   -0.00150    0.76264
 25 Mo    0.00000   -0.01673   -3.09042
 26 Mo    0.00000   -0.00254    2.35978
 27 O     2.47893   -0.00051   -0.42591
 28 O    -2.47893   -0.00051   -0.42591
 29 O    -0.00000    0.01078    2.31596
 30 O     0.00000   -0.01754   -2.99340
 31 Mo   -0.00000    0.26061   -0.09614
 32 Mo    0.00000   -0.00753    0.03989
 33 O     2.61193   -0.03117   -0.26733
 34 O    -2.61193   -0.03117   -0.26733
 35 O    -0.00000    0.03711    2.21593
 36 O     0.00000   -0.00387    0.00646
 37 Mo    0.00000   -0.02584    0.00287
 38 Mo    0.00000   -0.00642    0.00456
 39 O    -0.00829   -0.00443   -0.00214
 40 O     0.00829   -0.00443   -0.00214
 41 O    -0.00000    0.02924    0.02772
 42 O     0.00000    0.00116   -0.00131
 43 Mo   -0.00000    0.00793   -0.01846
 44 Mo   -0.00000    0.35533   -0.30794
 45 O    -0.01500    0.05290    0.03147
 46 O     0.01500    0.05290    0.03147
 47 O     0.00000   -0.03516    0.02547
 48 O     0.00000   -0.00296    0.75363
 49 Mo   -0.00000    0.01898   -3.07749
 50 Mo   -0.00000    0.00400    2.34231
 51 O     2.47376    0.00043   -0.42765
 52 O    -2.47376    0.00043   -0.42765
 53 O    -0.00000    0.02109    2.33347
 54 O    -0.00000    0.00567   -2.99157
 55 Mo    0.00000   -0.02969    0.12141
 56 Mo    0.00000   -0.02170   -0.02876
 57 O     2.60019    0.03004   -0.27673
 58 O    -2.60019    0.03004   -0.27673
 59 O     0.00000   -0.06735    2.44687
 60 O     0.00000   -0.00046    0.00445
 61 Mo    0.00000   -0.00113    0.00143
 62 Mo    0.00000   -0.00796   -0.00197
 63 O    -0.00022    0.00034   -0.00262
 64 O     0.00022    0.00034   -0.00262
 65 O    -0.00000    0.04502   -0.00217
 66 O     0.00000    0.00264   -0.00050
 67 Mo   -0.00000    0.05445    0.02642
 68 Mo    0.00000   -0.08984    0.05741
 69 O     0.06570    0.04661   -0.10075
 70 O    -0.06570    0.04661   -0.10075
 71 O     0.00000   -0.03500   -0.04883
 72 O     0.00000   -0.13012    0.02270
 73 N     0.00000   -0.08124   -0.00064
 74 O     0.00000   -0.18068    0.03572
 75 N     0.00000   -0.30686    0.01608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.273798   26.969861    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.848153   25.868849    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.281647   24.658116    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.439584   24.803942    ( 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  22:12:32  -3.56   +inf  -642.558100    3      1      
iter:   2  22:14:55  -4.14  -3.58  -642.571000    3      1      
iter:   3  22:17:19  -4.52  -2.91  -642.555514    3      1      
iter:   4  22:19:43  -5.01  -4.25  -642.555489    2      1      
iter:   5  22:22:07  -5.37  -4.41  -642.555391    2      1      
iter:   6  22:24:31  -5.42  -4.37  -642.555396    2      1      
iter:   7  22:26:55  -5.62  -4.64  -642.555365    2      1      
iter:   8  22:29:19  -6.08  -4.84  -642.555383    2      1      
iter:   9  22:31:43  -6.39  -4.97  -642.555500    2      1      
iter:  10  22:34:07  -6.84  -4.78  -642.555219    2      1      
iter:  11  22:36:31  -6.97  -4.57  -642.555464    2      1      
iter:  12  22:38:54  -7.19  -4.77  -642.555407    2      1      
iter:  13  22:41:18  -7.44  -5.08  -642.555368    2      1      

Converged after 13 iterations.

Dipole moment: (-59.241185, -45.574594, -0.012918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.094728
Potential:     -430.104836
External:        +0.000000
XC:            -445.302029
Entropy (-ST):   -1.250826
Local:          +13.382182
--------------------------
Free energy:   -643.180781
Extrapolated:  -642.555368

Fermi level: -4.87041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74142    0.04797
  0   322     -4.69195    0.03194
  0   323     -4.68942    0.03126
  0   324     -4.66399    0.02503

  1   321     -4.98189    0.33468
  1   322     -4.96566    0.32072
  1   323     -4.94290    0.29941
  1   324     -4.88744    0.24110



Forces in eV/Ang:
  0 O    -0.00000    0.00821    0.76439
  1 Mo    0.00000   -0.01870   -3.05290
  2 Mo    0.00000   -0.00299    2.34858
  3 O     2.47523    0.00115   -0.42448
  4 O    -2.47523    0.00115   -0.42448
  5 O     0.00000   -0.01364    2.33432
  6 O    -0.00000    0.00268   -3.01356
  7 Mo    0.00000   -0.17061   -0.17844
  8 Mo   -0.00000    0.05278   -0.16646
  9 O     2.62500    0.02234   -0.24673
 10 O    -2.62500    0.02234   -0.24673
 11 O     0.00000   -0.02378    2.22280
 12 O     0.00000    0.00540    0.00283
 13 Mo    0.00000   -0.03248   -0.01860
 14 Mo    0.00000    0.00418   -0.00733
 15 O     0.00454   -0.00180    0.00032
 16 O    -0.00454   -0.00180    0.00032
 17 O     0.00000   -0.03376    0.05733
 18 O     0.00000   -0.00475   -0.01361
 19 Mo    0.00000   -0.01286    0.04055
 20 Mo   -0.00000    0.17029    0.01575
 21 O    -0.03942    0.02763    0.06446
 22 O     0.03942    0.02763    0.06446
 23 O     0.00000   -0.00407   -0.00941
 24 O     0.00000   -0.00148    0.76246
 25 Mo    0.00000   -0.01668   -3.09044
 26 Mo    0.00000   -0.00253    2.35995
 27 O     2.47901   -0.00051   -0.42578
 28 O    -2.47901   -0.00051   -0.42578
 29 O    -0.00000    0.01080    2.31619
 30 O     0.00000   -0.01753   -2.99320
 31 Mo   -0.00000    0.26060   -0.09571
 32 Mo    0.00000   -0.00755    0.03986
 33 O     2.61202   -0.03116   -0.26724
 34 O    -2.61202   -0.03116   -0.26724
 35 O    -0.00000    0.03713    2.21610
 36 O     0.00000   -0.00393    0.00703
 37 Mo    0.00000   -0.02588    0.00330
 38 Mo    0.00000   -0.00646    0.00432
 39 O    -0.00832   -0.00442   -0.00234
 40 O     0.00832   -0.00442   -0.00234
 41 O    -0.00000    0.02945    0.02806
 42 O     0.00000    0.00121   -0.00139
 43 Mo   -0.00000    0.00750   -0.01782
 44 Mo   -0.00000    0.36076   -0.29845
 45 O    -0.01455    0.05391    0.02977
 46 O     0.01455    0.05391    0.02977
 47 O     0.00000   -0.03557    0.02608
 48 O     0.00000   -0.00295    0.75349
 49 Mo   -0.00000    0.01897   -3.07749
 50 Mo   -0.00000    0.00401    2.34246
 51 O     2.47381    0.00045   -0.42752
 52 O    -2.47381    0.00045   -0.42752
 53 O    -0.00000    0.02111    2.33357
 54 O    -0.00000    0.00570   -2.99139
 55 Mo    0.00000   -0.02968    0.12184
 56 Mo    0.00000   -0.02172   -0.02851
 57 O     2.60029    0.03002   -0.27665
 58 O    -2.60029    0.03002   -0.27665
 59 O     0.00000   -0.06735    2.44709
 60 O     0.00000   -0.00063    0.00449
 61 Mo    0.00000   -0.00124    0.00120
 62 Mo    0.00000   -0.00797   -0.00200
 63 O    -0.00033    0.00034   -0.00279
 64 O     0.00033    0.00034   -0.00279
 65 O    -0.00000    0.04632   -0.00169
 66 O     0.00000    0.00259   -0.00072
 67 Mo   -0.00000    0.05448    0.02682
 68 Mo    0.00000   -0.09005    0.05911
 69 O     0.06586    0.04646   -0.10113
 70 O    -0.06586    0.04646   -0.10113
 71 O     0.00000   -0.03493   -0.04854
 72 O     0.00000   -0.08363    0.11334
 73 N     0.00000   -0.14848   -0.16718
 74 O     0.00000   -0.18112    0.02513
 75 N     0.00000   -0.32794    0.10471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.246402   26.992953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.856161   25.879645    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.285213   24.658630    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.471009   24.803972    ( 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  22:49:47  -2.19   +inf  -642.564590    4      1      
iter:   2  22:52:09  -2.85  -2.99  -642.819225    3      1      
iter:   3  22:54:32  -3.27  -2.36  -642.553229    3      1      
iter:   4  22:56:57  -3.60  -3.17  -642.547072    3      1      
iter:   5  22:59:20  -3.76  -3.50  -642.543856    3      1      
iter:   6  23:01:44  -4.02  -3.69  -642.544745    3      1      
iter:   7  23:04:07  -4.51  -3.82  -642.543503    2      1      
iter:   8  23:06:30  -4.65  -3.81  -642.544304    2      1      
iter:   9  23:08:52  -4.88  -4.04  -642.544214    3      1      
iter:  10  23:11:12  -5.20  -4.06  -642.543771    3      1      
iter:  11  23:13:32  -5.35  -3.66  -642.544121    3      1      
iter:  12  23:15:52  -5.88  -4.31  -642.543785    2      1      
iter:  13  23:18:13  -6.05  -4.33  -642.544183    2      1      
iter:  14  23:20:35  -6.33  -4.48  -642.543912    2      1      
iter:  15  23:22:57  -6.53  -4.61  -642.544135    2      1      
iter:  16  23:25:18  -6.49  -4.73  -642.543966    2      1      
iter:  17  23:27:39  -7.04  -4.89  -642.544157    2      1      
iter:  18  23:29:57  -7.48  -4.60  -642.544022    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241166, -45.559942, -0.014923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.837688
Potential:     -429.888832
External:        +0.000000
XC:            -445.250135
Entropy (-ST):   -1.250823
Local:          +13.382668
--------------------------
Free energy:   -643.169434
Extrapolated:  -642.544022

Fermi level: -4.87234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74321    0.04792
  0   322     -4.69354    0.03185
  0   323     -4.69131    0.03125
  0   324     -4.66591    0.02503

  1   321     -4.98390    0.33474
  1   322     -4.96761    0.32074
  1   323     -4.94489    0.29948
  1   324     -4.88929    0.24101



Forces in eV/Ang:
  0 O    -0.00000    0.00820    0.76487
  1 Mo    0.00000   -0.01880   -3.05364
  2 Mo    0.00000   -0.00295    2.34792
  3 O     2.47504    0.00116   -0.42488
  4 O    -2.47504    0.00116   -0.42488
  5 O     0.00000   -0.01371    2.33422
  6 O    -0.00000    0.00267   -3.01392
  7 Mo    0.00000   -0.17059   -0.17871
  8 Mo   -0.00000    0.05283   -0.16715
  9 O     2.62517    0.02238   -0.24678
 10 O    -2.62517    0.02238   -0.24678
 11 O     0.00000   -0.02378    2.22315
 12 O     0.00000    0.00569    0.00385
 13 Mo    0.00000   -0.03530   -0.02120
 14 Mo    0.00000    0.00444   -0.00627
 15 O     0.00476   -0.00186    0.00100
 16 O    -0.00476   -0.00186    0.00100
 17 O     0.00000   -0.05105    0.06665
 18 O     0.00000   -0.00455   -0.01285
 19 Mo    0.00000   -0.01312    0.03670
 20 Mo   -0.00000    0.23141    0.02238
 21 O    -0.03488    0.02931    0.06512
 22 O     0.03488    0.02931    0.06512
 23 O     0.00000   -0.00348   -0.01258
 24 O     0.00000   -0.00149    0.76279
 25 Mo    0.00000   -0.01648   -3.09117
 26 Mo    0.00000   -0.00258    2.35929
 27 O     2.47880   -0.00049   -0.42617
 28 O    -2.47880   -0.00049   -0.42617
 29 O    -0.00000    0.01078    2.31626
 30 O     0.00000   -0.01746   -2.99361
 31 Mo   -0.00000    0.26061   -0.09597
 32 Mo    0.00000   -0.00765    0.03810
 33 O     2.61226   -0.03105   -0.26718
 34 O    -2.61226   -0.03105   -0.26718
 35 O    -0.00000    0.03714    2.21655
 36 O     0.00000   -0.00428    0.00912
 37 Mo    0.00000   -0.02546    0.00538
 38 Mo    0.00000   -0.00673    0.00532
 39 O    -0.00825   -0.00435   -0.00211
 40 O     0.00825   -0.00435   -0.00211
 41 O    -0.00000    0.03095    0.02950
 42 O     0.00000    0.00120   -0.00099
 43 Mo   -0.00000    0.00671   -0.01819
 44 Mo   -0.00000    0.37975   -0.26902
 45 O    -0.01471    0.05733    0.02580
 46 O     0.01471    0.05733    0.02580
 47 O     0.00000   -0.03518    0.02406
 48 O     0.00000   -0.00294    0.75393
 49 Mo   -0.00000    0.01884   -3.07816
 50 Mo   -0.00000    0.00400    2.34182
 51 O     2.47363    0.00043   -0.42792
 52 O    -2.47363    0.00043   -0.42792
 53 O    -0.00000    0.02119    2.33326
 54 O    -0.00000    0.00569   -2.99176
 55 Mo    0.00000   -0.02973    0.12155
 56 Mo    0.00000   -0.02173   -0.02859
 57 O     2.60053    0.02988   -0.27664
 58 O    -2.60053    0.02988   -0.27664
 59 O     0.00000   -0.06730    2.44731
 60 O     0.00000   -0.00140    0.00435
 61 Mo    0.00000   -0.00204    0.00060
 62 Mo    0.00000   -0.00798   -0.00085
 63 O    -0.00021    0.00040   -0.00227
 64 O     0.00021    0.00040   -0.00227
 65 O    -0.00000    0.05253    0.00031
 66 O     0.00000    0.00239   -0.00095
 67 Mo   -0.00000    0.05590    0.02522
 68 Mo    0.00000   -0.09848    0.05970
 69 O     0.06837    0.04690   -0.10432
 70 O    -0.06837    0.04690   -0.10432
 71 O     0.00000   -0.03609   -0.05106
 72 O    -0.00000    0.01327    0.15203
 73 N     0.00000   -0.31412   -0.51326
 74 O     0.00000   -0.18179   -0.01411
 75 N     0.00000   -0.30546    0.26873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.261571   26.980599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.854179   25.872554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.282506   24.658320    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.453653   24.804237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:40  -2.71   +inf  -642.551826    3      1      
iter:   2  23:43:00  -3.41  -3.41  -642.606743    3      1      
iter:   3  23:45:22  -3.82  -2.78  -642.550592    3      1      
iter:   4  23:47:44  -4.14  -3.62  -642.552067    2      1      
iter:   5  23:50:07  -4.32  -3.70  -642.551601    3      1      
iter:   6  23:52:31  -4.62  -3.79  -642.550804    2      1      
iter:   7  23:54:55  -4.95  -4.13  -642.551412    2      1      
iter:   8  23:57:19  -5.07  -4.07  -642.550689    3      1      
iter:   9  23:59:43  -5.52  -4.32  -642.551032    2      1      
iter:  10  00:02:07  -5.83  -4.33  -642.550825    2      1      
iter:  11  00:04:32  -6.04  -4.61  -642.550698    2      1      
iter:  12  00:06:56  -6.29  -4.43  -642.550997    2      1      
iter:  13  00:09:20  -6.61  -4.44  -642.550822    2      1      
iter:  14  00:11:43  -6.62  -4.89  -642.550851    2      1      
iter:  15  00:14:06  -7.07  -5.01  -642.550796    2      1      
iter:  16  00:16:28  -7.41  -5.02  -642.550874    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241253, -45.566650, -0.015577) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.975822
Potential:     -429.998983
External:        +0.000000
XC:            -445.283396
Entropy (-ST):   -1.250716
Local:          +13.381041
--------------------------
Free energy:   -643.176232
Extrapolated:  -642.550874

Fermi level: -4.87341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74416    0.04787
  0   322     -4.69482    0.03191
  0   323     -4.69238    0.03125
  0   324     -4.66699    0.02503

  1   321     -4.98498    0.33476
  1   322     -4.96860    0.32067
  1   323     -4.94608    0.29959
  1   324     -4.89025    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00822    0.76451
  1 Mo    0.00000   -0.01874   -3.05460
  2 Mo    0.00000   -0.00297    2.34679
  3 O     2.47464    0.00115   -0.42512
  4 O    -2.47464    0.00115   -0.42512
  5 O     0.00000   -0.01366    2.33370
  6 O    -0.00000    0.00267   -3.01426
  7 Mo    0.00000   -0.17062   -0.17902
  8 Mo   -0.00000    0.05281   -0.16726
  9 O     2.62508    0.02237   -0.24703
 10 O    -2.62508    0.02237   -0.24703
 11 O     0.00000   -0.02376    2.22288
 12 O     0.00000    0.00546    0.00310
 13 Mo    0.00000   -0.03376   -0.02057
 14 Mo    0.00000    0.00442   -0.00756
 15 O     0.00489   -0.00181    0.00038
 16 O    -0.00489   -0.00181    0.00038
 17 O     0.00000   -0.04149    0.05949
 18 O     0.00000   -0.00435   -0.01380
 19 Mo    0.00000   -0.01349    0.04288
 20 Mo   -0.00000    0.19814    0.02550
 21 O    -0.03898    0.02844    0.06904
 22 O     0.03898    0.02844    0.06904
 23 O     0.00000   -0.00447   -0.00828
 24 O     0.00000   -0.00149    0.76251
 25 Mo    0.00000   -0.01659   -3.09214
 26 Mo    0.00000   -0.00257    2.35813
 27 O     2.47839   -0.00049   -0.42641
 28 O    -2.47839   -0.00049   -0.42641
 29 O    -0.00000    0.01079    2.31569
 30 O     0.00000   -0.01750   -2.99397
 31 Mo   -0.00000    0.26063   -0.09637
 32 Mo    0.00000   -0.00760    0.03865
 33 O     2.61212   -0.03110   -0.26751
 34 O    -2.61212   -0.03110   -0.26751
 35 O    -0.00000    0.03714    2.21628
 36 O     0.00000   -0.00407    0.00787
 37 Mo    0.00000   -0.02568    0.00376
 38 Mo    0.00000   -0.00658    0.00404
 39 O    -0.00806   -0.00433   -0.00222
 40 O     0.00806   -0.00433   -0.00222
 41 O    -0.00000    0.02997    0.02850
 42 O     0.00000    0.00118   -0.00113
 43 Mo   -0.00000    0.00790   -0.01534
 44 Mo   -0.00000    0.36895   -0.28905
 45 O    -0.01348    0.05512    0.02983
 46 O     0.01348    0.05512    0.02983
 47 O     0.00000   -0.03536    0.02773
 48 O     0.00000   -0.00296    0.75359
 49 Mo   -0.00000    0.01890   -3.07915
 50 Mo   -0.00000    0.00401    2.34069
 51 O     2.47321    0.00043   -0.42816
 52 O    -2.47321    0.00043   -0.42816
 53 O    -0.00000    0.02113    2.33285
 54 O    -0.00000    0.00571   -2.99212
 55 Mo    0.00000   -0.02970    0.12126
 56 Mo    0.00000   -0.02174   -0.02895
 57 O     2.60039    0.02994   -0.27693
 58 O    -2.60039    0.02994   -0.27693
 59 O     0.00000   -0.06733    2.44723
 60 O     0.00000   -0.00090    0.00423
 61 Mo    0.00000   -0.00152    0.00027
 62 Mo    0.00000   -0.00815   -0.00226
 63 O    -0.00004    0.00028   -0.00262
 64 O     0.00004    0.00028   -0.00262
 65 O    -0.00000    0.04885   -0.00274
 66 O     0.00000    0.00232   -0.00095
 67 Mo   -0.00000    0.05458    0.02909
 68 Mo    0.00000   -0.09316    0.06475
 69 O     0.06632    0.04632   -0.09948
 70 O    -0.06632    0.04632   -0.09948
 71 O     0.00000   -0.03512   -0.04706
 72 O     0.00000   -0.08135    0.08271
 73 N     0.00000   -0.23490   -0.20471
 74 O     0.00000   -0.17486    0.01284
 75 N     0.00000   -0.29673    0.07473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.261579   26.980720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.855684   25.871360    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.281833   24.658245    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.454042   24.803753    ( 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  00:24:45  -4.70   +inf  -642.550212    3      1      
iter:   2  00:27:07  -4.08  -3.27  -642.657542    3      1      
iter:   3  00:29:31  -4.27  -2.65  -642.551239    3      1      
iter:   4  00:31:55  -5.00  -3.62  -642.550848    3      1      
iter:   5  00:34:19  -5.34  -4.49  -642.550437    2      1      
iter:   6  00:36:41  -5.84  -4.47  -642.550664    2      1      
iter:   7  00:39:04  -6.16  -4.83  -642.550589    2      1      
iter:   8  00:41:26  -6.44  -4.90  -642.550666    2      1      
iter:   9  00:43:46  -6.65  -5.10  -642.550673    2      1      
iter:  10  00:46:06  -6.85  -5.06  -642.550471    2      1      
iter:  11  00:48:25  -7.29  -4.56  -642.550650    2      1      
iter:  12  00:50:46  -7.67  -5.17  -642.550667    2      1      

Converged after 12 iterations.

Dipole moment: (-59.241227, -45.565533, -0.017416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.988391
Potential:     -430.014317
External:        +0.000000
XC:            -445.279687
Entropy (-ST):   -1.250766
Local:          +13.380329
--------------------------
Free energy:   -643.176050
Extrapolated:  -642.550667

Fermi level: -4.87506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74590    0.04791
  0   322     -4.69644    0.03190
  0   323     -4.69404    0.03125
  0   324     -4.66859    0.02502

  1   321     -4.98661    0.33474
  1   322     -4.97028    0.32069
  1   323     -4.94765    0.29952
  1   324     -4.89196    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00821    0.76457
  1 Mo    0.00000   -0.01876   -3.05394
  2 Mo    0.00000   -0.00298    2.34755
  3 O     2.47492    0.00113   -0.42479
  4 O    -2.47492    0.00113   -0.42479
  5 O     0.00000   -0.01368    2.33388
  6 O    -0.00000    0.00267   -3.01370
  7 Mo    0.00000   -0.17064   -0.17871
  8 Mo   -0.00000    0.05279   -0.16717
  9 O     2.62510    0.02234   -0.24699
 10 O    -2.62510    0.02234   -0.24699
 11 O     0.00000   -0.02378    2.22295
 12 O     0.00000    0.00539    0.00297
 13 Mo    0.00000   -0.03360   -0.02038
 14 Mo    0.00000    0.00438   -0.00735
 15 O     0.00467   -0.00176    0.00039
 16 O    -0.00467   -0.00176    0.00039
 17 O     0.00000   -0.04185    0.05916
 18 O     0.00000   -0.00456   -0.01373
 19 Mo    0.00000   -0.01323    0.04083
 20 Mo   -0.00000    0.19867    0.02279
 21 O    -0.03783    0.02839    0.06663
 22 O     0.03783    0.02839    0.06663
 23 O     0.00000   -0.00436   -0.00996
 24 O     0.00000   -0.00146    0.76258
 25 Mo    0.00000   -0.01658   -3.09146
 26 Mo    0.00000   -0.00254    2.35891
 27 O     2.47870   -0.00048   -0.42609
 28 O    -2.47870   -0.00048   -0.42609
 29 O    -0.00000    0.01083    2.31594
 30 O     0.00000   -0.01748   -2.99337
 31 Mo   -0.00000    0.26066   -0.09604
 32 Mo    0.00000   -0.00758    0.03874
 33 O     2.61214   -0.03109   -0.26747
 34 O    -2.61214   -0.03109   -0.26747
 35 O    -0.00000    0.03717    2.21621
 36 O     0.00000   -0.00406    0.00773
 37 Mo    0.00000   -0.02575    0.00406
 38 Mo    0.00000   -0.00669    0.00428
 39 O    -0.00830   -0.00441   -0.00240
 40 O     0.00830   -0.00441   -0.00240
 41 O    -0.00000    0.02982    0.02780
 42 O     0.00000    0.00126   -0.00145
 43 Mo   -0.00000    0.00744   -0.01719
 44 Mo   -0.00000    0.36978   -0.29751
 45 O    -0.01311    0.05523    0.02821
 46 O     0.01311    0.05523    0.02821
 47 O     0.00000   -0.03508    0.02602
 48 O     0.00000   -0.00297    0.75366
 49 Mo   -0.00000    0.01891   -3.07848
 50 Mo   -0.00000    0.00400    2.34144
 51 O     2.47349    0.00045   -0.42783
 52 O    -2.47349    0.00045   -0.42783
 53 O    -0.00000    0.02112    2.33304
 54 O    -0.00000    0.00569   -2.99156
 55 Mo    0.00000   -0.02971    0.12154
 56 Mo    0.00000   -0.02174   -0.02886
 57 O     2.60039    0.02995   -0.27691
 58 O    -2.60039    0.02995   -0.27691
 59 O     0.00000   -0.06735    2.44716
 60 O     0.00000   -0.00091    0.00406
 61 Mo    0.00000   -0.00160    0.00026
 62 Mo    0.00000   -0.00800   -0.00197
 63 O    -0.00026    0.00032   -0.00270
 64 O     0.00026    0.00032   -0.00270
 65 O    -0.00000    0.04912   -0.00161
 66 O     0.00000    0.00239   -0.00103
 67 Mo   -0.00000    0.05491    0.02801
 68 Mo    0.00000   -0.09317    0.06310
 69 O     0.06611    0.04620   -0.10025
 70 O    -0.06611    0.04620   -0.10025
 71 O     0.00000   -0.03540   -0.04885
 72 O     0.00000   -0.08903    0.02771
 73 N     0.00000   -0.21940   -0.09586
 74 O     0.00000   -0.17106    0.01778
 75 N     0.00000   -0.32212    0.05517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.253474   26.987417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.860481   25.872116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.281924   24.658018    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.465470   24.802638    ( 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  01:04:07  -3.13   +inf  -642.546474    3      1      
iter:   2  01:06:29  -3.83  -3.43  -642.559241    3      1      
iter:   3  01:08:52  -4.21  -3.16  -642.547566    2      1      
iter:   4  01:11:16  -4.48  -3.28  -642.549624    3      1      
iter:   5  01:13:40  -4.50  -3.50  -642.546408    3      1      
iter:   6  01:16:04  -5.10  -4.10  -642.546820    2      1      
iter:   7  01:18:28  -5.29  -4.25  -642.546402    2      1      
iter:   8  01:20:51  -5.47  -4.42  -642.546772    3      1      
iter:   9  01:23:15  -5.80  -4.33  -642.546641    2      1      
iter:  10  01:25:40  -6.19  -4.46  -642.546390    2      1      
iter:  11  01:28:03  -6.54  -4.47  -642.546657    2      1      
iter:  12  01:30:27  -6.82  -4.66  -642.546550    2      1      
iter:  13  01:32:51  -7.00  -4.96  -642.546564    2      1      
iter:  14  01:35:14  -7.06  -5.04  -642.546526    2      1      
iter:  15  01:37:38  -7.31  -5.06  -642.546540    2      1      
iter:  16  01:40:02  -7.69  -5.09  -642.546650    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241215, -45.559301, -0.020943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.012191
Potential:     -430.034157
External:        +0.000000
XC:            -445.279067
Entropy (-ST):   -1.250644
Local:          +13.379705
--------------------------
Free energy:   -643.171972
Extrapolated:  -642.546650

Fermi level: -4.87845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74900    0.04780
  0   322     -4.69994    0.03193
  0   323     -4.69737    0.03123
  0   324     -4.67202    0.02503

  1   321     -4.99002    0.33475
  1   322     -4.97349    0.32053
  1   323     -4.95128    0.29975
  1   324     -4.89511    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00821    0.76552
  1 Mo    0.00000   -0.01878   -3.05378
  2 Mo    0.00000   -0.00295    2.34777
  3 O     2.47420    0.00116   -0.42477
  4 O    -2.47420    0.00116   -0.42477
  5 O     0.00000   -0.01366    2.33358
  6 O    -0.00000    0.00267   -3.01438
  7 Mo    0.00000   -0.17064   -0.17950
  8 Mo   -0.00000    0.05281   -0.16780
  9 O     2.62479    0.02238   -0.24725
 10 O    -2.62479    0.02238   -0.24725
 11 O     0.00000   -0.02374    2.22267
 12 O     0.00000    0.00545    0.00305
 13 Mo    0.00000   -0.03426   -0.02181
 14 Mo    0.00000    0.00442   -0.00786
 15 O     0.00486   -0.00176    0.00012
 16 O    -0.00486   -0.00176    0.00012
 17 O     0.00000   -0.04807    0.06096
 18 O     0.00000   -0.00477   -0.01360
 19 Mo    0.00000   -0.01360    0.03742
 20 Mo   -0.00000    0.22177    0.02164
 21 O    -0.03503    0.02914    0.06544
 22 O     0.03503    0.02914    0.06544
 23 O     0.00000   -0.00405   -0.01055
 24 O     0.00000   -0.00149    0.76347
 25 Mo    0.00000   -0.01651   -3.09129
 26 Mo    0.00000   -0.00259    2.35914
 27 O     2.47797   -0.00050   -0.42606
 28 O    -2.47797   -0.00050   -0.42606
 29 O    -0.00000    0.01080    2.31570
 30 O     0.00000   -0.01742   -2.99404
 31 Mo   -0.00000    0.26066   -0.09687
 32 Mo    0.00000   -0.00763    0.03767
 33 O     2.61185   -0.03106   -0.26766
 34 O    -2.61185   -0.03106   -0.26766
 35 O    -0.00000    0.03717    2.21589
 36 O     0.00000   -0.00407    0.00833
 37 Mo    0.00000   -0.02598    0.00462
 38 Mo    0.00000   -0.00680    0.00334
 39 O    -0.00820   -0.00432   -0.00278
 40 O     0.00820   -0.00432   -0.00278
 41 O    -0.00000    0.03019    0.02727
 42 O     0.00000    0.00134   -0.00108
 43 Mo   -0.00000    0.00737   -0.01838
 44 Mo   -0.00000    0.37256   -0.31071
 45 O    -0.01182    0.05640    0.02553
 46 O     0.01182    0.05640    0.02553
 47 O     0.00000   -0.03557    0.02505
 48 O     0.00000   -0.00294    0.75459
 49 Mo   -0.00000    0.01885   -3.07827
 50 Mo   -0.00000    0.00401    2.34170
 51 O     2.47280    0.00044   -0.42781
 52 O    -2.47280    0.00044   -0.42781
 53 O    -0.00000    0.02115    2.33267
 54 O    -0.00000    0.00565   -2.99221
 55 Mo    0.00000   -0.02971    0.12071
 56 Mo    0.00000   -0.02174   -0.02924
 57 O     2.60013    0.02989   -0.27712
 58 O    -2.60013    0.02989   -0.27712
 59 O     0.00000   -0.06736    2.44671
 60 O     0.00000   -0.00124    0.00368
 61 Mo    0.00000   -0.00183   -0.00081
 62 Mo    0.00000   -0.00797   -0.00245
 63 O    -0.00005    0.00023   -0.00291
 64 O     0.00005    0.00023   -0.00291
 65 O    -0.00000    0.05157   -0.00069
 66 O     0.00000    0.00237   -0.00094
 67 Mo   -0.00000    0.05525    0.02627
 68 Mo    0.00000   -0.09624    0.06123
 69 O     0.06713    0.04611   -0.10161
 70 O    -0.06713    0.04611   -0.10161
 71 O     0.00000   -0.03539   -0.05010
 72 O     0.00000   -0.07938   -0.06025
 73 N     0.00000   -0.19547    0.02979
 74 O     0.00000   -0.16247    0.02567
 75 N     0.00000   -0.32973    0.00396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.252556   26.988084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.861853   25.871444    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.282010   24.657935    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.468072   24.801977    ( 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  01:50:27  -4.27   +inf  -642.572269    3      1      
iter:   2  01:52:49  -3.11  -2.82  -643.532785    2      1      
iter:   3  01:55:11  -3.45  -2.14  -642.549199    3      1      
iter:   4  01:57:34  -4.19  -3.44  -642.546334    3      1      
iter:   5  01:59:58  -4.58  -3.98  -642.545616    2      1      
iter:   6  02:02:22  -4.89  -4.28  -642.545357    2      1      
iter:   7  02:04:46  -5.22  -4.64  -642.545365    2      1      
iter:   8  02:07:10  -5.58  -4.70  -642.545231    2      1      
iter:   9  02:09:34  -5.95  -4.73  -642.545455    2      1      
iter:  10  02:11:58  -6.20  -4.70  -642.545363    2      1      
iter:  11  02:14:06  -6.47  -4.95  -642.545363    2      1      
iter:  12  02:16:13  -6.69  -4.79  -642.545306    2      1      
iter:  13  02:18:21  -6.96  -5.07  -642.545304    2      1      
iter:  14  02:20:29  -7.18  -5.24  -642.545324    2      1      
iter:  15  02:22:37  -7.39  -5.32  -642.545264    2      1      
iter:  16  02:24:44  -7.74  -5.12  -642.545357    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241260, -45.557461, -0.023290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.023633
Potential:     -430.040797
External:        +0.000000
XC:            -445.282498
Entropy (-ST):   -1.250775
Local:          +13.379692
--------------------------
Free energy:   -643.170745
Extrapolated:  -642.545357

Fermi level: -4.88066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75144    0.04788
  0   322     -4.70199    0.03188
  0   323     -4.69961    0.03124
  0   324     -4.67415    0.02501

  1   321     -4.99219    0.33472
  1   322     -4.97582    0.32064
  1   323     -4.95330    0.29957
  1   324     -4.89751    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00822    0.76517
  1 Mo    0.00000   -0.01878   -3.05429
  2 Mo    0.00000   -0.00296    2.34762
  3 O     2.47469    0.00115   -0.42484
  4 O    -2.47469    0.00115   -0.42484
  5 O     0.00000   -0.01368    2.33350
  6 O    -0.00000    0.00266   -3.01395
  7 Mo    0.00000   -0.17070   -0.17876
  8 Mo   -0.00000    0.05282   -0.16758
  9 O     2.62497    0.02238   -0.24716
 10 O    -2.62497    0.02238   -0.24716
 11 O     0.00000   -0.02377    2.22272
 12 O     0.00000    0.00545    0.00317
 13 Mo    0.00000   -0.03431   -0.02177
 14 Mo    0.00000    0.00444   -0.00757
 15 O     0.00474   -0.00181    0.00036
 16 O    -0.00474   -0.00181    0.00036
 17 O     0.00000   -0.04906    0.05988
 18 O     0.00000   -0.00459   -0.01347
 19 Mo    0.00000   -0.01339    0.03907
 20 Mo   -0.00000    0.22315    0.02394
 21 O    -0.03555    0.02900    0.06762
 22 O     0.03555    0.02900    0.06762
 23 O     0.00000   -0.00447   -0.01041
 24 O     0.00000   -0.00149    0.76313
 25 Mo    0.00000   -0.01649   -3.09180
 26 Mo    0.00000   -0.00258    2.35897
 27 O     2.47846   -0.00049   -0.42613
 28 O    -2.47846   -0.00049   -0.42613
 29 O    -0.00000    0.01081    2.31571
 30 O     0.00000   -0.01749   -2.99357
 31 Mo   -0.00000    0.26072   -0.09615
 32 Mo    0.00000   -0.00764    0.03799
 33 O     2.61201   -0.03105   -0.26759
 34 O    -2.61201   -0.03105   -0.26759
 35 O    -0.00000    0.03716    2.21614
 36 O     0.00000   -0.00409    0.00851
 37 Mo    0.00000   -0.02597    0.00525
 38 Mo    0.00000   -0.00693    0.00390
 39 O    -0.00832   -0.00433   -0.00260
 40 O     0.00832   -0.00433   -0.00260
 41 O    -0.00000    0.03029    0.02726
 42 O     0.00000    0.00143   -0.00134
 43 Mo   -0.00000    0.00709   -0.01785
 44 Mo   -0.00000    0.37540   -0.31569
 45 O    -0.01071    0.05695    0.02533
 46 O     0.01071    0.05695    0.02533
 47 O     0.00000   -0.03508    0.02550
 48 O     0.00000   -0.00295    0.75425
 49 Mo   -0.00000    0.01883   -3.07876
 50 Mo   -0.00000    0.00400    2.34154
 51 O     2.47328    0.00043   -0.42788
 52 O    -2.47328    0.00043   -0.42788
 53 O    -0.00000    0.02116    2.33259
 54 O    -0.00000    0.00573   -2.99177
 55 Mo    0.00000   -0.02972    0.12148
 56 Mo    0.00000   -0.02175   -0.02898
 57 O     2.60030    0.02988   -0.27705
 58 O    -2.60030    0.02988   -0.27705
 59 O     0.00000   -0.06734    2.44706
 60 O     0.00000   -0.00127    0.00367
 61 Mo    0.00000   -0.00203   -0.00053
 62 Mo    0.00000   -0.00785   -0.00207
 63 O    -0.00023    0.00032   -0.00274
 64 O     0.00023    0.00032   -0.00274
 65 O    -0.00000    0.05176   -0.00095
 66 O     0.00000    0.00214   -0.00109
 67 Mo   -0.00000    0.05548    0.02778
 68 Mo    0.00000   -0.09571    0.06455
 69 O     0.06708    0.04626   -0.10074
 70 O    -0.06708    0.04626   -0.10074
 71 O     0.00000   -0.03567   -0.04953
 72 O     0.00000   -0.08246   -0.10471
 73 N     0.00000   -0.17903    0.12809
 74 O     0.00000   -0.15949    0.02913
 75 N     0.00000   -0.37333   -0.03126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.252334   26.987759    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.863752   25.870527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.283516   24.657767    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.472887   24.800585    ( 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  02:30:16  -4.14   +inf  -642.545880    3      1      
iter:   2  02:32:37  -3.76  -3.16  -642.766681    3      1      
iter:   3  02:34:58  -4.05  -2.48  -642.543088    3      1      
iter:   4  02:37:20  -4.79  -4.23  -642.542794    2      1      
iter:   5  02:39:42  -5.16  -4.34  -642.542923    2      1      
iter:   6  02:42:04  -5.50  -4.42  -642.542967    3      1      
iter:   7  02:44:27  -5.63  -4.40  -642.542701    2      1      
iter:   8  02:46:51  -5.99  -4.66  -642.542817    2      1      
iter:   9  02:49:13  -6.34  -4.87  -642.542804    2      1      
iter:  10  02:51:36  -6.71  -4.98  -642.542840    2      1      
iter:  11  02:53:58  -7.08  -4.99  -642.542865    2      1      
iter:  12  02:56:20  -7.11  -4.82  -642.542707    2      1      
iter:  13  02:58:42  -7.49  -4.73  -642.542815    2      1      

Converged after 13 iterations.

Dipole moment: (-59.241247, -45.555469, -0.024309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.151017
Potential:     -430.138995
External:        +0.000000
XC:            -445.309773
Entropy (-ST):   -1.250851
Local:          +13.380361
--------------------------
Free energy:   -643.168241
Extrapolated:  -642.542815

Fermi level: -4.88146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75236    0.04793
  0   322     -4.70270    0.03186
  0   323     -4.70043    0.03124
  0   324     -4.67495    0.02501

  1   321     -4.99298    0.33471
  1   322     -4.97670    0.32071
  1   323     -4.95398    0.29944
  1   324     -4.89842    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00821    0.76501
  1 Mo    0.00000   -0.01879   -3.05364
  2 Mo    0.00000   -0.00296    2.34812
  3 O     2.47501    0.00115   -0.42456
  4 O    -2.47501    0.00115   -0.42456
  5 O     0.00000   -0.01370    2.33391
  6 O    -0.00000    0.00265   -3.01388
  7 Mo    0.00000   -0.17057   -0.17894
  8 Mo   -0.00000    0.05280   -0.16725
  9 O     2.62508    0.02239   -0.24698
 10 O    -2.62508    0.02239   -0.24698
 11 O     0.00000   -0.02378    2.22287
 12 O     0.00000    0.00550    0.00364
 13 Mo    0.00000   -0.03450   -0.02187
 14 Mo    0.00000    0.00449   -0.00678
 15 O     0.00473   -0.00191    0.00053
 16 O    -0.00473   -0.00191    0.00053
 17 O     0.00000   -0.05118    0.05902
 18 O     0.00000   -0.00450   -0.01339
 19 Mo    0.00000   -0.01319    0.03947
 20 Mo   -0.00000    0.22944    0.02377
 21 O    -0.03531    0.02897    0.06873
 22 O     0.03531    0.02897    0.06873
 23 O     0.00000   -0.00462   -0.01064
 24 O     0.00000   -0.00148    0.76296
 25 Mo    0.00000   -0.01650   -3.09116
 26 Mo    0.00000   -0.00259    2.35946
 27 O     2.47878   -0.00049   -0.42585
 28 O    -2.47878   -0.00049   -0.42585
 29 O    -0.00000    0.01083    2.31614
 30 O     0.00000   -0.01748   -2.99357
 31 Mo   -0.00000    0.26061   -0.09630
 32 Mo    0.00000   -0.00765    0.03815
 33 O     2.61214   -0.03106   -0.26741
 34 O    -2.61214   -0.03106   -0.26741
 35 O    -0.00000    0.03716    2.21628
 36 O     0.00000   -0.00409    0.00896
 37 Mo    0.00000   -0.02639    0.00594
 38 Mo    0.00000   -0.00690    0.00495
 39 O    -0.00837   -0.00428   -0.00259
 40 O     0.00837   -0.00428   -0.00259
 41 O    -0.00000    0.03076    0.02723
 42 O     0.00000    0.00120   -0.00166
 43 Mo   -0.00000    0.00674   -0.01772
 44 Mo   -0.00000    0.37944   -0.31890
 45 O    -0.00969    0.05783    0.02434
 46 O     0.00969    0.05783    0.02434
 47 O     0.00000   -0.03519    0.02573
 48 O     0.00000   -0.00295    0.75409
 49 Mo   -0.00000    0.01883   -3.07814
 50 Mo   -0.00000    0.00400    2.34201
 51 O     2.47359    0.00044   -0.42760
 52 O    -2.47359    0.00044   -0.42760
 53 O    -0.00000    0.02116    2.33299
 54 O    -0.00000    0.00575   -2.99175
 55 Mo    0.00000   -0.02973    0.12125
 56 Mo    0.00000   -0.02174   -0.02858
 57 O     2.60043    0.02987   -0.27687
 58 O    -2.60043    0.02987   -0.27687
 59 O     0.00000   -0.06732    2.44717
 60 O     0.00000   -0.00140    0.00392
 61 Mo    0.00000   -0.00224   -0.00005
 62 Mo    0.00000   -0.00792   -0.00102
 63 O    -0.00047    0.00038   -0.00271
 64 O     0.00047    0.00038   -0.00271
 65 O    -0.00000    0.05265   -0.00097
 66 O     0.00000    0.00227   -0.00156
 67 Mo   -0.00000    0.05597    0.02829
 68 Mo    0.00000   -0.09671    0.06585
 69 O     0.06807    0.04702   -0.10172
 70 O    -0.06807    0.04702   -0.10172
 71 O     0.00000   -0.03581   -0.04956
 72 O     0.00000   -0.07447   -0.09365
 73 N     0.00000   -0.15851    0.17842
 74 O     0.00000   -0.15413    0.02957
 75 N     0.00000   -0.41995   -0.06856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.252000   26.988168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.864582   25.871006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.286113   24.657556    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.478807   24.799014    ( 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  03:14:14  -4.02   +inf  -642.539606    3      1      
iter:   2  03:16:35  -4.71  -3.96  -642.540157    3      1      
iter:   3  03:18:56  -5.10  -3.86  -642.541007    3      1      
iter:   4  03:21:18  -5.49  -3.88  -642.539706    2      1      
iter:   5  03:23:41  -5.73  -4.52  -642.539765    2      1      
iter:   6  03:26:06  -5.81  -4.75  -642.539707    2      1      
iter:   7  03:28:29  -5.95  -4.75  -642.539722    2      1      
iter:   8  03:30:52  -6.33  -4.94  -642.539735    2      1      
iter:   9  03:33:16  -6.63  -4.97  -642.539768    2      1      
iter:  10  03:35:39  -6.95  -5.12  -642.539720    2      1      
iter:  11  03:38:03  -7.39  -5.14  -642.539849    2      1      
iter:  12  03:40:11  -7.75  -4.90  -642.539753    2      1      

Converged after 12 iterations.

Dipole moment: (-59.241264, -45.553776, -0.023542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.176706
Potential:     -430.152711
External:        +0.000000
XC:            -445.318631
Entropy (-ST):   -1.250897
Local:          +13.380331
--------------------------
Free energy:   -643.165201
Extrapolated:  -642.539753

Fermi level: -4.88068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75160    0.04794
  0   322     -4.70197    0.03187
  0   323     -4.69962    0.03124
  0   324     -4.67423    0.02502

  1   321     -4.99216    0.33468
  1   322     -4.97589    0.32068
  1   323     -4.95319    0.29944
  1   324     -4.89764    0.24103



Forces in eV/Ang:
  0 O    -0.00000    0.00819    0.76502
  1 Mo    0.00000   -0.01878   -3.05362
  2 Mo    0.00000   -0.00296    2.34816
  3 O     2.47505    0.00114   -0.42457
  4 O    -2.47505    0.00114   -0.42457
  5 O     0.00000   -0.01371    2.33429
  6 O    -0.00000    0.00264   -3.01355
  7 Mo    0.00000   -0.17062   -0.17850
  8 Mo   -0.00000    0.05281   -0.16702
  9 O     2.62493    0.02239   -0.24679
 10 O    -2.62493    0.02239   -0.24679
 11 O     0.00000   -0.02378    2.22268
 12 O     0.00000    0.00569    0.00369
 13 Mo    0.00000   -0.03470   -0.02261
 14 Mo    0.00000    0.00451   -0.00719
 15 O     0.00465   -0.00190    0.00050
 16 O    -0.00465   -0.00190    0.00050
 17 O     0.00000   -0.05352    0.05843
 18 O     0.00000   -0.00446   -0.01314
 19 Mo    0.00000   -0.01356    0.03831
 20 Mo   -0.00000    0.23669    0.02321
 21 O    -0.03436    0.02911    0.06852
 22 O     0.03436    0.02911    0.06852
 23 O     0.00000   -0.00455   -0.00994
 24 O     0.00000   -0.00149    0.76297
 25 Mo    0.00000   -0.01650   -3.09114
 26 Mo    0.00000   -0.00258    2.35950
 27 O     2.47883   -0.00049   -0.42586
 28 O    -2.47883   -0.00049   -0.42586
 29 O    -0.00000    0.01082    2.31641
 30 O     0.00000   -0.01746   -2.99320
 31 Mo   -0.00000    0.26065   -0.09577
 32 Mo    0.00000   -0.00762    0.03815
 33 O     2.61199   -0.03103   -0.26715
 34 O    -2.61199   -0.03103   -0.26715
 35 O    -0.00000    0.03715    2.21609
 36 O     0.00000   -0.00409    0.00910
 37 Mo    0.00000   -0.02698    0.00603
 38 Mo    0.00000   -0.00697    0.00436
 39 O    -0.00845   -0.00425   -0.00268
 40 O     0.00845   -0.00425   -0.00268
 41 O    -0.00000    0.03156    0.02786
 42 O     0.00000    0.00122   -0.00145
 43 Mo   -0.00000    0.00693   -0.01847
 44 Mo   -0.00000    0.38385   -0.32096
 45 O    -0.00932    0.05914    0.02318
 46 O     0.00932    0.05914    0.02318
 47 O     0.00000   -0.03571    0.02602
 48 O     0.00000   -0.00294    0.75412
 49 Mo   -0.00000    0.01882   -3.07812
 50 Mo   -0.00000    0.00399    2.34205
 51 O     2.47363    0.00045   -0.42761
 52 O    -2.47363    0.00045   -0.42761
 53 O    -0.00000    0.02118    2.33330
 54 O    -0.00000    0.00572   -2.99139
 55 Mo    0.00000   -0.02973    0.12175
 56 Mo    0.00000   -0.02178   -0.02824
 57 O     2.60028    0.02986   -0.27663
 58 O    -2.60028    0.02986   -0.27663
 59 O     0.00000   -0.06732    2.44687
 60 O     0.00000   -0.00163    0.00364
 61 Mo    0.00000   -0.00249   -0.00037
 62 Mo    0.00000   -0.00786   -0.00164
 63 O    -0.00040    0.00038   -0.00281
 64 O     0.00040    0.00038   -0.00281
 65 O    -0.00000    0.05378   -0.00093
 66 O     0.00000    0.00235   -0.00157
 67 Mo   -0.00000    0.05642    0.02751
 68 Mo    0.00000   -0.09825    0.06628
 69 O     0.06983    0.04801   -0.10459
 70 O    -0.06983    0.04801   -0.10459
 71 O     0.00000   -0.03587   -0.04973
 72 O     0.00000   -0.06795   -0.05317
 73 N     0.00000   -0.16446    0.11071
 74 O     0.00000   -0.16598    0.03181
 75 N     0.00000   -0.46317   -0.02480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.250826   26.990277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.866828   25.872317    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.290227   24.657329    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.488248   24.797148    ( 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  03:53:20  -3.58   +inf  -642.534736    3      1      
iter:   2  03:55:40  -4.33  -3.95  -642.534141    3      1      
iter:   3  03:58:01  -4.74  -3.47  -642.535649    3      1      
iter:   4  04:00:23  -5.08  -3.88  -642.534411    2      1      
iter:   5  04:02:45  -5.23  -4.17  -642.534279    3      1      
iter:   6  04:05:05  -5.47  -4.24  -642.534503    2      1      
iter:   7  04:07:25  -5.76  -4.51  -642.534261    2      1      
iter:   8  04:09:46  -5.86  -4.48  -642.534447    2      1      
iter:   9  04:12:06  -6.21  -4.84  -642.534385    2      1      
iter:  10  04:14:26  -6.63  -4.81  -642.534319    2      1      
iter:  11  04:16:47  -6.91  -4.55  -642.534466    2      1      
iter:  12  04:19:07  -7.33  -4.91  -642.534387    2      1      
iter:  13  04:21:28  -7.39  -5.04  -642.534432    2      1      
iter:  14  04:23:48  -7.41  -5.13  -642.534407    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241257, -45.550756, -0.023268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.137795
Potential:     -430.112913
External:        +0.000000
XC:            -445.313929
Entropy (-ST):   -1.250954
Local:          +13.380117
--------------------------
Free energy:   -643.159884
Extrapolated:  -642.534407

Fermi level: -4.88033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75136    0.04798
  0   322     -4.70139    0.03181
  0   323     -4.69928    0.03124
  0   324     -4.67393    0.02503

  1   321     -4.99182    0.33469
  1   322     -4.97563    0.32077
  1   323     -4.95275    0.29935
  1   324     -4.89737    0.24112



Forces in eV/Ang:
  0 O    -0.00000    0.00819    0.76502
  1 Mo    0.00000   -0.01877   -3.05376
  2 Mo    0.00000   -0.00294    2.34847
  3 O     2.47520    0.00115   -0.42451
  4 O    -2.47520    0.00115   -0.42451
  5 O     0.00000   -0.01372    2.33432
  6 O    -0.00000    0.00265   -3.01388
  7 Mo    0.00000   -0.17055   -0.17859
  8 Mo   -0.00000    0.05281   -0.16698
  9 O     2.62511    0.02242   -0.24682
 10 O    -2.62511    0.02242   -0.24682
 11 O     0.00000   -0.02379    2.22279
 12 O     0.00000    0.00584    0.00399
 13 Mo    0.00000   -0.03519   -0.02314
 14 Mo    0.00000    0.00451   -0.00713
 15 O     0.00464   -0.00197    0.00055
 16 O    -0.00464   -0.00197    0.00055
 17 O     0.00000   -0.05753    0.05888
 18 O     0.00000   -0.00436   -0.01341
 19 Mo    0.00000   -0.01403    0.03806
 20 Mo   -0.00000    0.25238    0.02427
 21 O    -0.03337    0.02924    0.06795
 22 O     0.03337    0.02924    0.06795
 23 O     0.00000   -0.00401   -0.01017
 24 O     0.00000   -0.00148    0.76296
 25 Mo    0.00000   -0.01648   -3.09127
 26 Mo    0.00000   -0.00260    2.35981
 27 O     2.47898   -0.00049   -0.42579
 28 O    -2.47898   -0.00049   -0.42579
 29 O    -0.00000    0.01082    2.31645
 30 O     0.00000   -0.01746   -2.99355
 31 Mo   -0.00000    0.26061   -0.09586
 32 Mo    0.00000   -0.00763    0.03796
 33 O     2.61217   -0.03102   -0.26717
 34 O    -2.61217   -0.03102   -0.26717
 35 O    -0.00000    0.03713    2.21619
 36 O     0.00000   -0.00413    0.00962
 37 Mo    0.00000   -0.02772    0.00669
 38 Mo    0.00000   -0.00698    0.00472
 39 O    -0.00851   -0.00423   -0.00277
 40 O     0.00851   -0.00423   -0.00277
 41 O    -0.00000    0.03268    0.02866
 42 O     0.00000    0.00147   -0.00168
 43 Mo   -0.00000    0.00736   -0.01710
 44 Mo   -0.00000    0.39360   -0.31573
 45 O    -0.00983    0.06095    0.02231
 46 O     0.00983    0.06095    0.02231
 47 O     0.00000   -0.03563    0.02625
 48 O     0.00000   -0.00294    0.75414
 49 Mo   -0.00000    0.01879   -3.07827
 50 Mo   -0.00000    0.00399    2.34235
 51 O     2.47379    0.00044   -0.42754
 52 O    -2.47379    0.00044   -0.42754
 53 O    -0.00000    0.02119    2.33325
 54 O    -0.00000    0.00572   -2.99174
 55 Mo    0.00000   -0.02977    0.12160
 56 Mo    0.00000   -0.02179   -0.02801
 57 O     2.60048    0.02983   -0.27665
 58 O    -2.60048    0.02983   -0.27665
 59 O     0.00000   -0.06729    2.44700
 60 O     0.00000   -0.00185    0.00362
 61 Mo    0.00000   -0.00281   -0.00010
 62 Mo    0.00000   -0.00784   -0.00134
 63 O    -0.00042    0.00048   -0.00281
 64 O     0.00042    0.00048   -0.00281
 65 O    -0.00000    0.05570   -0.00045
 66 O     0.00000    0.00224   -0.00198
 67 Mo   -0.00000    0.05670    0.02955
 68 Mo    0.00000   -0.10290    0.06635
 69 O     0.07201    0.04964   -0.10791
 70 O    -0.07201    0.04964   -0.10791
 71 O     0.00000   -0.03704   -0.05035
 72 O     0.00000   -0.05086   -0.01944
 73 N     0.00000   -0.19277   -0.01061
 74 O     0.00000   -0.16906    0.02723
 75 N     0.00000   -0.43359    0.03747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.251044   26.991450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.868919   25.873251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.293510   24.657167    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.495350   24.795927    ( 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  04:39:33  -3.84   +inf  -642.538833    3      1      
iter:   2  04:41:52  -3.90  -3.25  -642.629880    3      1      
iter:   3  04:44:12  -4.28  -2.57  -642.531337    3      1      
iter:   4  04:46:33  -4.75  -3.70  -642.530407    3      1      
iter:   5  04:48:55  -5.20  -4.35  -642.530104    2      1      
iter:   6  04:51:16  -5.45  -4.45  -642.530206    3      1      
iter:   7  04:53:37  -5.79  -4.62  -642.530069    2      1      
iter:   8  04:55:57  -5.92  -4.54  -642.530213    2      1      
iter:   9  04:58:17  -6.33  -4.94  -642.530100    2      1      
iter:  10  05:00:35  -6.59  -4.73  -642.530205    2      1      
iter:  11  05:02:43  -6.98  -4.94  -642.530185    2      1      
iter:  12  05:04:51  -7.25  -5.10  -642.530118    2      1      
iter:  13  05:06:58  -7.43  -4.97  -642.530191    2      1      

Converged after 13 iterations.

Dipole moment: (-59.241267, -45.548083, -0.023035) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.110024
Potential:     -430.083119
External:        +0.000000
XC:            -445.311943
Entropy (-ST):   -1.250931
Local:          +13.380312
--------------------------
Free energy:   -643.155657
Extrapolated:  -642.530191

Fermi level: -4.88025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75115    0.04793
  0   322     -4.70146    0.03185
  0   323     -4.69917    0.03123
  0   324     -4.67396    0.02506

  1   321     -4.99178    0.33471
  1   322     -4.97551    0.32072
  1   323     -4.95276    0.29943
  1   324     -4.89719    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00818    0.76502
  1 Mo    0.00000   -0.01877   -3.05431
  2 Mo    0.00000   -0.00294    2.34766
  3 O     2.47480    0.00116   -0.42489
  4 O    -2.47480    0.00116   -0.42489
  5 O     0.00000   -0.01373    2.33410
  6 O    -0.00000    0.00265   -3.01424
  7 Mo    0.00000   -0.17060   -0.17871
  8 Mo   -0.00000    0.05280   -0.16729
  9 O     2.62507    0.02244   -0.24699
 10 O    -2.62507    0.02244   -0.24699
 11 O     0.00000   -0.02375    2.22255
 12 O     0.00000    0.00609    0.00416
 13 Mo    0.00000   -0.03576   -0.02372
 14 Mo    0.00000    0.00458   -0.00696
 15 O     0.00472   -0.00200    0.00079
 16 O    -0.00472   -0.00200    0.00079
 17 O     0.00000   -0.06041    0.05869
 18 O     0.00000   -0.00427   -0.01294
 19 Mo    0.00000   -0.01382    0.03838
 20 Mo   -0.00000    0.25948    0.02513
 21 O    -0.03285    0.02936    0.06941
 22 O     0.03285    0.02936    0.06941
 23 O     0.00000   -0.00430   -0.00984
 24 O     0.00000   -0.00148    0.76295
 25 Mo    0.00000   -0.01647   -3.09181
 26 Mo    0.00000   -0.00260    2.35900
 27 O     2.47858   -0.00050   -0.42617
 28 O    -2.47858   -0.00050   -0.42617
 29 O    -0.00000    0.01080    2.31621
 30 O     0.00000   -0.01742   -2.99388
 31 Mo   -0.00000    0.26067   -0.09591
 32 Mo    0.00000   -0.00763    0.03743
 33 O     2.61212   -0.03099   -0.26726
 34 O    -2.61212   -0.03099   -0.26726
 35 O    -0.00000    0.03714    2.21614
 36 O     0.00000   -0.00419    0.00986
 37 Mo    0.00000   -0.02835    0.00669
 38 Mo    0.00000   -0.00705    0.00442
 39 O    -0.00848   -0.00414   -0.00259
 40 O     0.00848   -0.00414   -0.00259
 41 O    -0.00000    0.03362    0.02950
 42 O     0.00000    0.00139   -0.00151
 43 Mo   -0.00000    0.00670   -0.01712
 44 Mo   -0.00000    0.40248   -0.31154
 45 O    -0.00907    0.06233    0.02157
 46 O     0.00907    0.06233    0.02157
 47 O     0.00000   -0.03650    0.02677
 48 O     0.00000   -0.00293    0.75415
 49 Mo   -0.00000    0.01877   -3.07883
 50 Mo   -0.00000    0.00399    2.34153
 51 O     2.47340    0.00044   -0.42792
 52 O    -2.47340    0.00044   -0.42792
 53 O    -0.00000    0.02122    2.33297
 54 O    -0.00000    0.00570   -2.99209
 55 Mo    0.00000   -0.02980    0.12161
 56 Mo    0.00000   -0.02180   -0.02817
 57 O     2.60046    0.02980   -0.27677
 58 O    -2.60046    0.02980   -0.27677
 59 O     0.00000   -0.06731    2.44680
 60 O     0.00000   -0.00208    0.00343
 61 Mo    0.00000   -0.00286   -0.00024
 62 Mo    0.00000   -0.00787   -0.00149
 63 O    -0.00034    0.00044   -0.00265
 64 O     0.00034    0.00044   -0.00265
 65 O    -0.00000    0.05708   -0.00078
 66 O     0.00000    0.00236   -0.00208
 67 Mo   -0.00000    0.05769    0.02956
 68 Mo    0.00000   -0.10383    0.06873
 69 O     0.07424    0.05119   -0.11059
 70 O    -0.07424    0.05119   -0.11059
 71 O     0.00000   -0.03677   -0.05013
 72 O     0.00000   -0.04485    0.01340
 73 N     0.00000   -0.22027   -0.09390
 74 O     0.00000   -0.16633    0.02127
 75 N     0.00000   -0.44140    0.08590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.251338   26.993889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.873147   25.874292    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.299297   24.656806    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.505978   24.794679    ( 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  05:21:05  -3.44   +inf  -642.524235    3      1      
iter:   2  05:23:26  -4.18  -3.57  -642.526692    3      1      
iter:   3  05:25:47  -4.53  -3.24  -642.530143    3      1      
iter:   4  05:28:07  -4.94  -3.34  -642.523291    2      1      
iter:   5  05:30:26  -4.99  -4.06  -642.523073    3      1      
iter:   6  05:32:46  -5.33  -4.19  -642.523433    3      1      
iter:   7  05:35:07  -5.69  -4.38  -642.523104    2      1      
iter:   8  05:37:29  -5.75  -4.34  -642.523291    2      1      
iter:   9  05:39:50  -5.97  -4.65  -642.523500    2      1      
iter:  10  05:42:11  -6.51  -4.38  -642.523134    2      1      
iter:  11  05:44:31  -6.71  -4.46  -642.523310    2      1      
iter:  12  05:46:51  -7.01  -4.99  -642.523282    2      1      
iter:  13  05:49:11  -7.23  -4.99  -642.523318    2      1      
iter:  14  05:51:31  -7.35  -5.09  -642.523304    2      1      
iter:  15  05:53:49  -7.65  -5.15  -642.523272    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241272, -45.544523, -0.024268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.102923
Potential:     -430.068768
External:        +0.000000
XC:            -445.311497
Entropy (-ST):   -1.251072
Local:          +13.379605
--------------------------
Free energy:   -643.148808
Extrapolated:  -642.523272

Fermi level: -4.88109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75224    0.04802
  0   322     -4.70205    0.03178
  0   323     -4.70004    0.03124
  0   324     -4.67486    0.02507

  1   321     -4.99256    0.33467
  1   322     -4.97646    0.32083
  1   323     -4.95337    0.29921
  1   324     -4.89823    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00816    0.76515
  1 Mo    0.00000   -0.01876   -3.05347
  2 Mo    0.00000   -0.00293    2.34868
  3 O     2.47545    0.00116   -0.42446
  4 O    -2.47545    0.00116   -0.42446
  5 O     0.00000   -0.01376    2.33450
  6 O    -0.00000    0.00263   -3.01383
  7 Mo    0.00000   -0.17053   -0.17840
  8 Mo   -0.00000    0.05279   -0.16718
  9 O     2.62519    0.02245   -0.24679
 10 O    -2.62519    0.02245   -0.24679
 11 O     0.00000   -0.02377    2.22275
 12 O     0.00000    0.00624    0.00466
 13 Mo    0.00000   -0.03629   -0.02409
 14 Mo    0.00000    0.00460   -0.00647
 15 O     0.00461   -0.00205    0.00086
 16 O    -0.00461   -0.00205    0.00086
 17 O     0.00000   -0.06491    0.06068
 18 O     0.00000   -0.00425   -0.01315
 19 Mo    0.00000   -0.01477    0.03673
 20 Mo   -0.00000    0.27634    0.02306
 21 O    -0.03153    0.02962    0.06899
 22 O     0.03153    0.02962    0.06899
 23 O     0.00000   -0.00373   -0.01089
 24 O     0.00000   -0.00148    0.76307
 25 Mo    0.00000   -0.01645   -3.09094
 26 Mo    0.00000   -0.00262    2.36003
 27 O     2.47923   -0.00050   -0.42574
 28 O    -2.47923   -0.00050   -0.42574
 29 O    -0.00000    0.01083    2.31671
 30 O     0.00000   -0.01744   -2.99345
 31 Mo   -0.00000    0.26060   -0.09560
 32 Mo    0.00000   -0.00761    0.03731
 33 O     2.61225   -0.03096   -0.26708
 34 O    -2.61225   -0.03096   -0.26708
 35 O    -0.00000    0.03711    2.21622
 36 O     0.00000   -0.00429    0.01064
 37 Mo    0.00000   -0.02925    0.00760
 38 Mo    0.00000   -0.00717    0.00551
 39 O    -0.00872   -0.00414   -0.00271
 40 O     0.00872   -0.00414   -0.00271
 41 O    -0.00000    0.03496    0.03055
 42 O     0.00000    0.00142   -0.00198
 43 Mo   -0.00000    0.00714   -0.01734
 44 Mo   -0.00000    0.41750   -0.30698
 45 O    -0.01026    0.06401    0.02152
 46 O     0.01026    0.06401    0.02152
 47 O     0.00000   -0.03620    0.02602
 48 O     0.00000   -0.00292    0.75431
 49 Mo   -0.00000    0.01873   -3.07796
 50 Mo   -0.00000    0.00399    2.34255
 51 O     2.47404    0.00045   -0.42748
 52 O    -2.47404    0.00045   -0.42748
 53 O    -0.00000    0.02122    2.33331
 54 O    -0.00000    0.00573   -2.99168
 55 Mo    0.00000   -0.02981    0.12174
 56 Mo    0.00000   -0.02185   -0.02789
 57 O     2.60059    0.02978   -0.27659
 58 O    -2.60059    0.02978   -0.27659
 59 O     0.00000   -0.06728    2.44694
 60 O     0.00000   -0.00219    0.00354
 61 Mo    0.00000   -0.00331    0.00062
 62 Mo    0.00000   -0.00772   -0.00041
 63 O    -0.00056    0.00056   -0.00272
 64 O     0.00056    0.00056   -0.00272
 65 O    -0.00000    0.05957   -0.00041
 66 O     0.00000    0.00249   -0.00242
 67 Mo   -0.00000    0.05890    0.03055
 68 Mo    0.00000   -0.11033    0.06779
 69 O     0.07759    0.05368   -0.11520
 70 O    -0.07759    0.05368   -0.11520
 71 O     0.00000   -0.03835   -0.05210
 72 O     0.00000   -0.03920    0.01760
 73 N     0.00000   -0.21804   -0.10470
 74 O     0.00000   -0.14896    0.01175
 75 N     0.00000   -0.46108    0.06594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.252921   26.999187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.883444   25.875735    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.312649   24.655803    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.527280   24.791832    ( 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  06:07:26  -2.79   +inf  -642.562346    4      1      
iter:   2  06:09:48  -2.99  -2.79  -643.424682    3      1      
iter:   3  06:12:09  -3.43  -2.10  -642.520754    3      1      
iter:   4  06:14:29  -3.82  -3.10  -642.510678    3      1      
iter:   5  06:16:49  -4.26  -3.66  -642.508517    3      1      
iter:   6  06:19:09  -4.45  -3.86  -642.508625    3      1      
iter:   7  06:21:30  -4.89  -4.01  -642.508151    3      1      
iter:   8  06:23:53  -5.05  -3.98  -642.508696    2      1      
iter:   9  06:26:14  -5.23  -4.12  -642.507932    3      1      
iter:  10  06:28:35  -5.42  -3.99  -642.508377    2      1      
iter:  11  06:30:56  -5.93  -4.25  -642.508488    2      1      
iter:  12  06:33:16  -6.16  -4.29  -642.508230    2      1      
iter:  13  06:35:37  -6.37  -4.59  -642.508259    2      1      
iter:  14  06:37:55  -6.63  -4.70  -642.508173    2      1      
iter:  15  06:40:03  -6.75  -4.64  -642.508600    2      1      
iter:  16  06:42:10  -6.99  -4.38  -642.508225    2      1      
iter:  17  06:44:18  -7.16  -4.79  -642.508266    2      1      
iter:  18  06:46:26  -7.59  -4.98  -642.508273    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241283, -45.537044, -0.027058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.953942
Potential:     -429.935216
External:        +0.000000
XC:            -445.278761
Entropy (-ST):   -1.251032
Local:          +13.377278
--------------------------
Free energy:   -643.133789
Extrapolated:  -642.508273

Fermi level: -4.88389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75479    0.04793
  0   322     -4.70500    0.03182
  0   323     -4.70273    0.03121
  0   324     -4.67796    0.02514

  1   321     -4.99539    0.33470
  1   322     -4.97917    0.32075
  1   323     -4.95629    0.29933
  1   324     -4.90083    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00814    0.76555
  1 Mo    0.00000   -0.01871   -3.05391
  2 Mo    0.00000   -0.00292    2.34830
  3 O     2.47486    0.00116   -0.42465
  4 O    -2.47486    0.00116   -0.42465
  5 O     0.00000   -0.01379    2.33419
  6 O    -0.00000    0.00261   -3.01427
  7 Mo    0.00000   -0.17048   -0.17864
  8 Mo   -0.00000    0.05275   -0.16766
  9 O     2.62526    0.02252   -0.24670
 10 O    -2.62526    0.02252   -0.24670
 11 O     0.00000   -0.02369    2.22289
 12 O     0.00000    0.00690    0.00571
 13 Mo    0.00000   -0.03798   -0.02551
 14 Mo    0.00000    0.00473   -0.00573
 15 O     0.00477   -0.00219    0.00133
 16 O    -0.00477   -0.00219    0.00133
 17 O     0.00000   -0.07390    0.06336
 18 O     0.00000   -0.00395   -0.01260
 19 Mo    0.00000   -0.01544    0.03456
 20 Mo   -0.00000    0.30485    0.02017
 21 O    -0.02933    0.03027    0.06982
 22 O     0.02933    0.03027    0.06982
 23 O     0.00000   -0.00361   -0.01204
 24 O     0.00000   -0.00147    0.76346
 25 Mo    0.00000   -0.01643   -3.09135
 26 Mo    0.00000   -0.00264    2.35965
 27 O     2.47866   -0.00049   -0.42593
 28 O    -2.47866   -0.00049   -0.42593
 29 O    -0.00000    0.01084    2.31651
 30 O     0.00000   -0.01736   -2.99392
 31 Mo   -0.00000    0.26060   -0.09572
 32 Mo    0.00000   -0.00759    0.03626
 33 O     2.61233   -0.03090   -0.26692
 34 O    -2.61233   -0.03090   -0.26692
 35 O    -0.00000    0.03709    2.21664
 36 O     0.00000   -0.00451    0.01226
 37 Mo    0.00000   -0.03149    0.00825
 38 Mo    0.00000   -0.00742    0.00586
 39 O    -0.00872   -0.00390   -0.00242
 40 O     0.00872   -0.00390   -0.00242
 41 O    -0.00000    0.03832    0.03409
 42 O     0.00000    0.00114   -0.00188
 43 Mo   -0.00000    0.00696   -0.01840
 44 Mo   -0.00000    0.44912   -0.30177
 45 O    -0.01045    0.06807    0.02041
 46 O     0.01045    0.06807    0.02041
 47 O     0.00000   -0.03775    0.02539
 48 O     0.00000   -0.00292    0.75478
 49 Mo   -0.00000    0.01866   -3.07840
 50 Mo   -0.00000    0.00397    2.34220
 51 O     2.47345    0.00044   -0.42766
 52 O    -2.47345    0.00044   -0.42766
 53 O    -0.00000    0.02124    2.33282
 54 O    -0.00000    0.00570   -2.99215
 55 Mo    0.00000   -0.02986    0.12152
 56 Mo    0.00000   -0.02192   -0.02787
 57 O     2.60072    0.02970   -0.27645
 58 O    -2.60072    0.02970   -0.27645
 59 O     0.00000   -0.06726    2.44717
 60 O     0.00000   -0.00263    0.00373
 61 Mo    0.00000   -0.00379    0.00133
 62 Mo    0.00000   -0.00764    0.00033
 63 O    -0.00040    0.00057   -0.00232
 64 O     0.00040    0.00057   -0.00232
 65 O    -0.00000    0.06489   -0.00062
 66 O     0.00000    0.00292   -0.00302
 67 Mo   -0.00000    0.06184    0.03132
 68 Mo    0.00000   -0.12064    0.06912
 69 O     0.08593    0.05945   -0.12643
 70 O    -0.08593    0.05945   -0.12643
 71 O     0.00000   -0.03973   -0.05480
 72 O     0.00000   -0.04978   -0.03590
 73 N     0.00000   -0.21340   -0.09039
 74 O     0.00000   -0.13939    0.00592
 75 N     0.00000   -0.48463    0.22865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.256701   27.001075    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.893284   25.876099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.321812   24.654876    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.540824   24.791961    ( 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  06:56:09  -3.12   +inf  -642.497944    3      1      
iter:   2  06:58:30  -3.97  -3.63  -642.498730    3      1      
iter:   3  07:00:51  -4.40  -3.47  -642.503208    3      1      
iter:   4  07:03:11  -4.79  -3.37  -642.496842    2      1      
iter:   5  07:05:31  -4.68  -3.71  -642.497551    3      1      
iter:   6  07:07:51  -5.36  -4.21  -642.497339    2      1      
iter:   7  07:10:13  -5.26  -4.37  -642.497293    2      1      
iter:   8  07:12:35  -5.38  -4.54  -642.497213    2      1      
iter:   9  07:14:57  -5.94  -4.63  -642.497270    2      1      
iter:  10  07:17:17  -6.39  -4.57  -642.497583    2      1      
iter:  11  07:19:37  -6.75  -4.30  -642.497062    2      1      
iter:  12  07:21:57  -6.68  -4.44  -642.497229    2      1      
iter:  13  07:24:18  -6.86  -4.86  -642.497282    2      1      
iter:  14  07:26:36  -7.27  -5.07  -642.497224    2      1      
iter:  15  07:28:44  -7.43  -5.04  -642.497296    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241366, -45.532191, -0.028297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.105552
Potential:     -430.036689
External:        +0.000000
XC:            -445.317539
Entropy (-ST):   -1.251045
Local:          +13.376901
--------------------------
Free energy:   -643.122819
Extrapolated:  -642.497296

Fermi level: -4.88523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75608    0.04791
  0   322     -4.70643    0.03185
  0   323     -4.70404    0.03120
  0   324     -4.67954    0.02519

  1   321     -4.99671    0.33468
  1   322     -4.98045    0.32069
  1   323     -4.95761    0.29930
  1   324     -4.90212    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00814    0.76556
  1 Mo    0.00000   -0.01869   -3.05420
  2 Mo    0.00000   -0.00289    2.34794
  3 O     2.47490    0.00118   -0.42470
  4 O    -2.47490    0.00118   -0.42470
  5 O     0.00000   -0.01378    2.33424
  6 O    -0.00000    0.00260   -3.01430
  7 Mo    0.00000   -0.17048   -0.17907
  8 Mo   -0.00000    0.05276   -0.16865
  9 O     2.62505    0.02254   -0.24698
 10 O    -2.62505    0.02254   -0.24698
 11 O     0.00000   -0.02368    2.22247
 12 O     0.00000    0.00728    0.00592
 13 Mo    0.00000   -0.03923   -0.02776
 14 Mo    0.00000    0.00480   -0.00651
 15 O     0.00481   -0.00215    0.00088
 16 O    -0.00481   -0.00215    0.00088
 17 O     0.00000   -0.07933    0.06523
 18 O     0.00000   -0.00369   -0.01291
 19 Mo    0.00000   -0.01628    0.03628
 20 Mo   -0.00000    0.31916    0.02117
 21 O    -0.02928    0.03172    0.07432
 22 O     0.02928    0.03172    0.07432
 23 O     0.00000   -0.00351   -0.00917
 24 O     0.00000   -0.00147    0.76344
 25 Mo    0.00000   -0.01639   -3.09159
 26 Mo    0.00000   -0.00268    2.35928
 27 O     2.47869   -0.00050   -0.42599
 28 O    -2.47869   -0.00050   -0.42599
 29 O    -0.00000    0.01084    2.31664
 30 O     0.00000   -0.01734   -2.99396
 31 Mo   -0.00000    0.26064   -0.09620
 32 Mo    0.00000   -0.00759    0.03505
 33 O     2.61211   -0.03086   -0.26717
 34 O    -2.61211   -0.03086   -0.26717
 35 O    -0.00000    0.03710    2.21617
 36 O     0.00000   -0.00472    0.01294
 37 Mo    0.00000   -0.03288    0.00716
 38 Mo    0.00000   -0.00747    0.00501
 39 O    -0.00879   -0.00388   -0.00283
 40 O     0.00879   -0.00388   -0.00283
 41 O    -0.00000    0.04053    0.03600
 42 O     0.00000    0.00125   -0.00169
 43 Mo   -0.00000    0.00740   -0.01698
 44 Mo   -0.00000    0.47166   -0.30827
 45 O    -0.01205    0.06982    0.02317
 46 O     0.01205    0.06982    0.02317
 47 O     0.00000   -0.03931    0.02817
 48 O     0.00000   -0.00292    0.75482
 49 Mo   -0.00000    0.01859   -3.07867
 50 Mo   -0.00000    0.00398    2.34186
 51 O     2.47351    0.00043   -0.42772
 52 O    -2.47351    0.00043   -0.42772
 53 O    -0.00000    0.02124    2.33278
 54 O    -0.00000    0.00570   -2.99220
 55 Mo    0.00000   -0.02990    0.12102
 56 Mo    0.00000   -0.02200   -0.02856
 57 O     2.60053    0.02967   -0.27671
 58 O    -2.60053    0.02967   -0.27671
 59 O     0.00000   -0.06725    2.44677
 60 O     0.00000   -0.00278    0.00331
 61 Mo    0.00000   -0.00399    0.00117
 62 Mo    0.00000   -0.00764   -0.00011
 63 O    -0.00043    0.00055   -0.00280
 64 O     0.00043    0.00055   -0.00280
 65 O    -0.00000    0.06803   -0.00253
 66 O     0.00000    0.00289   -0.00343
 67 Mo   -0.00000    0.06384    0.03292
 68 Mo    0.00000   -0.12493    0.07507
 69 O     0.09272    0.06387   -0.13385
 70 O    -0.09272    0.06387   -0.13385
 71 O     0.00000   -0.04048   -0.05364
 72 O     0.00000   -0.04904   -0.00752
 73 N     0.00000   -0.23098    0.01283
 74 O     0.00000   -0.20306    0.01630
 75 N     0.00000   -0.55765    0.18015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.266241   27.003955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.910529   25.877235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.333690   24.653380    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.556630   24.795664    ( 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  07:42:31  -2.77   +inf  -642.484862    3      1      
iter:   2  07:44:54  -3.50  -3.24  -642.599300    3      1      
iter:   3  07:47:16  -3.95  -2.61  -642.483597    3      1      
iter:   4  07:49:39  -4.00  -3.70  -642.482511    3      1      
iter:   5  07:52:01  -4.40  -3.93  -642.482919    3      1      
iter:   6  07:54:22  -4.92  -3.89  -642.482892    3      1      
iter:   7  07:56:42  -5.07  -3.87  -642.482345    3      1      
iter:   8  07:59:02  -5.10  -4.23  -642.482658    2      1      
iter:   9  08:01:21  -5.57  -4.23  -642.481648    2      1      
iter:  10  08:03:42  -5.86  -3.93  -642.482769    2      1      
iter:  11  08:06:04  -6.29  -4.21  -642.482371    2      1      
iter:  12  08:08:26  -6.17  -4.54  -642.482546    2      1      
iter:  13  08:10:46  -6.53  -4.31  -642.482384    2      1      
iter:  14  08:13:07  -6.96  -4.73  -642.482284    2      1      
iter:  15  08:15:27  -7.20  -4.85  -642.482394    2      1      
iter:  16  08:17:47  -7.36  -4.87  -642.482204    2      1      
iter:  17  08:20:07  -7.41  -4.70  -642.482326    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241359, -45.527532, -0.028586) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.480342
Potential:     -430.319347
External:        +0.000000
XC:            -445.396426
Entropy (-ST):   -1.251096
Local:          +13.378653
--------------------------
Free energy:   -643.107874
Extrapolated:  -642.482326

Fermi level: -4.88543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75641    0.04796
  0   322     -4.70693    0.03193
  0   323     -4.70422    0.03120
  0   324     -4.68002    0.02525

  1   321     -4.99683    0.33461
  1   322     -4.98066    0.32070
  1   323     -4.95763    0.29913
  1   324     -4.90234    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00812    0.76532
  1 Mo    0.00000   -0.01866   -3.05452
  2 Mo    0.00000   -0.00291    2.34827
  3 O     2.47483    0.00121   -0.42484
  4 O    -2.47483    0.00121   -0.42484
  5 O     0.00000   -0.01379    2.33442
  6 O    -0.00000    0.00253   -3.01425
  7 Mo    0.00000   -0.17047   -0.17900
  8 Mo   -0.00000    0.05278   -0.16883
  9 O     2.62512    0.02256   -0.24701
 10 O    -2.62512    0.02256   -0.24701
 11 O     0.00000   -0.02367    2.22233
 12 O     0.00000    0.00800    0.00677
 13 Mo    0.00000   -0.04146   -0.03016
 14 Mo    0.00000    0.00491   -0.00706
 15 O     0.00477   -0.00211    0.00099
 16 O    -0.00477   -0.00211    0.00099
 17 O     0.00000   -0.08624    0.07496
 18 O     0.00000   -0.00354   -0.01275
 19 Mo    0.00000   -0.01649    0.03563
 20 Mo   -0.00000    0.33778    0.01406
 21 O    -0.02878    0.03388    0.07772
 22 O     0.02878    0.03388    0.07772
 23 O     0.00000   -0.00366   -0.00813
 24 O     0.00000   -0.00149    0.76314
 25 Mo    0.00000   -0.01635   -3.09188
 26 Mo    0.00000   -0.00271    2.35965
 27 O     2.47862   -0.00053   -0.42614
 28 O    -2.47862   -0.00053   -0.42614
 29 O    -0.00000    0.01080    2.31691
 30 O     0.00000   -0.01729   -2.99387
 31 Mo   -0.00000    0.26061   -0.09606
 32 Mo    0.00000   -0.00759    0.03449
 33 O     2.61218   -0.03080   -0.26714
 34 O    -2.61218   -0.03080   -0.26714
 35 O    -0.00000    0.03709    2.21602
 36 O     0.00000   -0.00518    0.01429
 37 Mo    0.00000   -0.03373    0.00544
 38 Mo    0.00000   -0.00762    0.00441
 39 O    -0.00899   -0.00388   -0.00290
 40 O     0.00899   -0.00388   -0.00290
 41 O    -0.00000    0.04308    0.03880
 42 O     0.00000    0.00089   -0.00145
 43 Mo   -0.00000    0.00663   -0.01748
 44 Mo   -0.00000    0.50118   -0.32802
 45 O    -0.01500    0.06944    0.02593
 46 O     0.01500    0.06944    0.02593
 47 O     0.00000   -0.04109    0.02985
 48 O     0.00000   -0.00288    0.75459
 49 Mo   -0.00000    0.01852   -3.07897
 50 Mo   -0.00000    0.00402    2.34226
 51 O     2.47348    0.00044   -0.42785
 52 O    -2.47348    0.00044   -0.42785
 53 O    -0.00000    0.02129    2.33286
 54 O    -0.00000    0.00572   -2.99210
 55 Mo    0.00000   -0.02990    0.12108
 56 Mo    0.00000   -0.02209   -0.02854
 57 O     2.60064    0.02964   -0.27671
 58 O    -2.60064    0.02964   -0.27671
 59 O     0.00000   -0.06723    2.44653
 60 O     0.00000   -0.00291    0.00352
 61 Mo    0.00000   -0.00418    0.00133
 62 Mo    0.00000   -0.00752   -0.00011
 63 O    -0.00060    0.00054   -0.00307
 64 O     0.00060    0.00054   -0.00307
 65 O    -0.00000    0.07260   -0.00449
 66 O     0.00000    0.00336   -0.00374
 67 Mo   -0.00000    0.06738    0.03372
 68 Mo    0.00000   -0.13320    0.07697
 69 O     0.10108    0.06923   -0.14343
 70 O    -0.10108    0.06923   -0.14343
 71 O     0.00000   -0.04169   -0.05450
 72 O    -0.00000    0.02477    0.03724
 73 N     0.00000   -0.23123    0.17230
 74 O     0.00000   -0.23719    0.03328
 75 N     0.00000   -0.59662    0.01902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.277101   27.009305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.929827   25.879973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.350066   24.651614    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.578882   24.798825    ( 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  08:33:07  -2.58   +inf  -642.463850    3      1      
iter:   2  08:35:29  -3.48  -3.58  -642.464391    3      1      
iter:   3  08:37:51  -3.77  -3.57  -642.462182    2      1      
iter:   4  08:40:13  -3.84  -3.14  -642.478354    3      1      
iter:   5  08:42:33  -4.32  -3.05  -642.460680    3      1      
iter:   6  08:44:53  -5.05  -3.66  -642.461023    3      1      
iter:   7  08:47:12  -4.91  -4.05  -642.460547    2      1      
iter:   8  08:49:33  -4.92  -4.20  -642.460687    3      1      
iter:   9  08:51:54  -5.39  -4.30  -642.460307    2      1      
iter:  10  08:54:16  -5.77  -4.11  -642.460304    3      1      
iter:  11  08:56:37  -5.97  -4.08  -642.461782    2      1      
iter:  12  08:58:57  -6.27  -3.90  -642.460601    2      1      
iter:  13  09:01:18  -6.35  -4.65  -642.460534    2      1      
iter:  14  09:03:38  -6.48  -4.70  -642.460591    2      1      
iter:  15  09:05:58  -6.87  -4.80  -642.460564    2      1      
iter:  16  09:08:19  -7.07  -4.77  -642.460693    2      1      
iter:  17  09:10:39  -7.49  -4.61  -642.460598    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241400, -45.521770, -0.030191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.670290
Potential:     -430.455375
External:        +0.000000
XC:            -445.432169
Entropy (-ST):   -1.251086
Local:          +13.382200
--------------------------
Free energy:   -643.086141
Extrapolated:  -642.460598

Fermi level: -4.88700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75791    0.04793
  0   322     -4.70840    0.03190
  0   323     -4.70575    0.03118
  0   324     -4.68193    0.02533

  1   321     -4.99844    0.33464
  1   322     -4.98227    0.32073
  1   323     -4.95910    0.29903
  1   324     -4.90390    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00812    0.76562
  1 Mo    0.00000   -0.01853   -3.05470
  2 Mo    0.00000   -0.00286    2.34770
  3 O     2.47499    0.00144   -0.42473
  4 O    -2.47499    0.00144   -0.42473
  5 O     0.00000   -0.01379    2.33494
  6 O    -0.00000    0.00256   -3.01418
  7 Mo    0.00000   -0.17030   -0.17879
  8 Mo   -0.00000    0.05277   -0.16970
  9 O     2.62525    0.02271   -0.24676
 10 O    -2.62525    0.02271   -0.24676
 11 O     0.00000   -0.02361    2.22277
 12 O    -0.00000    0.00885    0.00799
 13 Mo    0.00000   -0.04434   -0.03150
 14 Mo    0.00000    0.00497   -0.00625
 15 O     0.00479   -0.00212    0.00169
 16 O    -0.00479   -0.00212    0.00169
 17 O     0.00000   -0.09532    0.08736
 18 O     0.00000   -0.00317   -0.01237
 19 Mo    0.00000   -0.01727    0.03419
 20 Mo   -0.00000    0.36422    0.00382
 21 O    -0.02875    0.03642    0.08150
 22 O     0.02875    0.03642    0.08150
 23 O     0.00000   -0.00307   -0.00829
 24 O     0.00000   -0.00159    0.76331
 25 Mo    0.00000   -0.01639   -3.09203
 26 Mo    0.00000   -0.00294    2.35926
 27 O     2.47873   -0.00071   -0.42604
 28 O    -2.47873   -0.00071   -0.42604
 29 O    -0.00000    0.01071    2.31758
 30 O     0.00000   -0.01733   -2.99370
 31 Mo   -0.00000    0.26051   -0.09578
 32 Mo    0.00000   -0.00766    0.03322
 33 O     2.61237   -0.03083   -0.26687
 34 O    -2.61237   -0.03083   -0.26687
 35 O    -0.00000    0.03701    2.21663
 36 O     0.00000   -0.00559    0.01629
 37 Mo    0.00000   -0.03513    0.00548
 38 Mo    0.00000   -0.00765    0.00526
 39 O    -0.00905   -0.00384   -0.00229
 40 O     0.00905   -0.00384   -0.00229
 41 O    -0.00000    0.04678    0.04432
 42 O     0.00000    0.00059   -0.00112
 43 Mo   -0.00000    0.00705   -0.01794
 44 Mo   -0.00000    0.53740   -0.33473
 45 O    -0.01944    0.07039    0.02888
 46 O     0.01944    0.07039    0.02888
 47 O     0.00000   -0.04290    0.03047
 48 O     0.00000   -0.00278    0.75482
 49 Mo   -0.00000    0.01841   -3.07909
 50 Mo   -0.00000    0.00417    2.34190
 51 O     2.47385    0.00040   -0.42770
 52 O    -2.47385    0.00040   -0.42770
 53 O    -0.00000    0.02137    2.33331
 54 O    -0.00000    0.00574   -2.99194
 55 Mo    0.00000   -0.02998    0.12136
 56 Mo    0.00000   -0.02209   -0.02889
 57 O     2.60092    0.02958   -0.27642
 58 O    -2.60092    0.02958   -0.27642
 59 O     0.00000   -0.06715    2.44709
 60 O     0.00000   -0.00319    0.00420
 61 Mo    0.00000   -0.00438    0.00339
 62 Mo    0.00000   -0.00746    0.00113
 63 O    -0.00052    0.00064   -0.00256
 64 O     0.00052    0.00064   -0.00256
 65 O    -0.00000    0.07824   -0.00553
 66 O     0.00000    0.00381   -0.00441
 67 Mo   -0.00000    0.07109    0.03516
 68 Mo    0.00000   -0.14541    0.07894
 69 O     0.11164    0.07657   -0.15774
 70 O    -0.11164    0.07657   -0.15774
 71 O     0.00000   -0.04398   -0.05671
 72 O    -0.00000    0.11576    0.03903
 73 N     0.00000   -0.21430    0.23853
 74 O     0.00000   -0.20103    0.03569
 75 N     0.00000   -0.63318   -0.16419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.294378   27.011522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.948520   25.881419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.368691   24.649732    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.596212   24.801841    ( 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  09:26:19  -2.57   +inf  -642.451438    3      1      
iter:   2  09:28:42  -3.39  -3.16  -642.519803    3      1      
iter:   3  09:31:05  -3.83  -2.61  -642.452243    3      1      
iter:   4  09:33:29  -4.18  -3.17  -642.442618    3      1      
iter:   5  09:35:52  -4.17  -3.59  -642.440055    3      1      
iter:   6  09:38:15  -4.68  -3.77  -642.440964    3      1      
iter:   7  09:40:40  -4.96  -3.97  -642.440010    2      1      
iter:   8  09:43:03  -4.91  -3.94  -642.440629    2      1      
iter:   9  09:45:26  -5.25  -4.17  -642.439991    3      1      
iter:  10  09:47:50  -5.56  -3.97  -642.440651    3      1      
iter:  11  09:50:15  -5.86  -4.16  -642.440294    3      1      
iter:  12  09:52:38  -6.32  -4.52  -642.440120    2      1      
iter:  13  09:55:02  -6.40  -4.37  -642.440530    2      1      
iter:  14  09:57:26  -6.68  -4.54  -642.440393    2      1      
iter:  15  09:59:51  -6.94  -4.87  -642.440538    2      1      
iter:  16  10:02:15  -7.14  -4.58  -642.440320    2      1      
iter:  17  10:04:40  -7.47  -4.84  -642.440413    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241415, -45.517637, -0.031724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.755546
Potential:     -430.506981
External:        +0.000000
XC:            -445.445923
Entropy (-ST):   -1.251049
Local:          +13.382471
--------------------------
Free energy:   -643.065937
Extrapolated:  -642.440413

Fermi level: -4.88845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75920    0.04788
  0   322     -4.71030    0.03203
  0   323     -4.70713    0.03117
  0   324     -4.68390    0.02545

  1   321     -4.99982    0.33459
  1   322     -4.98356    0.32059
  1   323     -4.96055    0.29904
  1   324     -4.90515    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00806    0.76608
  1 Mo    0.00000   -0.01860   -3.05452
  2 Mo    0.00000   -0.00289    2.34830
  3 O     2.47453    0.00118   -0.42459
  4 O    -2.47453    0.00118   -0.42459
  5 O     0.00000   -0.01381    2.33511
  6 O    -0.00000    0.00252   -3.01423
  7 Mo    0.00000   -0.17040   -0.17912
  8 Mo   -0.00000    0.05270   -0.17052
  9 O     2.62511    0.02272   -0.24681
 10 O    -2.62511    0.02272   -0.24681
 11 O     0.00000   -0.02354    2.22233
 12 O    -0.00000    0.00981    0.00866
 13 Mo    0.00000   -0.04654   -0.03374
 14 Mo    0.00000    0.00498   -0.00666
 15 O     0.00469   -0.00209    0.00137
 16 O    -0.00469   -0.00209    0.00137
 17 O     0.00000   -0.10107    0.09645
 18 O     0.00000   -0.00296   -0.01304
 19 Mo    0.00000   -0.01835    0.03222
 20 Mo   -0.00000    0.37767   -0.00657
 21 O    -0.02825    0.03849    0.08372
 22 O     0.02825    0.03849    0.08372
 23 O     0.00000   -0.00303   -0.00816
 24 O     0.00000   -0.00139    0.76389
 25 Mo    0.00000   -0.01627   -3.09174
 26 Mo    0.00000   -0.00272    2.35967
 27 O     2.47833   -0.00049   -0.42589
 28 O    -2.47833   -0.00049   -0.42589
 29 O    -0.00000    0.01081    2.31766
 30 O     0.00000   -0.01721   -2.99390
 31 Mo   -0.00000    0.26064   -0.09601
 32 Mo    0.00000   -0.00752    0.03190
 33 O     2.61225   -0.03075   -0.26688
 34 O    -2.61225   -0.03075   -0.26688
 35 O    -0.00000    0.03700    2.21615
 36 O     0.00000   -0.00598    0.01747
 37 Mo    0.00000   -0.03777    0.00310
 38 Mo    0.00000   -0.00776    0.00440
 39 O    -0.00932   -0.00377   -0.00254
 40 O     0.00932   -0.00377   -0.00254
 41 O    -0.00000    0.05061    0.05058
 42 O     0.00000    0.00024   -0.00117
 43 Mo   -0.00000    0.00731   -0.01994
 44 Mo   -0.00000    0.58184   -0.32602
 45 O    -0.02432    0.07165    0.03248
 46 O     0.02432    0.07165    0.03248
 47 O     0.00000   -0.04538    0.03099
 48 O     0.00000   -0.00292    0.75553
 49 Mo   -0.00000    0.01837   -3.07903
 50 Mo   -0.00000    0.00396    2.34227
 51 O     2.47313    0.00044   -0.42761
 52 O    -2.47313    0.00044   -0.42761
 53 O    -0.00000    0.02128    2.33303
 54 O    -0.00000    0.00565   -2.99222
 55 Mo    0.00000   -0.03002    0.12089
 56 Mo    0.00000   -0.02227   -0.02945
 57 O     2.60085    0.02957   -0.27646
 58 O    -2.60085    0.02957   -0.27646
 59 O     0.00000   -0.06715    2.44655
 60 O     0.00000   -0.00336    0.00421
 61 Mo    0.00000   -0.00399    0.00413
 62 Mo    0.00000   -0.00728    0.00116
 63 O    -0.00056    0.00059   -0.00300
 64 O     0.00056    0.00059   -0.00300
 65 O    -0.00000    0.08363   -0.00837
 66 O     0.00000    0.00450   -0.00532
 67 Mo   -0.00000    0.07544    0.03529
 68 Mo    0.00000   -0.15723    0.08023
 69 O     0.12438    0.08521   -0.17452
 70 O    -0.12438    0.08521   -0.17452
 71 O     0.00000   -0.04569   -0.05939
 72 O    -0.00000    0.10617   -0.00810
 73 N     0.00000   -0.19440    0.30320
 74 O     0.00000   -0.25510    0.02743
 75 N     0.00000   -0.74207   -0.32350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.320259   27.012460    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.967686   25.883451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.390474   24.647181    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.607127   24.806491    ( 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  10:17:35  -2.44   +inf  -642.425184    4      1      
iter:   2  10:19:56  -3.34  -3.17  -642.447574    3      1      
iter:   3  10:22:16  -3.85  -2.97  -642.428587    3      1      
iter:   4  10:24:36  -4.15  -3.04  -642.431366    3      1      
iter:   5  10:26:55  -4.07  -3.19  -642.421344    3      1      
iter:   6  10:29:14  -4.53  -3.57  -642.422031    3      1      
iter:   7  10:31:34  -4.81  -3.95  -642.421023    2      1      
iter:   8  10:33:55  -4.76  -3.92  -642.421942    3      1      
iter:   9  10:36:16  -5.18  -4.00  -642.421530    2      1      
iter:  10  10:38:38  -5.60  -4.16  -642.421110    3      1      
iter:  11  10:40:59  -5.85  -4.11  -642.421614    2      1      
iter:  12  10:43:20  -6.09  -4.41  -642.421384    2      1      
iter:  13  10:45:41  -6.38  -4.48  -642.421392    2      1      
iter:  14  10:48:01  -6.48  -4.56  -642.421517    2      1      
iter:  15  10:50:22  -6.88  -4.84  -642.421405    2      1      
iter:  16  10:52:43  -7.06  -4.65  -642.421612    2      1      
iter:  17  10:55:03  -7.36  -4.80  -642.421478    2      1      
iter:  18  10:57:21  -7.77  -4.98  -642.421542    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241428, -45.514749, -0.033527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.572755
Potential:     -430.352717
External:        +0.000000
XC:            -445.401297
Entropy (-ST):   -1.251082
Local:          +13.385259
--------------------------
Free energy:   -643.047083
Extrapolated:  -642.421542

Fermi level: -4.89011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76095    0.04791
  0   322     -4.71206    0.03205
  0   323     -4.70875    0.03116
  0   324     -4.68602    0.02555

  1   321     -5.00148    0.33459
  1   322     -4.98532    0.32068
  1   323     -4.96204    0.29887
  1   324     -4.90687    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00803    0.76610
  1 Mo    0.00000   -0.01847   -3.05515
  2 Mo    0.00000   -0.00289    2.34805
  3 O     2.47465    0.00119   -0.42480
  4 O    -2.47465    0.00119   -0.42480
  5 O     0.00000   -0.01382    2.33522
  6 O    -0.00000    0.00249   -3.01464
  7 Mo    0.00000   -0.17034   -0.17922
  8 Mo   -0.00000    0.05266   -0.17132
  9 O     2.62534    0.02276   -0.24668
 10 O    -2.62534    0.02276   -0.24668
 11 O     0.00000   -0.02349    2.22238
 12 O    -0.00000    0.01081    0.00976
 13 Mo    0.00000   -0.04849   -0.03418
 14 Mo    0.00000    0.00500   -0.00615
 15 O     0.00470   -0.00213    0.00165
 16 O    -0.00470   -0.00213    0.00165
 17 O     0.00000   -0.10277    0.10685
 18 O     0.00000   -0.00252   -0.01285
 19 Mo    0.00000   -0.01863    0.03351
 20 Mo   -0.00000    0.37842   -0.01240
 21 O    -0.02971    0.03988    0.08635
 22 O     0.02971    0.03988    0.08635
 23 O     0.00000   -0.00354   -0.00961
 24 O     0.00000   -0.00136    0.76393
 25 Mo    0.00000   -0.01634   -3.09230
 26 Mo    0.00000   -0.00274    2.35943
 27 O     2.47847   -0.00049   -0.42610
 28 O    -2.47847   -0.00049   -0.42610
 29 O    -0.00000    0.01082    2.31783
 30 O     0.00000   -0.01720   -2.99431
 31 Mo   -0.00000    0.26064   -0.09597
 32 Mo    0.00000   -0.00741    0.03104
 33 O     2.61247   -0.03071   -0.26678
 34 O    -2.61247   -0.03071   -0.26678
 35 O    -0.00000    0.03695    2.21633
 36 O     0.00000   -0.00631    0.01881
 37 Mo    0.00000   -0.04068    0.00106
 38 Mo    0.00000   -0.00775    0.00509
 39 O    -0.00943   -0.00370   -0.00211
 40 O     0.00943   -0.00370   -0.00211
 41 O    -0.00000    0.05479    0.05784
 42 O     0.00000   -0.00010   -0.00134
 43 Mo   -0.00000    0.00774   -0.02028
 44 Mo   -0.00000    0.63024   -0.31464
 45 O    -0.03018    0.07254    0.03848
 46 O     0.03018    0.07254    0.03848
 47 O     0.00000   -0.04691    0.03092
 48 O     0.00000   -0.00293    0.75564
 49 Mo   -0.00000    0.01832   -3.07972
 50 Mo   -0.00000    0.00397    2.34203
 51 O     2.47325    0.00045   -0.42781
 52 O    -2.47325    0.00045   -0.42781
 53 O    -0.00000    0.02127    2.33301
 54 O    -0.00000    0.00565   -2.99267
 55 Mo    0.00000   -0.03006    0.12075
 56 Mo    0.00000   -0.02242   -0.03004
 57 O     2.60117    0.02957   -0.27634
 58 O    -2.60117    0.02957   -0.27634
 59 O     0.00000   -0.06711    2.44677
 60 O     0.00000   -0.00337    0.00494
 61 Mo    0.00000   -0.00361    0.00678
 62 Mo    0.00000   -0.00721    0.00204
 63 O    -0.00059    0.00067   -0.00285
 64 O     0.00059    0.00067   -0.00285
 65 O    -0.00000    0.08804   -0.01056
 66 O     0.00000    0.00524   -0.00590
 67 Mo   -0.00000    0.07980    0.03857
 68 Mo    0.00000   -0.16978    0.08118
 69 O     0.13934    0.09627   -0.19375
 70 O    -0.13934    0.09627   -0.19375
 71 O     0.00000   -0.04854   -0.06309
 72 O    -0.00000    0.03878   -0.04146
 73 N     0.00000   -0.21414    0.43321
 74 O     0.00000   -0.39219    0.02502
 75 N     0.00000   -0.64469   -0.25667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.328861   27.018696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.975225   25.889354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.400949   24.645500    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.620728   24.808420    ( 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  11:08:56  -2.94   +inf  -642.432233    4      1      
iter:   2  11:11:20  -3.40  -2.99  -642.597789    4      1      
iter:   3  11:13:45  -3.76  -2.44  -642.434285    3      1      
iter:   4  11:16:08  -4.13  -2.97  -642.410084    3      1      
iter:   5  11:18:33  -4.40  -3.76  -642.407808    3      1      
iter:   6  11:20:57  -4.61  -3.77  -642.408323    3      1      
iter:   7  11:23:21  -5.11  -4.06  -642.407812    2      1      
iter:   8  11:25:45  -5.10  -3.96  -642.409406    2      1      
iter:   9  11:28:09  -5.54  -3.77  -642.407779    3      1      
iter:  10  11:30:34  -5.66  -4.02  -642.407973    2      1      
iter:  11  11:32:58  -5.93  -4.35  -642.408081    3      1      
iter:  12  11:35:22  -6.03  -4.41  -642.407934    2      1      
iter:  13  11:37:45  -6.42  -4.59  -642.408022    2      1      
iter:  14  11:40:09  -6.62  -4.69  -642.407924    2      1      
iter:  15  11:42:33  -6.69  -4.67  -642.408625    2      1      
iter:  16  11:44:41  -6.80  -4.15  -642.407999    2      1      
iter:  17  11:46:49  -7.09  -4.88  -642.407993    2      1      
iter:  18  11:48:56  -7.51  -5.09  -642.408008    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241455, -45.512213, -0.032979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.242305
Potential:     -430.085259
External:        +0.000000
XC:            -445.326700
Entropy (-ST):   -1.251168
Local:          +13.387231
--------------------------
Free energy:   -643.033591
Extrapolated:  -642.408008

Fermi level: -4.88943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76037    0.04795
  0   322     -4.71148    0.03208
  0   323     -4.70806    0.03115
  0   324     -4.68557    0.02560

  1   321     -5.00073    0.33453
  1   322     -4.98464    0.32069
  1   323     -4.96120    0.29871
  1   324     -4.90626    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.76606
  1 Mo    0.00000   -0.01845   -3.05463
  2 Mo    0.00000   -0.00289    2.34898
  3 O     2.47495    0.00120   -0.42444
  4 O    -2.47495    0.00120   -0.42444
  5 O     0.00000   -0.01383    2.33575
  6 O    -0.00000    0.00248   -3.01409
  7 Mo    0.00000   -0.17028   -0.17875
  8 Mo   -0.00000    0.05265   -0.17135
  9 O     2.62529    0.02279   -0.24646
 10 O    -2.62529    0.02279   -0.24646
 11 O     0.00000   -0.02346    2.22244
 12 O    -0.00000    0.01138    0.01062
 13 Mo    0.00000   -0.04993   -0.03498
 14 Mo    0.00000    0.00496   -0.00599
 15 O     0.00466   -0.00219    0.00202
 16 O    -0.00466   -0.00219    0.00202
 17 O     0.00000   -0.10788    0.11374
 18 O     0.00000   -0.00248   -0.01313
 19 Mo    0.00000   -0.01895    0.03355
 20 Mo   -0.00000    0.38839   -0.01738
 21 O    -0.02982    0.04125    0.08771
 22 O     0.02982    0.04125    0.08771
 23 O     0.00000   -0.00363   -0.01037
 24 O     0.00000   -0.00135    0.76387
 25 Mo    0.00000   -0.01630   -3.09172
 26 Mo    0.00000   -0.00275    2.36036
 27 O     2.47877   -0.00049   -0.42575
 28 O    -2.47877   -0.00049   -0.42575
 29 O    -0.00000    0.01082    2.31840
 30 O     0.00000   -0.01720   -2.99376
 31 Mo   -0.00000    0.26060   -0.09541
 32 Mo    0.00000   -0.00739    0.03063
 33 O     2.61245   -0.03069   -0.26653
 34 O    -2.61245   -0.03069   -0.26653
 35 O    -0.00000    0.03692    2.21653
 36 O     0.00000   -0.00666    0.01998
 37 Mo    0.00000   -0.04156    0.00055
 38 Mo    0.00000   -0.00773    0.00533
 39 O    -0.00957   -0.00363   -0.00192
 40 O     0.00957   -0.00363   -0.00192
 41 O    -0.00000    0.05721    0.06087
 42 O     0.00000   -0.00015   -0.00168
 43 Mo   -0.00000    0.00784   -0.01971
 44 Mo   -0.00000    0.64850   -0.32136
 45 O    -0.03193    0.07260    0.03879
 46 O     0.03193    0.07260    0.03879
 47 O     0.00000   -0.04840    0.03105
 48 O     0.00000   -0.00292    0.75563
 49 Mo   -0.00000    0.01827   -3.07919
 50 Mo   -0.00000    0.00396    2.34296
 51 O     2.47355    0.00045   -0.42745
 52 O    -2.47355    0.00045   -0.42745
 53 O    -0.00000    0.02128    2.33343
 54 O    -0.00000    0.00565   -2.99214
 55 Mo    0.00000   -0.03010    0.12121
 56 Mo    0.00000   -0.02247   -0.02999
 57 O     2.60120    0.02956   -0.27608
 58 O    -2.60120    0.02956   -0.27608
 59 O     0.00000   -0.06709    2.44691
 60 O     0.00000   -0.00351    0.00541
 61 Mo    0.00000   -0.00363    0.00784
 62 Mo    0.00000   -0.00715    0.00242
 63 O    -0.00074    0.00071   -0.00273
 64 O     0.00074    0.00071   -0.00273
 65 O    -0.00000    0.09112   -0.01112
 66 O     0.00000    0.00566   -0.00647
 67 Mo   -0.00000    0.08182    0.03900
 68 Mo    0.00000   -0.17422    0.08204
 69 O     0.14784    0.10198   -0.20550
 70 O    -0.14784    0.10198   -0.20550
 71 O     0.00000   -0.04919   -0.06404
 72 O    -0.00000    0.03746   -0.05180
 73 N     0.00000   -0.23196    0.23670
 74 O     0.00000   -0.39124    0.00603
 75 N     0.00000   -0.70518   -0.06672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.343246   27.026648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.991339   25.896318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.419495   24.642774    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.645134   24.810873    ( 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  12:00:06  -2.49   +inf  -642.418790    4      1      
iter:   2  12:02:26  -3.07  -2.89  -642.794071    3      1      
iter:   3  12:04:46  -3.50  -2.27  -642.402553    3      1      
iter:   4  12:07:06  -3.83  -2.98  -642.385230    3      1      
iter:   5  12:09:25  -4.06  -3.53  -642.381032    3      1      
iter:   6  12:11:46  -4.27  -3.64  -642.381680    3      1      
iter:   7  12:14:07  -4.80  -3.87  -642.380797    3      1      
iter:   8  12:16:29  -4.84  -3.79  -642.381688    3      1      
iter:   9  12:18:50  -5.16  -3.92  -642.380585    3      1      
iter:  10  12:21:11  -5.27  -3.86  -642.381190    3      1      
iter:  11  12:23:31  -5.55  -4.09  -642.380949    3      1      
iter:  12  12:25:51  -5.84  -4.36  -642.380718    2      1      
iter:  13  12:28:11  -6.14  -4.32  -642.381032    2      1      
iter:  14  12:30:31  -6.40  -4.51  -642.380877    2      1      
iter:  15  12:32:51  -6.50  -4.54  -642.381307    2      1      
iter:  16  12:35:11  -6.87  -4.37  -642.380920    2      1      
iter:  17  12:37:29  -6.96  -4.60  -642.381005    2      1      
iter:  18  12:39:36  -7.22  -4.88  -642.381025    2      1      
iter:  19  12:41:44  -7.43  -4.87  -642.380983    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241515, -45.508328, -0.032244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.926148
Potential:     -429.810924
External:        +0.000000
XC:            -445.258015
Entropy (-ST):   -1.251212
Local:          +13.387414
--------------------------
Free energy:   -643.006590
Extrapolated:  -642.380983

Fermi level: -4.88881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75971    0.04793
  0   322     -4.71126    0.03219
  0   323     -4.70736    0.03113
  0   324     -4.68541    0.02571

  1   321     -5.00004    0.33447
  1   322     -4.98393    0.32061
  1   323     -4.96050    0.29863
  1   324     -4.90558    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00797    0.76596
  1 Mo    0.00000   -0.01840   -3.05489
  2 Mo    0.00000   -0.00289    2.34862
  3 O     2.47493    0.00120   -0.42458
  4 O    -2.47493    0.00120   -0.42458
  5 O     0.00000   -0.01383    2.33606
  6 O    -0.00000    0.00244   -3.01354
  7 Mo    0.00000   -0.17021   -0.17877
  8 Mo   -0.00000    0.05264   -0.17227
  9 O     2.62504    0.02285   -0.24647
 10 O    -2.62504    0.02285   -0.24647
 11 O     0.00000   -0.02339    2.22192
 12 O    -0.00000    0.01244    0.01174
 13 Mo    0.00000   -0.05271   -0.03798
 14 Mo    0.00000    0.00506   -0.00656
 15 O     0.00462   -0.00222    0.00165
 16 O    -0.00462   -0.00222    0.00165
 17 O     0.00000   -0.11681    0.12385
 18 O     0.00000   -0.00208   -0.01369
 19 Mo    0.00000   -0.01960    0.03385
 20 Mo   -0.00000    0.40988   -0.02789
 21 O    -0.02930    0.04322    0.09245
 22 O     0.02930    0.04322    0.09245
 23 O     0.00000   -0.00324   -0.00949
 24 O     0.00000   -0.00133    0.76374
 25 Mo    0.00000   -0.01625   -3.09190
 26 Mo    0.00000   -0.00277    2.35999
 27 O     2.47875   -0.00049   -0.42590
 28 O    -2.47875   -0.00049   -0.42590
 29 O    -0.00000    0.01081    2.31881
 30 O     0.00000   -0.01715   -2.99325
 31 Mo   -0.00000    0.26058   -0.09532
 32 Mo    0.00000   -0.00737    0.02917
 33 O     2.61223   -0.03064   -0.26647
 34 O    -2.61223   -0.03064   -0.26647
 35 O    -0.00000    0.03688    2.21615
 36 O     0.00000   -0.00736    0.02188
 37 Mo    0.00000   -0.04332   -0.00167
 38 Mo    0.00000   -0.00778    0.00465
 39 O    -0.00975   -0.00349   -0.00231
 40 O     0.00975   -0.00349   -0.00231
 41 O    -0.00000    0.06106    0.06754
 42 O     0.00000   -0.00039   -0.00179
 43 Mo   -0.00000    0.00767   -0.01849
 44 Mo   -0.00000    0.68650   -0.31872
 45 O    -0.03508    0.07300    0.04164
 46 O     0.03508    0.07300    0.04164
 47 O     0.00000   -0.05102    0.03323
 48 O     0.00000   -0.00292    0.75561
 49 Mo   -0.00000    0.01817   -3.07947
 50 Mo   -0.00000    0.00397    2.34260
 51 O     2.47353    0.00045   -0.42759
 52 O    -2.47353    0.00045   -0.42759
 53 O    -0.00000    0.02128    2.33354
 54 O    -0.00000    0.00565   -2.99164
 55 Mo    0.00000   -0.03016    0.12115
 56 Mo    0.00000   -0.02258   -0.03065
 57 O     2.60106    0.02952   -0.27604
 58 O    -2.60106    0.02952   -0.27604
 59 O     0.00000   -0.06706    2.44649
 60 O     0.00000   -0.00368    0.00574
 61 Mo    0.00000   -0.00324    0.00862
 62 Mo    0.00000   -0.00712    0.00226
 63 O    -0.00085    0.00068   -0.00323
 64 O     0.00085    0.00068   -0.00323
 65 O    -0.00000    0.09674   -0.01472
 66 O     0.00000    0.00612   -0.00747
 67 Mo   -0.00000    0.08615    0.04034
 68 Mo    0.00000   -0.18584    0.08677
 69 O     0.16207    0.11159   -0.22244
 70 O    -0.16207    0.11159   -0.22244
 71 O     0.00000   -0.05105   -0.06494
 72 O    -0.00000    0.00842   -0.11160
 73 N     0.00000   -0.27245    0.06195
 74 O     0.00000   -0.37615    0.01317
 75 N     0.00000   -0.64021    0.07927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.358230   27.033779    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.007305   25.903471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.437986   24.640123    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.669234   24.814279    ( 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  12:51:09  -2.49   +inf  -642.362572    4      1      
iter:   2  12:53:31  -3.33  -3.23  -642.385309    3      1      
iter:   3  12:55:51  -3.79  -2.79  -642.373110    3      1      
iter:   4  12:58:11  -4.12  -3.05  -642.356110    3      1      
iter:   5  13:00:31  -4.08  -3.43  -642.353384    3      1      
iter:   6  13:02:51  -4.48  -3.60  -642.354143    3      1      
iter:   7  13:05:13  -4.82  -3.93  -642.353135    3      1      
iter:   8  13:07:35  -4.88  -3.85  -642.353597    3      1      
iter:   9  13:09:57  -5.19  -4.23  -642.353522    2      1      
iter:  10  13:12:17  -5.63  -4.19  -642.353260    3      1      
iter:  11  13:14:38  -5.66  -3.94  -642.353760    2      1      
iter:  12  13:16:59  -6.16  -4.39  -642.353474    2      1      
iter:  13  13:19:19  -6.33  -4.51  -642.353640    2      1      
iter:  14  13:21:40  -6.39  -4.58  -642.353526    2      1      
iter:  15  13:24:00  -6.77  -4.71  -642.353521    2      1      
iter:  16  13:26:20  -6.87  -4.68  -642.353752    2      1      
iter:  17  13:28:38  -7.32  -4.53  -642.353559    2      1      
iter:  18  13:30:46  -7.56  -5.05  -642.353667    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241536, -45.504785, -0.031274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.761808
Potential:     -429.651532
External:        +0.000000
XC:            -445.223090
Entropy (-ST):   -1.251080
Local:          +13.384689
--------------------------
Free energy:   -642.979207
Extrapolated:  -642.353667

Fermi level: -4.88815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75879    0.04783
  0   322     -4.71098    0.03230
  0   323     -4.70663    0.03111
  0   324     -4.68520    0.02581

  1   321     -4.99951    0.33457
  1   322     -4.98326    0.32060
  1   323     -4.95989    0.29868
  1   324     -4.90466    0.24052



Forces in eV/Ang:
  0 O    -0.00000    0.00795    0.76620
  1 Mo    0.00000   -0.01836   -3.05596
  2 Mo    0.00000   -0.00289    2.34750
  3 O     2.47418    0.00121   -0.42493
  4 O    -2.47418    0.00121   -0.42493
  5 O     0.00000   -0.01384    2.33577
  6 O    -0.00000    0.00241   -3.01481
  7 Mo    0.00000   -0.17022   -0.17953
  8 Mo   -0.00000    0.05265   -0.17388
  9 O     2.62536    0.02290   -0.24661
 10 O    -2.62536    0.02290   -0.24661
 11 O     0.00000   -0.02333    2.22211
 12 O    -0.00000    0.01348    0.01314
 13 Mo    0.00000   -0.05540   -0.03955
 14 Mo    0.00000    0.00513   -0.00601
 15 O     0.00488   -0.00221    0.00212
 16 O    -0.00488   -0.00221    0.00212
 17 O     0.00000   -0.12503    0.13592
 18 O     0.00000   -0.00182   -0.01346
 19 Mo    0.00000   -0.02018    0.03400
 20 Mo   -0.00000    0.42582   -0.04340
 21 O    -0.02906    0.04566    0.09596
 22 O     0.02906    0.04566    0.09596
 23 O     0.00000   -0.00281   -0.00998
 24 O     0.00000   -0.00131    0.76396
 25 Mo    0.00000   -0.01624   -3.09292
 26 Mo    0.00000   -0.00279    2.35890
 27 O     2.47801   -0.00049   -0.42625
 28 O    -2.47801   -0.00049   -0.42625
 29 O    -0.00000    0.01080    2.31864
 30 O     0.00000   -0.01707   -2.99455
 31 Mo   -0.00000    0.26061   -0.09602
 32 Mo    0.00000   -0.00733    0.02718
 33 O     2.61259   -0.03058   -0.26664
 34 O    -2.61259   -0.03058   -0.26664
 35 O    -0.00000    0.03685    2.21660
 36 O     0.00000   -0.00792    0.02394
 37 Mo    0.00000   -0.04524   -0.00345
 38 Mo    0.00000   -0.00784    0.00460
 39 O    -0.00964   -0.00340   -0.00180
 40 O     0.00964   -0.00340   -0.00180
 41 O    -0.00000    0.06444    0.07474
 42 O     0.00000   -0.00069   -0.00143
 43 Mo   -0.00000    0.00741   -0.01733
 44 Mo   -0.00000    0.73133   -0.30607
 45 O    -0.03987    0.07289    0.04413
 46 O     0.03987    0.07289    0.04413
 47 O     0.00000   -0.05282    0.03439
 48 O     0.00000   -0.00293    0.75593
 49 Mo   -0.00000    0.01812   -3.08058
 50 Mo   -0.00000    0.00397    2.34154
 51 O     2.47278    0.00045   -0.42793
 52 O    -2.47278    0.00045   -0.42793
 53 O    -0.00000    0.02128    2.33305
 54 O    -0.00000    0.00561   -2.99295
 55 Mo    0.00000   -0.03019    0.12034
 56 Mo    0.00000   -0.02271   -0.03191
 57 O     2.60149    0.02948   -0.27618
 58 O    -2.60149    0.02948   -0.27618
 59 O     0.00000   -0.06701    2.44682
 60 O     0.00000   -0.00401    0.00650
 61 Mo    0.00000   -0.00235    0.01038
 62 Mo    0.00000   -0.00707    0.00297
 63 O    -0.00059    0.00063   -0.00283
 64 O     0.00059    0.00063   -0.00283
 65 O    -0.00000    0.10242   -0.01713
 66 O     0.00000    0.00669   -0.00782
 67 Mo   -0.00000    0.09064    0.04196
 68 Mo    0.00000   -0.19575    0.08957
 69 O     0.17687    0.12155   -0.24024
 70 O    -0.17687    0.12155   -0.24024
 71 O     0.00000   -0.05347   -0.06711
 72 O    -0.00000    0.00753   -0.12043
 73 N     0.00000   -0.26992   -0.01304
 74 O     0.00000   -0.42837    0.06780
 75 N     0.00000   -0.61051    0.30052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.372938   27.040799    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.024402   25.910358    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.455720   24.637951    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.694082   24.818143    ( 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  13:42:19  -2.48   +inf  -642.332433    4      1      
iter:   2  13:44:43  -3.25  -2.98  -642.437861    4      1      
iter:   3  13:47:06  -3.67  -2.61  -642.341297    2      1      
iter:   4  13:49:31  -4.09  -2.90  -642.329721    3      1      
iter:   5  13:51:56  -4.03  -3.36  -642.323256    3      1      
iter:   6  13:54:20  -4.53  -3.57  -642.324638    3      1      
iter:   7  13:56:44  -4.65  -3.85  -642.323210    2      1      
iter:   8  13:59:09  -4.79  -3.91  -642.323883    3      1      
iter:   9  14:01:32  -5.23  -4.22  -642.324170    2      1      
iter:  10  14:03:56  -5.69  -4.09  -642.323408    3      1      
iter:  11  14:06:20  -5.95  -4.03  -642.323892    2      1      
iter:  12  14:08:44  -6.22  -4.50  -642.323630    2      1      
iter:  13  14:11:08  -6.31  -4.42  -642.323816    2      1      
iter:  14  14:13:31  -6.63  -4.64  -642.323672    2      1      
iter:  15  14:15:56  -6.83  -4.59  -642.323711    2      1      
iter:  16  14:18:19  -6.84  -4.68  -642.324090    2      1      
iter:  17  14:20:43  -7.25  -4.37  -642.323754    2      1      
iter:  18  14:22:50  -7.39  -4.88  -642.323866    2      1      
iter:  19  14:24:58  -7.40  -4.93  -642.323829    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241608, -45.502633, -0.030319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.613601
Potential:     -429.497888
External:        +0.000000
XC:            -445.198587
Entropy (-ST):   -1.251269
Local:          +13.384679
--------------------------
Free energy:   -642.949464
Extrapolated:  -642.323829

Fermi level: -4.88710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75798    0.04792
  0   322     -4.71013    0.03235
  0   323     -4.70558    0.03111
  0   324     -4.68465    0.02592

  1   321     -4.99831    0.33446
  1   322     -4.98224    0.32061
  1   323     -4.95851    0.29836
  1   324     -4.90378    0.24071



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.76579
  1 Mo    0.00000   -0.01833   -3.05597
  2 Mo    0.00000   -0.00288    2.34798
  3 O     2.47477    0.00121   -0.42478
  4 O    -2.47477    0.00121   -0.42478
  5 O     0.00000   -0.01385    2.33655
  6 O    -0.00000    0.00238   -3.01383
  7 Mo    0.00000   -0.17015   -0.17905
  8 Mo   -0.00000    0.05267   -0.17419
  9 O     2.62522    0.02295   -0.24627
 10 O    -2.62522    0.02295   -0.24627
 11 O     0.00000   -0.02329    2.22186
 12 O    -0.00000    0.01460    0.01460
 13 Mo    0.00000   -0.05809   -0.04227
 14 Mo    0.00000    0.00523   -0.00675
 15 O     0.00475   -0.00223    0.00200
 16 O    -0.00475   -0.00223    0.00200
 17 O     0.00000   -0.13366    0.14721
 18 O     0.00000   -0.00138   -0.01421
 19 Mo    0.00000   -0.02092    0.03588
 20 Mo   -0.00000    0.44095   -0.05785
 21 O    -0.02996    0.04844    0.10205
 22 O     0.02996    0.04844    0.10205
 23 O     0.00000   -0.00276   -0.00853
 24 O     0.00000   -0.00128    0.76352
 25 Mo    0.00000   -0.01619   -3.09284
 26 Mo    0.00000   -0.00281    2.35938
 27 O     2.47860   -0.00049   -0.42612
 28 O    -2.47860   -0.00049   -0.42612
 29 O    -0.00000    0.01079    2.31949
 30 O     0.00000   -0.01707   -2.99359
 31 Mo   -0.00000    0.26059   -0.09543
 32 Mo    0.00000   -0.00731    0.02637
 33 O     2.61249   -0.03054   -0.26625
 34 O    -2.61249   -0.03054   -0.26625
 35 O    -0.00000    0.03679    2.21637
 36 O     0.00000   -0.00864    0.02605
 37 Mo    0.00000   -0.04689   -0.00614
 38 Mo    0.00000   -0.00784    0.00398
 39 O    -0.00989   -0.00336   -0.00201
 40 O     0.00989   -0.00336   -0.00201
 41 O    -0.00000    0.06778    0.08278
 42 O     0.00000   -0.00104   -0.00139
 43 Mo   -0.00000    0.00786   -0.01521
 44 Mo   -0.00000    0.77713   -0.27201
 45 O    -0.04441    0.07232    0.04742
 46 O     0.04441    0.07232    0.04742
 47 O     0.00000   -0.05505    0.03693
 48 O     0.00000   -0.00293    0.75558
 49 Mo   -0.00000    0.01804   -3.08060
 50 Mo   -0.00000    0.00397    2.34202
 51 O     2.47337    0.00045   -0.42778
 52 O    -2.47337    0.00045   -0.42778
 53 O    -0.00000    0.02130    2.33363
 54 O    -0.00000    0.00564   -2.99203
 55 Mo    0.00000   -0.03026    0.12078
 56 Mo    0.00000   -0.02285   -0.03199
 57 O     2.60148    0.02945   -0.27579
 58 O    -2.60148    0.02945   -0.27579
 59 O     0.00000   -0.06695    2.44660
 60 O     0.00000   -0.00430    0.00724
 61 Mo    0.00000   -0.00145    0.01136
 62 Mo    0.00000   -0.00701    0.00295
 63 O    -0.00085    0.00065   -0.00325
 64 O     0.00085    0.00065   -0.00325
 65 O    -0.00000    0.10787   -0.02098
 66 O     0.00000    0.00719   -0.00876
 67 Mo   -0.00000    0.09407    0.04422
 68 Mo    0.00000   -0.20465    0.09582
 69 O     0.19075    0.13034   -0.25712
 70 O    -0.19075    0.13034   -0.25712
 71 O     0.00000   -0.05504   -0.06722
 72 O    -0.00000    0.04196   -0.03857
 73 N     0.00000   -0.31218   -0.18987
 74 O     0.00000   -0.51033    0.05759
 75 N     0.00000   -0.62944    0.36881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.388650   27.049305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.042660   25.918001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.472208   24.635608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.719724   24.823125    ( 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  14:35:51  -2.45   +inf  -642.301535    4      1      
iter:   2  14:38:11  -3.30  -3.20  -642.310800    3      1      
iter:   3  14:40:31  -3.74  -2.93  -642.330579    3      1      
iter:   4  14:42:50  -4.08  -2.88  -642.293655    2      1      
iter:   5  14:45:10  -3.95  -3.27  -642.291410    3      1      
iter:   6  14:47:30  -4.48  -3.61  -642.292249    3      1      
iter:   7  14:49:51  -4.73  -3.90  -642.290999    2      1      
iter:   8  14:52:13  -4.81  -3.83  -642.291412    3      1      
iter:   9  14:54:35  -5.10  -4.04  -642.291849    3      1      
iter:  10  14:56:55  -5.58  -4.01  -642.291172    3      1      
iter:  11  14:59:15  -5.80  -4.16  -642.291621    2      1      
iter:  12  15:01:36  -6.03  -4.42  -642.291386    2      1      
iter:  13  15:03:56  -6.20  -4.44  -642.291460    2      1      
iter:  14  15:06:16  -6.40  -4.52  -642.291466    2      1      
iter:  15  15:08:36  -6.70  -4.71  -642.291318    2      1      
iter:  16  15:10:57  -6.85  -4.42  -642.291787    2      1      
iter:  17  15:13:15  -6.97  -4.43  -642.291545    2      1      
iter:  18  15:15:22  -7.40  -4.86  -642.291578    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241615, -45.499972, -0.030241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.490874
Potential:     -429.370698
External:        +0.000000
XC:            -445.170343
Entropy (-ST):   -1.251197
Local:          +13.384188
--------------------------
Free energy:   -642.917176
Extrapolated:  -642.291578

Fermi level: -4.88696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75763    0.04784
  0   322     -4.71031    0.03244
  0   323     -4.70540    0.03110
  0   324     -4.68496    0.02603

  1   321     -4.99825    0.33452
  1   322     -4.98207    0.32060
  1   323     -4.95833    0.29832
  1   324     -4.90344    0.24049



Forces in eV/Ang:
  0 O    -0.00000    0.00789    0.76650
  1 Mo    0.00000   -0.01830   -3.05573
  2 Mo    0.00000   -0.00288    2.34804
  3 O     2.47433    0.00122   -0.42470
  4 O    -2.47433    0.00122   -0.42470
  5 O     0.00000   -0.01385    2.33665
  6 O    -0.00000    0.00236   -3.01472
  7 Mo    0.00000   -0.17014   -0.17956
  8 Mo   -0.00000    0.05267   -0.17574
  9 O     2.62541    0.02300   -0.24634
 10 O    -2.62541    0.02300   -0.24634
 11 O     0.00000   -0.02323    2.22197
 12 O    -0.00000    0.01563    0.01599
 13 Mo    0.00000   -0.06081   -0.04327
 14 Mo    0.00000    0.00523   -0.00572
 15 O     0.00481   -0.00215    0.00264
 16 O    -0.00481   -0.00215    0.00264
 17 O     0.00000   -0.14228    0.16263
 18 O     0.00000   -0.00132   -0.01383
 19 Mo    0.00000   -0.02161    0.03294
 20 Mo   -0.00000    0.45611   -0.08299
 21 O    -0.02957    0.05141    0.10423
 22 O     0.02957    0.05141    0.10423
 23 O     0.00000   -0.00196   -0.01018
 24 O     0.00000   -0.00127    0.76419
 25 Mo    0.00000   -0.01614   -3.09254
 26 Mo    0.00000   -0.00282    2.35948
 27 O     2.47816   -0.00049   -0.42604
 28 O    -2.47816   -0.00049   -0.42604
 29 O    -0.00000    0.01077    2.31970
 30 O     0.00000   -0.01700   -2.99450
 31 Mo   -0.00000    0.26061   -0.09589
 32 Mo    0.00000   -0.00729    0.02433
 33 O     2.61275   -0.03049   -0.26632
 34 O    -2.61275   -0.03049   -0.26632
 35 O    -0.00000    0.03676    2.21661
 36 O     0.00000   -0.00924    0.02806
 37 Mo    0.00000   -0.04813   -0.00743
 38 Mo    0.00000   -0.00795    0.00441
 39 O    -0.00993   -0.00336   -0.00141
 40 O     0.00993   -0.00336   -0.00141
 41 O    -0.00000    0.07048    0.09071
 42 O     0.00000   -0.00161   -0.00093
 43 Mo   -0.00000    0.00790   -0.01644
 44 Mo   -0.00000    0.82082   -0.25009
 45 O    -0.04986    0.07107    0.04874
 46 O     0.04986    0.07107    0.04874
 47 O     0.00000   -0.05676    0.03639
 48 O     0.00000   -0.00293    0.75634
 49 Mo   -0.00000    0.01796   -3.08037
 50 Mo   -0.00000    0.00397    2.34213
 51 O     2.47294    0.00045   -0.42770
 52 O    -2.47294    0.00045   -0.42770
 53 O    -0.00000    0.02131    2.33354
 54 O    -0.00000    0.00559   -2.99296
 55 Mo    0.00000   -0.03031    0.12021
 56 Mo    0.00000   -0.02295   -0.03327
 57 O     2.60180    0.02941   -0.27585
 58 O    -2.60180    0.02941   -0.27585
 59 O     0.00000   -0.06691    2.44665
 60 O     0.00000   -0.00467    0.00804
 61 Mo    0.00000   -0.00034    0.01336
 62 Mo    0.00000   -0.00680    0.00429
 63 O    -0.00070    0.00058   -0.00282
 64 O     0.00070    0.00058   -0.00282
 65 O    -0.00000    0.11357   -0.02268
 66 O    -0.00000    0.00806   -0.00909
 67 Mo   -0.00000    0.09822    0.04332
 68 Mo    0.00000   -0.21401    0.09569
 69 O     0.20433    0.13879   -0.27462
 70 O    -0.20433    0.13879   -0.27462
 71 O     0.00000   -0.05731   -0.07068
 72 O    -0.00000    0.03950   -0.07217
 73 N     0.00000   -0.33959   -0.19751
 74 O     0.00000   -0.52423   -0.00905
 75 N     0.00000   -0.73131    0.43282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.406162   27.057058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.060973   25.925627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.488733   24.632636    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.744766   24.828231    ( 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  15:29:30  -2.45   +inf  -642.268935    4      1      
iter:   2  15:31:50  -3.25  -3.01  -642.320249    4      1      
iter:   3  15:34:10  -3.72  -2.76  -642.276668    3      1      
iter:   4  15:36:31  -4.05  -2.89  -642.270593    3      1      
iter:   5  15:38:53  -3.95  -3.18  -642.259243    3      1      
iter:   6  15:41:15  -4.55  -3.56  -642.260276    2      1      
iter:   7  15:43:37  -4.68  -3.90  -642.259027    3      1      
iter:   8  15:45:58  -4.75  -3.92  -642.259711    3      1      
iter:   9  15:48:19  -5.13  -4.12  -642.259751    2      1      
iter:  10  15:50:39  -5.61  -4.06  -642.259296    3      1      
iter:  11  15:53:00  -5.94  -4.21  -642.259656    2      1      
iter:  12  15:55:21  -6.17  -4.42  -642.259276    2      1      
iter:  13  15:57:42  -6.28  -4.34  -642.259503    2      1      
iter:  14  16:00:02  -6.51  -4.64  -642.259407    2      1      
iter:  15  16:02:23  -6.76  -4.63  -642.259401    2      1      
iter:  16  16:04:43  -6.85  -4.53  -642.259652    2      1      
iter:  17  16:07:01  -7.28  -4.56  -642.259495    2      1      
iter:  18  16:09:09  -7.33  -4.92  -642.259642    2      1      
iter:  19  16:11:17  -7.30  -4.73  -642.259549    2      1      
iter:  20  16:13:25  -7.49  -4.95  -642.259555    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241691, -45.498240, -0.029503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.384637
Potential:     -429.251826
External:        +0.000000
XC:            -445.149522
Entropy (-ST):   -1.251306
Local:          +13.382809
--------------------------
Free energy:   -642.885208
Extrapolated:  -642.259555

Fermi level: -4.88641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75726    0.04791
  0   322     -4.71002    0.03251
  0   323     -4.70485    0.03110
  0   324     -4.68484    0.02613

  1   321     -4.99764    0.33447
  1   322     -4.98156    0.32063
  1   323     -4.95752    0.29807
  1   324     -4.90297    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00786    0.76585
  1 Mo    0.00000   -0.01827   -3.05684
  2 Mo    0.00000   -0.00288    2.34735
  3 O     2.47459    0.00122   -0.42498
  4 O    -2.47459    0.00122   -0.42498
  5 O     0.00000   -0.01386    2.33712
  6 O    -0.00000    0.00233   -3.01426
  7 Mo    0.00000   -0.17007   -0.17903
  8 Mo   -0.00000    0.05270   -0.17608
  9 O     2.62542    0.02304   -0.24614
 10 O    -2.62542    0.02304   -0.24614
 11 O     0.00000   -0.02319    2.22201
 12 O    -0.00000    0.01668    0.01755
 13 Mo    0.00000   -0.06343   -0.04584
 14 Mo    0.00000    0.00536   -0.00673
 15 O     0.00475   -0.00219    0.00257
 16 O    -0.00475   -0.00219    0.00257
 17 O     0.00000   -0.15005    0.17410
 18 O     0.00000   -0.00083   -0.01485
 19 Mo    0.00000   -0.02197    0.03700
 20 Mo   -0.00000    0.46636   -0.09989
 21 O    -0.03101    0.05422    0.11167
 22 O     0.03101    0.05422    0.11167
 23 O     0.00000   -0.00198   -0.00839
 24 O     0.00000   -0.00124    0.76351
 25 Mo    0.00000   -0.01609   -3.09358
 26 Mo    0.00000   -0.00284    2.35879
 27 O     2.47842   -0.00048   -0.42632
 28 O    -2.47842   -0.00048   -0.42632
 29 O    -0.00000    0.01076    2.32027
 30 O     0.00000   -0.01701   -2.99408
 31 Mo   -0.00000    0.26059   -0.09527
 32 Mo    0.00000   -0.00728    0.02351
 33 O     2.61281   -0.03045   -0.26610
 34 O    -2.61281   -0.03045   -0.26610
 35 O    -0.00000    0.03671    2.21678
 36 O     0.00000   -0.01002    0.03019
 37 Mo    0.00000   -0.04905   -0.01040
 38 Mo    0.00000   -0.00782    0.00352
 39 O    -0.01009   -0.00330   -0.00144
 40 O     0.01009   -0.00330   -0.00144
 41 O    -0.00000    0.07335    0.09779
 42 O     0.00000   -0.00192   -0.00085
 43 Mo   -0.00000    0.00825   -0.01233
 44 Mo   -0.00000    0.86069   -0.24286
 45 O    -0.05419    0.06876    0.05303
 46 O     0.05419    0.06876    0.05303
 47 O     0.00000   -0.05910    0.04023
 48 O     0.00000   -0.00293    0.75575
 49 Mo   -0.00000    0.01789   -3.08151
 50 Mo   -0.00000    0.00397    2.34144
 51 O     2.47320    0.00045   -0.42798
 52 O    -2.47320    0.00045   -0.42798
 53 O    -0.00000    0.02132    2.33384
 54 O    -0.00000    0.00562   -2.99258
 55 Mo    0.00000   -0.03038    0.12075
 56 Mo    0.00000   -0.02306   -0.03345
 57 O     2.60193    0.02938   -0.27562
 58 O    -2.60193    0.02938   -0.27562
 59 O     0.00000   -0.06685    2.44685
 60 O     0.00000   -0.00486    0.00901
 61 Mo   -0.00000    0.00064    0.01436
 62 Mo    0.00000   -0.00692    0.00390
 63 O    -0.00100    0.00057   -0.00309
 64 O     0.00100    0.00057   -0.00309
 65 O    -0.00000    0.11828   -0.02713
 66 O    -0.00000    0.00843   -0.01019
 67 Mo   -0.00000    0.10151    0.04712
 68 Mo    0.00000   -0.22155    0.10337
 69 O     0.21850    0.14812   -0.29019
 70 O    -0.21850    0.14812   -0.29019
 71 O     0.00000   -0.05878   -0.06961
 72 O    -0.00000    0.04215   -0.05931
 73 N     0.00000   -0.35607   -0.26917
 74 O     0.00000   -0.51081   -0.01239
 75 N     0.00000   -0.71621    0.50808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.424452   27.064373    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079268   25.933200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.504883   24.629654    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.768009   24.834271    ( 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  16:20:42  -2.46   +inf  -642.234841    4      1      
iter:   2  16:23:07  -3.32  -3.14  -642.244172    3      1      
iter:   3  16:25:30  -3.87  -3.04  -642.229630    3      1      
iter:   4  16:27:54  -3.84  -3.29  -642.279048    2      1      
iter:   5  16:30:18  -3.90  -2.80  -642.227365    3      1      
iter:   6  16:32:41  -4.65  -3.51  -642.228482    2      1      
iter:   7  16:35:05  -4.79  -3.90  -642.227192    2      1      
iter:   8  16:37:29  -4.81  -3.88  -642.227841    3      1      
iter:   9  16:39:52  -5.21  -4.07  -642.227947    2      1      
iter:  10  16:42:16  -5.58  -4.12  -642.227710    3      1      
iter:  11  16:44:39  -5.76  -4.46  -642.227922    2      1      
iter:  12  16:47:03  -6.11  -4.42  -642.227325    2      1      
iter:  13  16:49:25  -6.39  -4.17  -642.227738    2      1      
iter:  14  16:51:48  -6.59  -4.66  -642.227712    2      1      
iter:  15  16:54:11  -6.80  -4.71  -642.227629    2      1      
iter:  16  16:56:34  -6.95  -4.50  -642.227743    2      1      
iter:  17  16:58:59  -7.16  -4.91  -642.227752    2      1      
iter:  18  17:01:07  -7.24  -5.01  -642.227849    2      1      
iter:  19  17:03:14  -7.77  -4.87  -642.227636    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241707, -45.497002, -0.028921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.393174
Potential:     -429.231462
External:        +0.000000
XC:            -445.145356
Entropy (-ST):   -1.251660
Local:          +13.381838
--------------------------
Free energy:   -642.853466
Extrapolated:  -642.227636

Fermi level: -4.88507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75649    0.04812
  0   322     -4.70876    0.03253
  0   323     -4.70357    0.03112
  0   324     -4.68389    0.02621

  1   321     -4.99608    0.33429
  1   322     -4.98037    0.32076
  1   323     -4.95561    0.29750
  1   324     -4.90209    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.76566
  1 Mo    0.00000   -0.01823   -3.05521
  2 Mo    0.00000   -0.00288    2.34977
  3 O     2.47601    0.00123   -0.42423
  4 O    -2.47601    0.00123   -0.42423
  5 O     0.00000   -0.01388    2.33843
  6 O    -0.00000    0.00230   -3.01283
  7 Mo    0.00000   -0.17001   -0.17815
  8 Mo   -0.00000    0.05269   -0.17617
  9 O     2.62530    0.02310   -0.24582
 10 O    -2.62530    0.02310   -0.24582
 11 O     0.00000   -0.02319    2.22152
 12 O    -0.00000    0.01773    0.01878
 13 Mo    0.00000   -0.06574   -0.04703
 14 Mo    0.00000    0.00532   -0.00666
 15 O     0.00432   -0.00216    0.00262
 16 O    -0.00432   -0.00216    0.00262
 17 O     0.00000   -0.15678    0.18848
 18 O     0.00000   -0.00070   -0.01532
 19 Mo    0.00000   -0.02220    0.03481
 20 Mo   -0.00000    0.47464   -0.12737
 21 O    -0.03121    0.05690    0.11439
 22 O     0.03121    0.05690    0.11439
 23 O     0.00000   -0.00124   -0.00967
 24 O     0.00000   -0.00122    0.76329
 25 Mo    0.00000   -0.01603   -3.09187
 26 Mo    0.00000   -0.00284    2.36123
 27 O     2.47984   -0.00048   -0.42557
 28 O    -2.47984   -0.00048   -0.42557
 29 O    -0.00000    0.01073    2.32158
 30 O     0.00000   -0.01707   -2.99260
 31 Mo   -0.00000    0.26058   -0.09425
 32 Mo    0.00000   -0.00727    0.02300
 33 O     2.61276   -0.03045   -0.26576
 34 O    -2.61276   -0.03045   -0.26576
 35 O    -0.00000    0.03662    2.21631
 36 O     0.00000   -0.01062    0.03186
 37 Mo    0.00000   -0.05004   -0.01252
 38 Mo    0.00000   -0.00791    0.00382
 39 O    -0.01065   -0.00340   -0.00161
 40 O     0.01065   -0.00340   -0.00161
 41 O    -0.00000    0.07574    0.10478
 42 O     0.00000   -0.00263   -0.00102
 43 Mo   -0.00000    0.00813   -0.01309
 44 Mo   -0.00000    0.90014   -0.23733
 45 O    -0.06003    0.06616    0.05588
 46 O     0.06003    0.06616    0.05588
 47 O     0.00000   -0.06077    0.04086
 48 O     0.00000   -0.00292    0.75560
 49 Mo   -0.00000    0.01781   -3.07992
 50 Mo   -0.00000    0.00397    2.34386
 51 O     2.47461    0.00044   -0.42722
 52 O    -2.47461    0.00044   -0.42722
 53 O    -0.00000    0.02134    2.33495
 54 O    -0.00000    0.00569   -2.99116
 55 Mo    0.00000   -0.03045    0.12159
 56 Mo    0.00000   -0.02316   -0.03344
 57 O     2.60198    0.02938   -0.27527
 58 O    -2.60198    0.02938   -0.27527
 59 O     0.00000   -0.06678    2.44637
 60 O     0.00000   -0.00517    0.00972
 61 Mo   -0.00000    0.00173    0.01617
 62 Mo    0.00000   -0.00655    0.00477
 63 O    -0.00150    0.00067   -0.00363
 64 O     0.00150    0.00067   -0.00363
 65 O    -0.00000    0.12323   -0.03005
 66 O    -0.00000    0.00929   -0.01113
 67 Mo   -0.00000    0.10570    0.04649
 68 Mo    0.00000   -0.23051    0.10259
 69 O     0.23269    0.15717   -0.30737
 70 O    -0.23269    0.15717   -0.30737
 71 O     0.00000   -0.06111   -0.07203
 72 O    -0.00000    0.04593   -0.02396
 73 N     0.00000   -0.32674   -0.27005
 74 O     0.00000   -0.61796   -0.00824
 75 N     0.00000   -0.73253    0.54316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.443109   27.071903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.096602   25.942244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.516033   24.626643    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.791057   24.841562    ( 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  17:09:34  -2.49   +inf  -642.253989    3      1      
iter:   2  17:11:55  -2.94  -2.80  -643.077208    3      1      
iter:   3  17:14:15  -3.34  -2.11  -642.204831    3      1      
iter:   4  17:16:34  -3.74  -3.42  -642.205286    3      1      
iter:   5  17:18:53  -4.03  -3.30  -642.199537    3      1      
iter:   6  17:21:13  -4.31  -3.51  -642.199563    2      1      
iter:   7  17:23:34  -4.84  -3.95  -642.199125    2      1      
iter:   8  17:25:56  -4.97  -4.02  -642.199432    2      1      
iter:   9  17:28:17  -5.05  -4.14  -642.198495    2      1      
iter:  10  17:30:38  -5.50  -3.99  -642.199161    3      1      
iter:  11  17:32:58  -5.74  -4.23  -642.199697    2      1      
iter:  12  17:35:18  -6.01  -4.00  -642.199002    3      1      
iter:  13  17:37:38  -6.26  -4.51  -642.199041    2      1      
iter:  14  17:39:58  -6.43  -4.63  -642.199022    2      1      
iter:  15  17:42:18  -6.69  -4.72  -642.199150    2      1      
iter:  16  17:44:38  -6.88  -4.72  -642.198942    2      1      
iter:  17  17:46:56  -7.25  -4.63  -642.198892    2      1      
iter:  18  17:49:04  -7.12  -4.55  -642.199210    2      1      
iter:  19  17:51:11  -7.42  -4.62  -642.199045    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241713, -45.495753, -0.025121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.581021
Potential:     -429.357761
External:        +0.000000
XC:            -445.176357
Entropy (-ST):   -1.251406
Local:          +13.379755
--------------------------
Free energy:   -642.824747
Extrapolated:  -642.199045

Fermi level: -4.88183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75278    0.04795
  0   322     -4.70600    0.03267
  0   323     -4.70028    0.03111
  0   324     -4.68097    0.02629

  1   321     -4.99299    0.33442
  1   322     -4.97700    0.32065
  1   323     -4.95256    0.29770
  1   324     -4.89838    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00777    0.76604
  1 Mo    0.00000   -0.01827   -3.05604
  2 Mo    0.00000   -0.00292    2.34829
  3 O     2.47487    0.00121   -0.42465
  4 O    -2.47487    0.00121   -0.42465
  5 O     0.00000   -0.01391    2.33809
  6 O    -0.00000    0.00226   -3.01387
  7 Mo    0.00000   -0.17000   -0.17835
  8 Mo   -0.00000    0.05272   -0.17738
  9 O     2.62552    0.02312   -0.24565
 10 O    -2.62552    0.02312   -0.24565
 11 O     0.00000   -0.02311    2.22201
 12 O    -0.00000    0.01851    0.02002
 13 Mo    0.00000   -0.06822   -0.04782
 14 Mo    0.00000    0.00543   -0.00631
 15 O     0.00452   -0.00207    0.00334
 16 O    -0.00452   -0.00207    0.00334
 17 O     0.00000   -0.16309    0.20342
 18 O     0.00000   -0.00068   -0.01506
 19 Mo    0.00000   -0.02236    0.03394
 20 Mo   -0.00000    0.48071   -0.15349
 21 O    -0.03170    0.05993    0.11849
 22 O     0.03170    0.05993    0.11849
 23 O     0.00000   -0.00052   -0.00967
 24 O     0.00000   -0.00118    0.76360
 25 Mo    0.00000   -0.01596   -3.09263
 26 Mo    0.00000   -0.00283    2.35976
 27 O     2.47873   -0.00048   -0.42599
 28 O    -2.47873   -0.00048   -0.42599
 29 O    -0.00000    0.01073    2.32134
 30 O     0.00000   -0.01695   -2.99371
 31 Mo   -0.00000    0.26056   -0.09435
 32 Mo    0.00000   -0.00727    0.02141
 33 O     2.61305   -0.03042   -0.26557
 34 O    -2.61305   -0.03042   -0.26557
 35 O    -0.00000    0.03663    2.21707
 36 O     0.00000   -0.01126    0.03366
 37 Mo    0.00000   -0.04949   -0.01429
 38 Mo    0.00000   -0.00781    0.00336
 39 O    -0.01053   -0.00335   -0.00085
 40 O     0.01053   -0.00335   -0.00085
 41 O    -0.00000    0.07741    0.10998
 42 O     0.00000   -0.00321   -0.00001
 43 Mo   -0.00000    0.00764   -0.01236
 44 Mo   -0.00000    0.92039   -0.26813
 45 O    -0.06492    0.06185    0.05877
 46 O     0.06492    0.06185    0.05877
 47 O     0.00000   -0.06329    0.04272
 48 O     0.00000   -0.00292    0.75602
 49 Mo   -0.00000    0.01778   -3.08075
 50 Mo   -0.00000    0.00398    2.34240
 51 O     2.47347    0.00047   -0.42764
 52 O    -2.47347    0.00047   -0.42764
 53 O    -0.00000    0.02136    2.33444
 54 O    -0.00000    0.00560   -2.99227
 55 Mo    0.00000   -0.03046    0.12148
 56 Mo    0.00000   -0.02323   -0.03451
 57 O     2.60230    0.02937   -0.27508
 58 O    -2.60230    0.02937   -0.27508
 59 O     0.00000   -0.06676    2.44688
 60 O     0.00000   -0.00529    0.01065
 61 Mo   -0.00000    0.00266    0.01759
 62 Mo    0.00000   -0.00666    0.00524
 63 O    -0.00135    0.00048   -0.00304
 64 O     0.00135    0.00048   -0.00304
 65 O    -0.00000    0.12686   -0.03230
 66 O    -0.00000    0.00997   -0.01108
 67 Mo   -0.00000    0.10942    0.04462
 68 Mo    0.00000   -0.23497    0.10355
 69 O     0.24394    0.16430   -0.31968
 70 O    -0.24394    0.16430   -0.31968
 71 O     0.00000   -0.06195   -0.07251
 72 O    -0.00000    0.08357    0.06470
 73 N     0.00000   -0.31037   -0.40807
 74 O     0.00000   -0.61446    0.02411
 75 N     0.00000   -0.80210    0.58916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.470726   27.077505    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.113544   25.950701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.521186   24.624908    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.803604   24.851649    ( 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  18:01:02  -2.46   +inf  -642.190654    4      1      
iter:   2  18:03:25  -3.31  -3.32  -642.191114    3      1      
iter:   3  18:05:49  -3.72  -3.25  -642.212931    3      1      
iter:   4  18:08:12  -3.92  -2.93  -642.191077    3      1      
iter:   5  18:10:36  -3.88  -2.96  -642.183497    3      1      
iter:   6  18:13:00  -4.67  -3.80  -642.183993    3      1      
iter:   7  18:15:23  -4.71  -3.97  -642.182843    3      1      
iter:   8  18:17:46  -4.76  -4.01  -642.183423    3      1      
iter:   9  18:20:10  -5.15  -4.22  -642.183420    2      1      
iter:  10  18:22:33  -5.58  -4.28  -642.182872    3      1      
iter:  11  18:24:56  -5.86  -4.00  -642.183555    2      1      
iter:  12  18:27:19  -6.18  -4.34  -642.183192    2      1      
iter:  13  18:29:43  -6.35  -4.52  -642.183313    2      1      
iter:  14  18:32:07  -6.61  -4.62  -642.183268    2      1      
iter:  15  18:34:30  -6.83  -4.81  -642.183178    2      1      
iter:  16  18:36:54  -6.97  -4.76  -642.183372    2      1      
iter:  17  18:39:17  -7.26  -4.68  -642.183178    2      1      
iter:  18  18:41:40  -7.35  -4.78  -642.183289    2      1      
iter:  19  18:44:04  -7.41  -4.85  -642.183268    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241734, -45.493965, -0.025498) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.621853
Potential:     -429.383875
External:        +0.000000
XC:            -445.173993
Entropy (-ST):   -1.251287
Local:          +13.378390
--------------------------
Free energy:   -642.808912
Extrapolated:  -642.183268

Fermi level: -4.88233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75331    0.04796
  0   322     -4.70671    0.03272
  0   323     -4.70079    0.03111
  0   324     -4.68159    0.02632

  1   321     -4.99347    0.33439
  1   322     -4.97748    0.32063
  1   323     -4.95305    0.29768
  1   324     -4.89892    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00779    0.76588
  1 Mo    0.00000   -0.01829   -3.05651
  2 Mo    0.00000   -0.00290    2.34822
  3 O     2.47494    0.00123   -0.42462
  4 O    -2.47494    0.00123   -0.42462
  5 O     0.00000   -0.01388    2.33831
  6 O    -0.00000    0.00227   -3.01387
  7 Mo    0.00000   -0.17002   -0.17904
  8 Mo   -0.00000    0.05274   -0.17805
  9 O     2.62537    0.02314   -0.24583
 10 O    -2.62537    0.02314   -0.24583
 11 O     0.00000   -0.02309    2.22158
 12 O    -0.00000    0.01882    0.02015
 13 Mo    0.00000   -0.06997   -0.04878
 14 Mo    0.00000    0.00539   -0.00706
 15 O     0.00464   -0.00189    0.00305
 16 O    -0.00464   -0.00189    0.00305
 17 O     0.00000   -0.16428    0.21642
 18 O     0.00000   -0.00062   -0.01626
 19 Mo    0.00000   -0.02223    0.03664
 20 Mo   -0.00000    0.47648   -0.16912
 21 O    -0.03376    0.06247    0.12339
 22 O     0.03376    0.06247    0.12339
 23 O     0.00000   -0.00074   -0.00962
 24 O     0.00000   -0.00120    0.76337
 25 Mo    0.00000   -0.01586   -3.09310
 26 Mo    0.00000   -0.00286    2.35972
 27 O     2.47876   -0.00048   -0.42597
 28 O    -2.47876   -0.00048   -0.42597
 29 O    -0.00000    0.01066    2.32158
 30 O     0.00000   -0.01698   -2.99371
 31 Mo   -0.00000    0.26059   -0.09510
 32 Mo    0.00000   -0.00728    0.02059
 33 O     2.61297   -0.03042   -0.26579
 34 O    -2.61297   -0.03042   -0.26579
 35 O    -0.00000    0.03661    2.21650
 36 O     0.00000   -0.01180    0.03421
 37 Mo    0.00000   -0.04802   -0.01678
 38 Mo    0.00000   -0.00767    0.00264
 39 O    -0.01046   -0.00354   -0.00098
 40 O     0.01046   -0.00354   -0.00098
 41 O    -0.00000    0.07795    0.11141
 42 O     0.00000   -0.00329   -0.00002
 43 Mo   -0.00000    0.00743   -0.01031
 44 Mo   -0.00000    0.92690   -0.29258
 45 O    -0.06937    0.05720    0.06318
 46 O     0.06937    0.05720    0.06318
 47 O     0.00000   -0.06399    0.04440
 48 O     0.00000   -0.00293    0.75581
 49 Mo   -0.00000    0.01771   -3.08123
 50 Mo   -0.00000    0.00398    2.34239
 51 O     2.47354    0.00044   -0.42762
 52 O    -2.47354    0.00044   -0.42762
 53 O    -0.00000    0.02137    2.33464
 54 O    -0.00000    0.00561   -2.99227
 55 Mo    0.00000   -0.03048    0.12074
 56 Mo    0.00000   -0.02322   -0.03533
 57 O     2.60226    0.02936   -0.27527
 58 O    -2.60226    0.02936   -0.27527
 59 O     0.00000   -0.06675    2.44643
 60 O     0.00000   -0.00498    0.01100
 61 Mo   -0.00000    0.00323    0.01770
 62 Mo    0.00000   -0.00670    0.00479
 63 O    -0.00123    0.00045   -0.00337
 64 O     0.00123    0.00045   -0.00337
 65 O    -0.00000    0.12777   -0.03509
 66 O    -0.00000    0.01010   -0.01133
 67 Mo   -0.00000    0.11108    0.04600
 68 Mo    0.00000   -0.23609    0.10648
 69 O     0.24951    0.16803   -0.32584
 70 O    -0.24951    0.16803   -0.32584
 71 O     0.00000   -0.06271   -0.07197
 72 O    -0.00000    0.05850    0.06567
 73 N     0.00000   -0.35517   -0.33187
 74 O     0.00000   -0.60238    0.05435
 75 N     0.00000   -0.82212    0.51654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.501250   27.083776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.130403   25.959176    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.520251   24.624524    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.813895   24.861878    ( 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  18:57:00  -2.42   +inf  -642.191555    4      1      
iter:   2  18:59:25  -3.23  -3.15  -642.220729    3      1      
iter:   3  19:01:49  -3.61  -2.72  -642.214795    3      1      
iter:   4  19:04:14  -3.81  -2.88  -642.180447    3      1      
iter:   5  19:06:37  -3.79  -3.21  -642.174605    3      1      
iter:   6  19:09:02  -4.52  -3.64  -642.175419    2      1      
iter:   7  19:11:27  -4.67  -3.92  -642.174032    3      1      
iter:   8  19:13:50  -4.73  -3.86  -642.174906    3      1      
iter:   9  19:16:15  -5.01  -4.02  -642.174129    3      1      
iter:  10  19:18:39  -5.30  -4.11  -642.174537    3      1      
iter:  11  19:21:03  -5.69  -4.38  -642.174372    3      1      
iter:  12  19:23:28  -5.99  -4.29  -642.174368    2      1      
iter:  13  19:25:52  -6.21  -4.32  -642.174515    2      1      
iter:  14  19:28:16  -6.46  -4.65  -642.174335    2      1      
iter:  15  19:30:39  -6.69  -4.60  -642.174645    2      1      
iter:  16  19:33:04  -6.80  -4.60  -642.174412    2      1      
iter:  17  19:35:28  -7.12  -4.84  -642.174525    2      1      
iter:  18  19:37:52  -7.35  -4.86  -642.174438    2      1      
iter:  19  19:40:16  -7.56  -4.78  -642.174455    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241727, -45.489933, -0.029625) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.447458
Potential:     -429.250790
External:        +0.000000
XC:            -445.119513
Entropy (-ST):   -1.251215
Local:          +13.373997
--------------------------
Free energy:   -642.800062
Extrapolated:  -642.174455

Fermi level: -4.88616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75724    0.04800
  0   322     -4.71053    0.03272
  0   323     -4.70465    0.03112
  0   324     -4.68533    0.02630

  1   321     -4.99729    0.33439
  1   322     -4.98136    0.32067
  1   323     -4.95681    0.29761
  1   324     -4.90283    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00778    0.76624
  1 Mo    0.00000   -0.01838   -3.05662
  2 Mo    0.00000   -0.00290    2.34859
  3 O     2.47513    0.00123   -0.42454
  4 O    -2.47513    0.00123   -0.42454
  5 O     0.00000   -0.01390    2.33843
  6 O    -0.00000    0.00227   -3.01383
  7 Mo    0.00000   -0.17002   -0.17858
  8 Mo   -0.00000    0.05276   -0.17793
  9 O     2.62541    0.02313   -0.24584
 10 O    -2.62541    0.02313   -0.24584
 11 O     0.00000   -0.02310    2.22165
 12 O    -0.00000    0.01882    0.02018
 13 Mo    0.00000   -0.07154   -0.04843
 14 Mo    0.00000    0.00535   -0.00704
 15 O     0.00463   -0.00178    0.00317
 16 O    -0.00463   -0.00178    0.00317
 17 O     0.00000   -0.16456    0.22900
 18 O     0.00000   -0.00069   -0.01682
 19 Mo    0.00000   -0.02146    0.03731
 20 Mo   -0.00000    0.47421   -0.18578
 21 O    -0.03571    0.06444    0.12540
 22 O     0.03571    0.06444    0.12540
 23 O     0.00000   -0.00020   -0.01257
 24 O     0.00000   -0.00120    0.76365
 25 Mo    0.00000   -0.01570   -3.09318
 26 Mo    0.00000   -0.00285    2.36011
 27 O     2.47896   -0.00047   -0.42590
 28 O    -2.47896   -0.00047   -0.42590
 29 O    -0.00000    0.01061    2.32170
 30 O     0.00000   -0.01700   -2.99368
 31 Mo   -0.00000    0.26059   -0.09464
 32 Mo    0.00000   -0.00735    0.02044
 33 O     2.61309   -0.03042   -0.26581
 34 O    -2.61309   -0.03042   -0.26581
 35 O    -0.00000    0.03660    2.21651
 36 O     0.00000   -0.01221    0.03447
 37 Mo    0.00000   -0.04511   -0.01774
 38 Mo    0.00000   -0.00759    0.00279
 39 O    -0.01051   -0.00371   -0.00089
 40 O     0.01051   -0.00371   -0.00089
 41 O    -0.00000    0.07727    0.10973
 42 O     0.00000   -0.00350   -0.00001
 43 Mo   -0.00000    0.00668   -0.00911
 44 Mo   -0.00000    0.92369   -0.31377
 45 O    -0.07300    0.05321    0.06589
 46 O     0.07300    0.05321    0.06589
 47 O     0.00000   -0.06371    0.04350
 48 O     0.00000   -0.00292    0.75610
 49 Mo   -0.00000    0.01767   -3.08131
 50 Mo   -0.00000    0.00398    2.34275
 51 O     2.47374    0.00044   -0.42754
 52 O    -2.47374    0.00044   -0.42754
 53 O    -0.00000    0.02141    2.33475
 54 O    -0.00000    0.00561   -2.99224
 55 Mo    0.00000   -0.03046    0.12123
 56 Mo    0.00000   -0.02314   -0.03554
 57 O     2.60237    0.02937   -0.27526
 58 O    -2.60237    0.02937   -0.27526
 59 O     0.00000   -0.06673    2.44651
 60 O     0.00000   -0.00464    0.01146
 61 Mo   -0.00000    0.00321    0.01789
 62 Mo    0.00000   -0.00667    0.00474
 63 O    -0.00135    0.00047   -0.00352
 64 O     0.00135    0.00047   -0.00352
 65 O    -0.00000    0.12750   -0.03549
 66 O    -0.00000    0.01034   -0.01120
 67 Mo   -0.00000    0.11178    0.04703
 68 Mo    0.00000   -0.23470    0.10527
 69 O     0.24901    0.16818   -0.32551
 70 O    -0.24901    0.16818   -0.32551
 71 O     0.00000   -0.06365   -0.07364
 72 O    -0.00000    0.00276   -0.09594
 73 N     0.00000   -0.24750   -0.17191
 74 O     0.00000   -0.58827    0.06885
 75 N     0.00000   -0.80794    0.62842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.532005   27.088724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.147133   25.968627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.518314   24.624107    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.822684   24.874128    ( 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  19:55:19  -2.42   +inf  -642.178816    3      1      
iter:   2  19:57:41  -3.24  -3.29  -642.200311    3      1      
iter:   3  20:00:03  -3.66  -2.77  -642.185075    3      1      
iter:   4  20:02:24  -3.62  -3.11  -642.175837    3      1      
iter:   5  20:04:43  -3.80  -3.21  -642.168185    3      1      
iter:   6  20:07:03  -4.72  -3.78  -642.168414    3      1      
iter:   7  20:09:23  -4.69  -4.02  -642.167513    3      1      
iter:   8  20:11:44  -4.73  -4.09  -642.170621    3      1      
iter:   9  20:14:06  -5.07  -3.60  -642.167313    3      1      
iter:  10  20:16:27  -5.61  -4.00  -642.167571    2      1      
iter:  11  20:18:49  -5.71  -4.31  -642.167931    3      1      
iter:  12  20:21:09  -6.04  -4.41  -642.167979    2      1      
iter:  13  20:23:29  -6.39  -4.35  -642.167690    2      1      
iter:  14  20:25:50  -6.42  -4.55  -642.168225    2      1      
iter:  15  20:28:10  -6.74  -4.32  -642.167741    2      1      
iter:  16  20:30:31  -6.97  -4.78  -642.167742    2      1      
iter:  17  20:32:49  -7.08  -4.84  -642.167849    2      1      
iter:  18  20:34:57  -7.23  -5.12  -642.167812    2      1      
iter:  19  20:37:05  -7.53  -5.12  -642.167771    2      1      

Converged after 19 iterations.

Dipole moment: (-59.241701, -45.486043, -0.031558) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.557565
Potential:     -429.337552
External:        +0.000000
XC:            -445.132284
Entropy (-ST):   -1.251131
Local:          +13.370066
--------------------------
Free energy:   -642.793336
Extrapolated:  -642.167771

Fermi level: -4.88783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75906    0.04806
  0   322     -4.71199    0.03266
  0   323     -4.70638    0.03113
  0   324     -4.68687    0.02627

  1   321     -4.99901    0.33443
  1   322     -4.98317    0.32080
  1   323     -4.95835    0.29749
  1   324     -4.90460    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00778    0.76624
  1 Mo    0.00000   -0.01849   -3.05684
  2 Mo    0.00000   -0.00292    2.34846
  3 O     2.47531    0.00123   -0.42463
  4 O    -2.47531    0.00123   -0.42463
  5 O     0.00000   -0.01393    2.33869
  6 O    -0.00000    0.00228   -3.01416
  7 Mo    0.00000   -0.17005   -0.17837
  8 Mo   -0.00000    0.05280   -0.17791
  9 O     2.62577    0.02310   -0.24571
 10 O    -2.62577    0.02310   -0.24571
 11 O     0.00000   -0.02313    2.22220
 12 O    -0.00000    0.01878    0.02059
 13 Mo    0.00000   -0.07332   -0.04734
 14 Mo    0.00000    0.00530   -0.00626
 15 O     0.00456   -0.00165    0.00397
 16 O    -0.00456   -0.00165    0.00397
 17 O     0.00000   -0.16370    0.24187
 18 O     0.00000   -0.00075   -0.01693
 19 Mo    0.00000   -0.02034    0.03904
 20 Mo   -0.00000    0.46993   -0.20223
 21 O    -0.03836    0.06660    0.12876
 22 O     0.03836    0.06660    0.12876
 23 O     0.00000    0.00060   -0.01559
 24 O     0.00000   -0.00120    0.76354
 25 Mo    0.00000   -0.01555   -3.09341
 26 Mo    0.00000   -0.00284    2.36001
 27 O     2.47913   -0.00047   -0.42599
 28 O    -2.47913   -0.00047   -0.42599
 29 O    -0.00000    0.01056    2.32193
 30 O     0.00000   -0.01705   -2.99401
 31 Mo   -0.00000    0.26060   -0.09443
 32 Mo    0.00000   -0.00742    0.02033
 33 O     2.61354   -0.03041   -0.26574
 34 O    -2.61354   -0.03041   -0.26574
 35 O    -0.00000    0.03659    2.21700
 36 O     0.00000   -0.01262    0.03495
 37 Mo    0.00000   -0.04163   -0.01817
 38 Mo    0.00000   -0.00745    0.00375
 39 O    -0.01058   -0.00398   -0.00011
 40 O     0.01058   -0.00398   -0.00011
 41 O    -0.00000    0.07640    0.10828
 42 O     0.00000   -0.00375    0.00043
 43 Mo   -0.00000    0.00567   -0.00691
 44 Mo   -0.00000    0.91182   -0.34537
 45 O    -0.07774    0.04823    0.07039
 46 O     0.07774    0.04823    0.07039
 47 O     0.00000   -0.06352    0.04358
 48 O     0.00000   -0.00291    0.75601
 49 Mo   -0.00000    0.01764   -3.08151
 50 Mo   -0.00000    0.00399    2.34263
 51 O     2.47392    0.00043   -0.42763
 52 O    -2.47392    0.00043   -0.42763
 53 O    -0.00000    0.02146    2.33502
 54 O    -0.00000    0.00562   -2.99256
 55 Mo    0.00000   -0.03044    0.12149
 56 Mo    0.00000   -0.02304   -0.03590
 57 O     2.60277    0.02938   -0.27516
 58 O    -2.60277    0.02938   -0.27516
 59 O     0.00000   -0.06671    2.44708
 60 O     0.00000   -0.00424    0.01242
 61 Mo   -0.00000    0.00318    0.01903
 62 Mo    0.00000   -0.00668    0.00546
 63 O    -0.00152    0.00054   -0.00307
 64 O     0.00152    0.00054   -0.00307
 65 O    -0.00000    0.12656   -0.03565
 66 O    -0.00000    0.01052   -0.01069
 67 Mo   -0.00000    0.11252    0.04753
 68 Mo    0.00000   -0.23248    0.10435
 69 O     0.24773    0.16795   -0.32376
 70 O    -0.24773    0.16795   -0.32376
 71 O     0.00000   -0.06455   -0.07470
 72 O     0.00000   -0.04785   -0.11566
 73 N     0.00000   -0.19140   -0.08697
 74 O     0.00000   -0.56185    0.09474
 75 N     0.00000   -0.86678    0.50878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.568116   27.092577    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.167068   25.977536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.509090   24.625330    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.824997   24.888852    ( 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  20:51:13  -2.28   +inf  -642.217525    4      1      
iter:   2  20:53:35  -2.88  -2.82  -642.805624    3      1      
iter:   3  20:55:58  -3.30  -2.18  -642.184757    3      1      
iter:   4  20:58:20  -3.56  -3.11  -642.178552    3      1      
iter:   5  21:00:41  -3.67  -3.31  -642.171352    3      1      
iter:   6  21:03:03  -4.17  -3.81  -642.171993    3      1      
iter:   7  21:05:24  -4.49  -3.86  -642.170772    2      1      
iter:   8  21:07:43  -4.59  -3.84  -642.172718    3      1      
iter:   9  21:10:03  -4.91  -3.77  -642.170660    3      1      
iter:  10  21:12:22  -5.24  -3.85  -642.171551    2      1      
iter:  11  21:14:42  -5.51  -4.08  -642.171214    3      1      
iter:  12  21:17:02  -5.76  -4.38  -642.171209    2      1      
iter:  13  21:19:23  -6.08  -4.49  -642.171208    2      1      
iter:  14  21:21:45  -6.24  -4.58  -642.171039    2      1      
iter:  15  21:24:06  -6.66  -4.51  -642.171605    2      1      
iter:  16  21:26:27  -6.79  -4.31  -642.171120    2      1      
iter:  17  21:28:47  -6.88  -4.65  -642.171231    2      1      
iter:  18  21:31:05  -7.11  -4.84  -642.171207    2      1      
iter:  19  21:33:13  -7.17  -4.91  -642.171247    1      1      
iter:  20  21:35:20  -7.31  -4.85  -642.171252    2      1      
iter:  21  21:37:27  -7.53  -4.95  -642.171005    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241706, -45.481236, -0.034087) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.563782
Potential:     -429.348063
External:        +0.000000
XC:            -445.126322
Entropy (-ST):   -1.251202
Local:          +13.365198
--------------------------
Free energy:   -642.796606
Extrapolated:  -642.171005

Fermi level: -4.88985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76156    0.04824
  0   322     -4.71374    0.03259
  0   323     -4.70852    0.03116
  0   324     -4.68864    0.02621

  1   321     -5.00081    0.33425
  1   322     -4.98522    0.32083
  1   323     -4.96010    0.29722
  1   324     -4.90705    0.24129



Forces in eV/Ang:
  0 O    -0.00000    0.00777    0.76575
  1 Mo    0.00000   -0.01865   -3.05564
  2 Mo    0.00000   -0.00292    2.35015
  3 O     2.47663    0.00121   -0.42396
  4 O    -2.47663    0.00121   -0.42396
  5 O     0.00000   -0.01395    2.33980
  6 O    -0.00000    0.00230   -3.01239
  7 Mo    0.00000   -0.17006   -0.17718
  8 Mo   -0.00000    0.05284   -0.17637
  9 O     2.62532    0.02306   -0.24534
 10 O    -2.62532    0.02306   -0.24534
 11 O     0.00000   -0.02319    2.22208
 12 O    -0.00000    0.01840    0.02010
 13 Mo    0.00000   -0.07475   -0.04737
 14 Mo    0.00000    0.00526   -0.00761
 15 O     0.00419   -0.00145    0.00377
 16 O    -0.00419   -0.00145    0.00377
 17 O     0.00000   -0.16053    0.25353
 18 O     0.00000   -0.00096   -0.01838
 19 Mo    0.00000   -0.01924    0.04296
 20 Mo   -0.00000    0.46168   -0.21191
 21 O    -0.04148    0.06871    0.13309
 22 O     0.04148    0.06871    0.13309
 23 O     0.00000    0.00052   -0.01711
 24 O     0.00000   -0.00122    0.76294
 25 Mo    0.00000   -0.01531   -3.09219
 26 Mo    0.00000   -0.00281    2.36171
 27 O     2.48044   -0.00046   -0.42532
 28 O    -2.48044   -0.00046   -0.42532
 29 O    -0.00000    0.01047    2.32289
 30 O     0.00000   -0.01716   -2.99218
 31 Mo   -0.00000    0.26062   -0.09325
 32 Mo    0.00000   -0.00755    0.02149
 33 O     2.61318   -0.03045   -0.26533
 34 O    -2.61318   -0.03045   -0.26533
 35 O    -0.00000    0.03659    2.21657
 36 O     0.00000   -0.01305    0.03465
 37 Mo    0.00000   -0.03689   -0.01982
 38 Mo    0.00000   -0.00729    0.00297
 39 O    -0.01097   -0.00434   -0.00039
 40 O     0.01097   -0.00434   -0.00039
 41 O    -0.00000    0.07419    0.10221
 42 O     0.00000   -0.00370    0.00034
 43 Mo   -0.00000    0.00452   -0.00439
 44 Mo   -0.00000    0.89254   -0.37199
 45 O    -0.08208    0.04291    0.07543
 46 O     0.08208    0.04291    0.07543
 47 O     0.00000   -0.06281    0.04431
 48 O     0.00000   -0.00288    0.75538
 49 Mo   -0.00000    0.01759   -3.08025
 50 Mo   -0.00000    0.00398    2.34429
 51 O     2.47523    0.00043   -0.42696
 52 O    -2.47523    0.00043   -0.42696
 53 O    -0.00000    0.02152    2.33617
 54 O    -0.00000    0.00568   -2.99076
 55 Mo    0.00000   -0.03044    0.12276
 56 Mo    0.00000   -0.02288   -0.03505
 57 O     2.60236    0.02943   -0.27474
 58 O    -2.60236    0.02943   -0.27474
 59 O     0.00000   -0.06673    2.44685
 60 O     0.00000   -0.00360    0.01281
 61 Mo   -0.00000    0.00272    0.01751
 62 Mo    0.00000   -0.00668    0.00415
 63 O    -0.00200    0.00063   -0.00372
 64 O     0.00200    0.00063   -0.00372
 65 O    -0.00000    0.12364   -0.03675
 66 O    -0.00000    0.01045   -0.01035
 67 Mo   -0.00000    0.11173    0.04955
 68 Mo    0.00000   -0.22630    0.10615
 69 O     0.23973    0.16349   -0.31367
 70 O    -0.23973    0.16349   -0.31367
 71 O     0.00000   -0.06415   -0.07330
 72 O     0.00000   -0.05165   -0.15529
 73 N     0.00000   -0.22476   -0.11873
 74 O     0.00000   -0.52587    0.10700
 75 N     0.00000   -0.87094    0.51401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.608083   27.094195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.187114   25.984056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.494199   24.628269    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.821079   24.903742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:11  -2.19   +inf  -642.333309    4      1      
iter:   2  21:49:33  -2.47  -2.55  -645.245636    3      1      
iter:   3  21:51:55  -2.87  -1.84  -642.195332    4      1      
iter:   4  21:54:17  -3.28  -3.09  -642.192989    3      1      
iter:   5  21:56:37  -3.64  -3.15  -642.182133    3      1      
iter:   6  21:58:57  -3.82  -3.46  -642.180561    3      1      
iter:   7  22:01:16  -4.34  -3.79  -642.180385    3      1      
iter:   8  22:03:36  -4.62  -3.88  -642.180326    3      1      
iter:   9  22:05:57  -4.65  -4.02  -642.179254    3      1      
iter:  10  22:08:19  -5.07  -3.89  -642.181147    3      1      
iter:  11  22:10:41  -5.18  -3.83  -642.180520    2      1      
iter:  12  22:13:01  -5.66  -3.94  -642.179481    3      1      
iter:  13  22:15:22  -5.77  -4.01  -642.179871    2      1      
iter:  14  22:17:42  -5.97  -4.49  -642.179750    2      1      
iter:  15  22:20:02  -6.25  -4.44  -642.179910    2      1      
iter:  16  22:22:23  -6.43  -4.60  -642.179704    2      1      
iter:  17  22:24:43  -6.86  -4.44  -642.179810    2      1      
iter:  18  22:27:03  -6.70  -4.53  -642.180234    2      1      
iter:  19  22:29:21  -7.14  -4.33  -642.179914    2      1      
iter:  20  22:31:28  -7.21  -4.94  -642.179948    2      1      
iter:  21  22:33:36  -7.22  -4.88  -642.179914    2      1      
iter:  22  22:35:44  -7.54  -5.08  -642.179924    2      1      

Converged after 22 iterations.

Dipole moment: (-59.241689, -45.474261, -0.040505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.361296
Potential:     -429.206665
External:        +0.000000
XC:            -445.073163
Entropy (-ST):   -1.250532
Local:          +13.363876
--------------------------
Free energy:   -642.805190
Extrapolated:  -642.179924

Fermi level: -4.89697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76786    0.04793
  0   322     -4.72100    0.03263
  0   323     -4.71558    0.03115
  0   324     -4.69546    0.02614

  1   321     -5.00824    0.33451
  1   322     -4.99210    0.32062
  1   323     -4.96795    0.29794
  1   324     -4.91344    0.24048



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.76678
  1 Mo    0.00000   -0.01884   -3.05818
  2 Mo    0.00000   -0.00292    2.34686
  3 O     2.47455    0.00121   -0.42508
  4 O    -2.47455    0.00121   -0.42508
  5 O     0.00000   -0.01394    2.33852
  6 O    -0.00000    0.00233   -3.01454
  7 Mo    0.00000   -0.17020   -0.17837
  8 Mo   -0.00000    0.05292   -0.17748
  9 O     2.62551    0.02300   -0.24595
 10 O    -2.62551    0.02300   -0.24595
 11 O     0.00000   -0.02317    2.22272
 12 O    -0.00000    0.01761    0.01924
 13 Mo    0.00000   -0.07624   -0.04650
 14 Mo    0.00000    0.00529   -0.00800
 15 O     0.00477   -0.00117    0.00405
 16 O    -0.00477   -0.00117    0.00405
 17 O     0.00000   -0.15536    0.26336
 18 O     0.00000   -0.00131   -0.01859
 19 Mo    0.00000   -0.01775    0.04657
 20 Mo   -0.00000    0.45274   -0.21873
 21 O    -0.04430    0.07037    0.13553
 22 O     0.04430    0.07037    0.13553
 23 O     0.00000    0.00059   -0.02117
 24 O     0.00000   -0.00126    0.76382
 25 Mo    0.00000   -0.01509   -3.09479
 26 Mo    0.00000   -0.00281    2.35841
 27 O     2.47834   -0.00045   -0.42642
 28 O    -2.47834   -0.00045   -0.42642
 29 O    -0.00000    0.01039    2.32159
 30 O     0.00000   -0.01708   -2.99441
 31 Mo   -0.00000    0.26070   -0.09462
 32 Mo    0.00000   -0.00770    0.02036
 33 O     2.61346   -0.03044   -0.26598
 34 O    -2.61346   -0.03044   -0.26598
 35 O    -0.00000    0.03668    2.21708
 36 O     0.00000   -0.01333    0.03407
 37 Mo    0.00000   -0.03122   -0.02049
 38 Mo    0.00000   -0.00705    0.00191
 39 O    -0.01031   -0.00453    0.00024
 40 O     0.01031   -0.00453    0.00024
 41 O    -0.00000    0.07094    0.09587
 42 O     0.00000   -0.00346    0.00116
 43 Mo    0.00000    0.00284   -0.00186
 44 Mo   -0.00000    0.86468   -0.37236
 45 O    -0.08488    0.03853    0.07908
 46 O     0.08488    0.03853    0.07908
 47 O     0.00000   -0.06147    0.04260
 48 O     0.00000   -0.00289    0.75626
 49 Mo   -0.00000    0.01759   -3.08272
 50 Mo   -0.00000    0.00400    2.34103
 51 O     2.47316    0.00042   -0.42808
 52 O    -2.47316    0.00042   -0.42808
 53 O    -0.00000    0.02154    2.33501
 54 O    -0.00000    0.00556   -2.99287
 55 Mo    0.00000   -0.03035    0.12173
 56 Mo    0.00000   -0.02268   -0.03674
 57 O     2.60252    0.02944   -0.27536
 58 O    -2.60252    0.02944   -0.27536
 59 O     0.00000   -0.06680    2.44738
 60 O     0.00000   -0.00269    0.01319
 61 Mo   -0.00000    0.00223    0.01586
 62 Mo    0.00000   -0.00710    0.00281
 63 O    -0.00136    0.00040   -0.00314
 64 O     0.00136    0.00040   -0.00314
 65 O    -0.00000    0.11943   -0.03584
 66 O    -0.00000    0.01016   -0.00873
 67 Mo   -0.00000    0.10986    0.05091
 68 Mo    0.00000   -0.21768    0.10697
 69 O     0.22636    0.15493   -0.29805
 70 O    -0.22636    0.15493   -0.29805
 71 O     0.00000   -0.06339   -0.07437
 72 O     0.00000   -0.15079   -0.33128
 73 N     0.00000   -0.14456    0.12793
 74 O     0.00000   -0.42263    0.08191
 75 N     0.00000   -0.83957    0.35029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.641714   27.092982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.206591   25.989001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.477454   24.631633    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.818235   24.916762    ( 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  22:41:12  -2.30   +inf  -642.186120    3      1      
iter:   2  22:43:35  -3.10  -3.20  -642.252682    3      1      
iter:   3  22:45:57  -3.56  -2.73  -642.189158    3      1      
iter:   4  22:48:19  -3.85  -3.16  -642.191257    3      1      
iter:   5  22:50:39  -3.80  -3.29  -642.185093    3      1      
iter:   6  22:52:59  -4.43  -3.82  -642.185634    2      1      
iter:   7  22:55:18  -4.45  -3.93  -642.185000    3      1      
iter:   8  22:57:38  -4.63  -4.19  -642.185270    3      1      
iter:   9  22:59:59  -5.06  -4.22  -642.184946    3      1      
iter:  10  23:02:22  -5.54  -4.24  -642.185651    2      1      
iter:  11  23:04:43  -5.82  -4.10  -642.184966    3      1      
iter:  12  23:07:03  -6.14  -4.26  -642.185202    2      1      
iter:  13  23:09:24  -6.39  -4.50  -642.185408    2      1      
iter:  14  23:11:44  -6.53  -4.39  -642.185037    2      1      
iter:  15  23:14:05  -6.98  -4.75  -642.185120    2      1      
iter:  16  23:16:25  -7.04  -4.97  -642.185070    1      1      
iter:  17  23:18:45  -7.14  -4.88  -642.185257    2      1      
iter:  18  23:21:05  -7.54  -4.75  -642.185134    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241612, -45.467821, -0.042234) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.463015
Potential:     -429.303494
External:        +0.000000
XC:            -445.087859
Entropy (-ST):   -1.250435
Local:          +13.368422
--------------------------
Free energy:   -642.810352
Extrapolated:  -642.185134

Fermi level: -4.89830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76931    0.04797
  0   322     -4.72201    0.03254
  0   323     -4.71699    0.03117
  0   324     -4.69639    0.02605

  1   321     -5.00955    0.33449
  1   322     -4.99348    0.32066
  1   323     -4.96926    0.29792
  1   324     -4.91493    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.76700
  1 Mo    0.00000   -0.01905   -3.05751
  2 Mo    0.00000   -0.00295    2.34821
  3 O     2.47489    0.00119   -0.42470
  4 O    -2.47489    0.00119   -0.42470
  5 O     0.00000   -0.01396    2.33848
  6 O    -0.00000    0.00236   -3.01441
  7 Mo    0.00000   -0.17030   -0.17871
  8 Mo   -0.00000    0.05297   -0.17688
  9 O     2.62550    0.02294   -0.24586
 10 O    -2.62550    0.02294   -0.24586
 11 O     0.00000   -0.02325    2.22272
 12 O    -0.00000    0.01682    0.01817
 13 Mo    0.00000   -0.07752   -0.04553
 14 Mo    0.00000    0.00526   -0.00778
 15 O     0.00476   -0.00097    0.00432
 16 O    -0.00476   -0.00097    0.00432
 17 O     0.00000   -0.15168    0.27305
 18 O     0.00000   -0.00169   -0.01890
 19 Mo    0.00000   -0.01646    0.04726
 20 Mo   -0.00000    0.44750   -0.22871
 21 O    -0.04735    0.07201    0.13616
 22 O     0.04735    0.07201    0.13616
 23 O     0.00000    0.00125   -0.02535
 24 O     0.00000   -0.00128    0.76391
 25 Mo    0.00000   -0.01486   -3.09417
 26 Mo    0.00000   -0.00277    2.35979
 27 O     2.47869   -0.00044   -0.42605
 28 O    -2.47869   -0.00044   -0.42605
 29 O    -0.00000    0.01032    2.32147
 30 O     0.00000   -0.01712   -2.99428
 31 Mo   -0.00000    0.26073   -0.09505
 32 Mo    0.00000   -0.00787    0.02088
 33 O     2.61353   -0.03044   -0.26591
 34 O    -2.61353   -0.03044   -0.26591
 35 O    -0.00000    0.03672    2.21679
 36 O     0.00000   -0.01359    0.03327
 37 Mo    0.00000   -0.02531   -0.02057
 38 Mo    0.00000   -0.00708    0.00225
 39 O    -0.01029   -0.00487    0.00046
 40 O     0.01029   -0.00487    0.00046
 41 O    -0.00000    0.06729    0.08911
 42 O     0.00000   -0.00336    0.00139
 43 Mo    0.00000    0.00103   -0.00177
 44 Mo   -0.00000    0.83747   -0.37198
 45 O    -0.08749    0.03528    0.08022
 46 O     0.08749    0.03528    0.08022
 47 O     0.00000   -0.05970    0.04096
 48 O     0.00000   -0.00287    0.75631
 49 Mo   -0.00000    0.01759   -3.08197
 50 Mo   -0.00000    0.00399    2.34240
 51 O     2.47350    0.00042   -0.42771
 52 O    -2.47350    0.00042   -0.42771
 53 O    -0.00000    0.02160    2.33507
 54 O    -0.00000    0.00556   -2.99270
 55 Mo    0.00000   -0.03026    0.12137
 56 Mo    0.00000   -0.02244   -0.03684
 57 O     2.60248    0.02944   -0.27526
 58 O    -2.60248    0.02944   -0.27526
 59 O     0.00000   -0.06682    2.44724
 60 O     0.00000   -0.00198    0.01331
 61 Mo   -0.00000    0.00142    0.01446
 62 Mo    0.00000   -0.00704    0.00277
 63 O    -0.00135    0.00043   -0.00306
 64 O     0.00135    0.00043   -0.00306
 65 O    -0.00000    0.11558   -0.03378
 66 O    -0.00000    0.00982   -0.00757
 67 Mo   -0.00000    0.10837    0.04938
 68 Mo    0.00000   -0.20785    0.10342
 69 O     0.21178    0.14450   -0.28185
 70 O    -0.21178    0.14450   -0.28185
 71 O     0.00000   -0.06300   -0.07546
 72 O     0.00000   -0.12552   -0.27641
 73 N     0.00000   -0.22364    0.14121
 74 O     0.00000   -0.32841    0.02189
 75 N     0.00000   -0.77263    0.34143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.681543   27.089280    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.225537   25.993516    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.459773   24.634711    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.811381   24.930580    ( 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  23:38:26  -2.19   +inf  -642.204334    4      1      
iter:   2  23:40:50  -2.96  -3.12  -642.289575    3      1      
iter:   3  23:43:13  -3.39  -2.56  -642.203512    3      1      
iter:   4  23:45:37  -3.70  -3.20  -642.196292    3      1      
iter:   5  23:48:01  -3.70  -3.47  -642.193255    3      1      
iter:   6  23:50:25  -4.20  -3.80  -642.193990    3      1      
iter:   7  23:52:48  -4.41  -3.83  -642.192487    3      1      
iter:   8  23:55:12  -4.50  -3.84  -642.194141    3      1      
iter:   9  23:57:36  -4.94  -3.86  -642.192777    3      1      
iter:  10  23:59:59  -5.26  -3.91  -642.193429    2      1      
iter:  11  00:02:23  -5.55  -4.23  -642.193245    3      1      
iter:  12  00:04:47  -5.91  -4.45  -642.193067    2      1      
iter:  13  00:07:10  -6.10  -4.35  -642.193258    2      1      
iter:  14  00:09:34  -6.33  -4.68  -642.193107    2      1      
iter:  15  00:11:57  -6.66  -4.61  -642.193540    2      1      
iter:  16  00:14:21  -6.89  -4.37  -642.193250    2      1      
iter:  17  00:16:45  -7.25  -4.91  -642.193302    2      1      
iter:  18  00:19:09  -7.14  -4.79  -642.193292    2      1      
iter:  19  00:21:17  -7.19  -4.78  -642.193261    2      1      
iter:  20  00:23:24  -7.58  -5.09  -642.193268    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241583, -45.461230, -0.044362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.396057
Potential:     -429.266665
External:        +0.000000
XC:            -445.064841
Entropy (-ST):   -1.250185
Local:          +13.367274
--------------------------
Free energy:   -642.818360
Extrapolated:  -642.193268

Fermi level: -4.90070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77157    0.04792
  0   322     -4.72426    0.03250
  0   323     -4.71944    0.03118
  0   324     -4.69840    0.02596

  1   321     -5.01202    0.33454
  1   322     -4.99582    0.32060
  1   323     -4.97188    0.29813
  1   324     -4.91721    0.24052



Forces in eV/Ang:
  0 O    -0.00000    0.00784    0.76702
  1 Mo    0.00000   -0.01926   -3.05841
  2 Mo    0.00000   -0.00295    2.34699
  3 O     2.47448    0.00117   -0.42504
  4 O    -2.47448    0.00117   -0.42504
  5 O     0.00000   -0.01397    2.33847
  6 O    -0.00000    0.00239   -3.01457
  7 Mo    0.00000   -0.17038   -0.17860
  8 Mo   -0.00000    0.05303   -0.17635
  9 O     2.62542    0.02289   -0.24602
 10 O    -2.62542    0.02289   -0.24602
 11 O     0.00000   -0.02330    2.22295
 12 O    -0.00000    0.01592    0.01701
 13 Mo    0.00000   -0.07861   -0.04500
 14 Mo    0.00000    0.00525   -0.00872
 15 O     0.00482   -0.00071    0.00410
 16 O    -0.00482   -0.00071    0.00410
 17 O     0.00000   -0.14578    0.28017
 18 O     0.00000   -0.00188   -0.02003
 19 Mo    0.00000   -0.01480    0.05198
 20 Mo   -0.00000    0.43628   -0.23167
 21 O    -0.05075    0.07338    0.13901
 22 O     0.05075    0.07338    0.13901
 23 O     0.00000    0.00144   -0.02842
 24 O     0.00000   -0.00131    0.76379
 25 Mo    0.00000   -0.01464   -3.09510
 26 Mo    0.00000   -0.00275    2.35857
 27 O     2.47828   -0.00044   -0.42637
 28 O    -2.47828   -0.00044   -0.42637
 29 O    -0.00000    0.01024    2.32136
 30 O     0.00000   -0.01716   -2.99445
 31 Mo   -0.00000    0.26078   -0.09509
 32 Mo    0.00000   -0.00804    0.02132
 33 O     2.61351   -0.03046   -0.26610
 34 O    -2.61351   -0.03046   -0.26610
 35 O    -0.00000    0.03676    2.21677
 36 O     0.00000   -0.01379    0.03222
 37 Mo    0.00000   -0.01969   -0.02122
 38 Mo    0.00000   -0.00686    0.00128
 39 O    -0.01013   -0.00519    0.00038
 40 O     0.01013   -0.00519    0.00038
 41 O    -0.00000    0.06329    0.08049
 42 O     0.00000   -0.00313    0.00144
 43 Mo    0.00000   -0.00029    0.00123
 44 Mo   -0.00000    0.80673   -0.37749
 45 O    -0.08910    0.03144    0.08273
 46 O     0.08910    0.03144    0.08273
 47 O     0.00000   -0.05821    0.04081
 48 O     0.00000   -0.00286    0.75615
 49 Mo   -0.00000    0.01760   -3.08280
 50 Mo   -0.00000    0.00401    2.34115
 51 O     2.47310    0.00042   -0.42805
 52 O    -2.47310    0.00042   -0.42805
 53 O    -0.00000    0.02164    2.33515
 54 O    -0.00000    0.00554   -2.99284
 55 Mo    0.00000   -0.03020    0.12164
 56 Mo    0.00000   -0.02220   -0.03697
 57 O     2.60237    0.02947   -0.27542
 58 O    -2.60237    0.02947   -0.27542
 59 O     0.00000   -0.06686    2.44736
 60 O     0.00000   -0.00116    0.01341
 61 Mo   -0.00000    0.00098    0.01215
 62 Mo    0.00000   -0.00729    0.00116
 63 O    -0.00134    0.00041   -0.00334
 64 O     0.00134    0.00041   -0.00334
 65 O    -0.00000    0.11071   -0.03365
 66 O    -0.00000    0.00949   -0.00699
 67 Mo   -0.00000    0.10543    0.05169
 68 Mo    0.00000   -0.19760    0.10545
 69 O     0.19626    0.13514   -0.26251
 70 O    -0.19626    0.13514   -0.26251
 71 O     0.00000   -0.06190   -0.07421
 72 O     0.00000   -0.12850   -0.29760
 73 N     0.00000   -0.25267    0.08209
 74 O     0.00000   -0.31047    0.04652
 75 N     0.00000   -0.80174    0.42423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.696484   27.083644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.235138   25.991390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.454149   24.636446    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.804364   24.937136    ( 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  00:31:38  -2.85   +inf  -642.205288    3      1      
iter:   2  00:34:02  -3.31  -3.07  -642.507169    3      1      
iter:   3  00:36:26  -3.72  -2.40  -642.199659    3      1      
iter:   4  00:38:50  -4.23  -3.89  -642.199707    2      1      
iter:   5  00:41:14  -4.37  -4.02  -642.199823    3      1      
iter:   6  00:43:39  -4.57  -3.78  -642.199745    2      1      
iter:   7  00:46:02  -4.94  -4.02  -642.199466    2      1      
iter:   8  00:48:25  -5.22  -4.16  -642.199618    2      1      
iter:   9  00:50:48  -5.42  -4.21  -642.198833    2      1      
iter:  10  00:53:10  -5.88  -4.12  -642.199369    2      1      
iter:  11  00:55:31  -6.14  -4.45  -642.199121    2      1      
iter:  12  00:57:54  -6.31  -4.48  -642.199244    2      1      
iter:  13  01:00:15  -6.56  -4.56  -642.199207    2      1      
iter:  14  01:02:35  -6.65  -4.66  -642.199238    2      1      
iter:  15  01:04:54  -6.82  -4.99  -642.199318    2      1      
iter:  16  01:07:14  -7.14  -4.95  -642.199111    2      1      
iter:  17  01:09:33  -7.55  -4.73  -642.199233    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241584, -45.459154, -0.045347) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.673814
Potential:     -429.485180
External:        +0.000000
XC:            -445.132213
Entropy (-ST):   -1.250244
Local:          +13.369469
--------------------------
Free energy:   -642.824356
Extrapolated:  -642.199233

Fermi level: -4.90134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77233    0.04796
  0   322     -4.72467    0.03243
  0   323     -4.72013    0.03120
  0   324     -4.69898    0.02594

  1   321     -5.01260    0.33449
  1   322     -4.99646    0.32060
  1   323     -4.97242    0.29804
  1   324     -4.91795    0.24064



Forces in eV/Ang:
  0 O    -0.00000    0.00784    0.76724
  1 Mo    0.00000   -0.01931   -3.05788
  2 Mo    0.00000   -0.00298    2.34803
  3 O     2.47466    0.00118   -0.42487
  4 O    -2.47466    0.00118   -0.42487
  5 O     0.00000   -0.01398    2.33811
  6 O    -0.00000    0.00240   -3.01474
  7 Mo    0.00000   -0.17041   -0.17917
  8 Mo   -0.00000    0.05306   -0.17664
  9 O     2.62543    0.02289   -0.24655
 10 O    -2.62543    0.02289   -0.24655
 11 O     0.00000   -0.02333    2.22246
 12 O    -0.00000    0.01573    0.01633
 13 Mo    0.00000   -0.07871   -0.04447
 14 Mo    0.00000    0.00522   -0.00897
 15 O     0.00482   -0.00067    0.00390
 16 O    -0.00482   -0.00067    0.00390
 17 O     0.00000   -0.14267    0.28275
 18 O     0.00000   -0.00201   -0.02019
 19 Mo    0.00000   -0.01432    0.05229
 20 Mo   -0.00000    0.43216   -0.23261
 21 O    -0.05267    0.07413    0.13938
 22 O     0.05267    0.07413    0.13938
 23 O     0.00000    0.00206   -0.02874
 24 O     0.00000   -0.00131    0.76398
 25 Mo    0.00000   -0.01460   -3.09458
 26 Mo    0.00000   -0.00275    2.35960
 27 O     2.47848   -0.00046   -0.42621
 28 O    -2.47848   -0.00046   -0.42621
 29 O    -0.00000    0.01021    2.32096
 30 O     0.00000   -0.01725   -2.99464
 31 Mo   -0.00000    0.26078   -0.09571
 32 Mo    0.00000   -0.00812    0.02118
 33 O     2.61354   -0.03050   -0.26664
 34 O    -2.61354   -0.03050   -0.26664
 35 O    -0.00000    0.03675    2.21631
 36 O     0.00000   -0.01376    0.03142
 37 Mo    0.00000   -0.01856   -0.02159
 38 Mo    0.00000   -0.00675    0.00099
 39 O    -0.01007   -0.00527    0.00026
 40 O     0.01007   -0.00527    0.00026
 41 O    -0.00000    0.06184    0.07986
 42 O     0.00000   -0.00325    0.00163
 43 Mo    0.00000   -0.00042    0.00085
 44 Mo   -0.00000    0.80051   -0.35086
 45 O    -0.09213    0.03033    0.08617
 46 O     0.09213    0.03033    0.08617
 47 O     0.00000   -0.05825    0.04097
 48 O     0.00000   -0.00285    0.75631
 49 Mo   -0.00000    0.01762   -3.08225
 50 Mo   -0.00000    0.00403    2.34217
 51 O     2.47331    0.00043   -0.42790
 52 O    -2.47331    0.00043   -0.42790
 53 O    -0.00000    0.02167    2.33481
 54 O    -0.00000    0.00562   -2.99303
 55 Mo    0.00000   -0.03017    0.12113
 56 Mo    0.00000   -0.02211   -0.03751
 57 O     2.60237    0.02948   -0.27596
 58 O    -2.60237    0.02948   -0.27596
 59 O     0.00000   -0.06685    2.44701
 60 O     0.00000   -0.00097    0.01313
 61 Mo   -0.00000    0.00115    0.01165
 62 Mo    0.00000   -0.00731    0.00081
 63 O    -0.00148    0.00042   -0.00367
 64 O     0.00148    0.00042   -0.00367
 65 O    -0.00000    0.10912   -0.03300
 66 O    -0.00000    0.00956   -0.00664
 67 Mo   -0.00000    0.10451    0.05100
 68 Mo    0.00000   -0.19536    0.10412
 69 O     0.19056    0.13058   -0.25662
 70 O    -0.19056    0.13058   -0.25662
 71 O     0.00000   -0.06147   -0.07389
 72 O     0.00000   -0.11217   -0.20764
 73 N     0.00000   -0.28205    0.30281
 74 O     0.00000   -0.28320    0.00921
 75 N     0.00000   -0.82140    0.18125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.703201   27.074690    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.239089   25.989140    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.450383   24.636861    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.796363   24.942313    ( 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  01:22:40  -3.06   +inf  -642.255433    4      1      
iter:   2  01:25:05  -3.06  -2.79  -643.038024    3      1      
iter:   3  01:27:28  -3.41  -2.17  -642.212486    3      1      
iter:   4  01:29:51  -3.89  -3.09  -642.212754    3      1      
iter:   5  01:32:15  -4.27  -3.44  -642.208554    3      1      
iter:   6  01:34:40  -4.38  -3.64  -642.207578    3      1      
iter:   7  01:37:04  -4.78  -3.77  -642.207710    3      1      
iter:   8  01:39:27  -4.86  -3.80  -642.206215    3      1      
iter:   9  01:41:51  -5.19  -4.22  -642.206802    3      1      
iter:  10  01:44:14  -5.34  -4.02  -642.205905    2      1      
iter:  11  01:46:38  -5.94  -4.10  -642.206246    3      1      
iter:  12  01:49:01  -5.95  -4.26  -642.206093    3      1      
iter:  13  01:51:24  -6.12  -4.46  -642.206079    3      1      
iter:  14  01:53:47  -6.52  -4.52  -642.206248    2      1      
iter:  15  01:56:11  -6.71  -4.56  -642.206082    2      1      
iter:  16  01:58:35  -6.94  -4.79  -642.206220    2      1      
iter:  17  02:00:58  -7.11  -4.73  -642.206050    2      1      
iter:  18  02:03:22  -7.41  -4.83  -642.206104    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241518, -45.459356, -0.037955) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.527831
Potential:     -430.155157
External:        +0.000000
XC:            -445.326100
Entropy (-ST):   -1.250174
Local:          +13.372409
--------------------------
Free energy:   -642.831191
Extrapolated:  -642.206104

Fermi level: -4.89432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76526    0.04795
  0   322     -4.71758    0.03241
  0   323     -4.71315    0.03121
  0   324     -4.69196    0.02594

  1   321     -5.00558    0.33450
  1   322     -4.98940    0.32057
  1   323     -4.96547    0.29810
  1   324     -4.91089    0.24059



Forces in eV/Ang:
  0 O    -0.00000    0.00785    0.76662
  1 Mo    0.00000   -0.01934   -3.05783
  2 Mo    0.00000   -0.00297    2.34770
  3 O     2.47475    0.00117   -0.42488
  4 O    -2.47475    0.00117   -0.42488
  5 O     0.00000   -0.01396    2.33845
  6 O    -0.00000    0.00240   -3.01420
  7 Mo    0.00000   -0.17041   -0.17882
  8 Mo   -0.00000    0.05308   -0.17607
  9 O     2.62532    0.02289   -0.24617
 10 O    -2.62532    0.02289   -0.24617
 11 O     0.00000   -0.02332    2.22262
 12 O    -0.00000    0.01550    0.01574
 13 Mo    0.00000   -0.07869   -0.04474
 14 Mo    0.00000    0.00525   -0.00985
 15 O     0.00473   -0.00050    0.00380
 16 O    -0.00473   -0.00050    0.00380
 17 O     0.00000   -0.13936    0.28444
 18 O     0.00000   -0.00217   -0.02088
 19 Mo    0.00000   -0.01434    0.05410
 20 Mo   -0.00000    0.42337   -0.23145
 21 O    -0.05403    0.07458    0.14100
 22 O     0.05403    0.07458    0.14100
 23 O     0.00000    0.00227   -0.02707
 24 O     0.00000   -0.00131    0.76335
 25 Mo    0.00000   -0.01458   -3.09455
 26 Mo    0.00000   -0.00273    2.35926
 27 O     2.47855   -0.00044   -0.42621
 28 O    -2.47855   -0.00044   -0.42621
 29 O    -0.00000    0.01021    2.32127
 30 O     0.00000   -0.01723   -2.99413
 31 Mo   -0.00000    0.26076   -0.09543
 32 Mo    0.00000   -0.00814    0.02199
 33 O     2.61343   -0.03051   -0.26627
 34 O    -2.61343   -0.03051   -0.26627
 35 O    -0.00000    0.03674    2.21613
 36 O     0.00000   -0.01365    0.03080
 37 Mo    0.00000   -0.01770   -0.02273
 38 Mo    0.00000   -0.00662    0.00006
 39 O    -0.01012   -0.00543    0.00028
 40 O     0.01012   -0.00543    0.00028
 41 O    -0.00000    0.06102    0.07805
 42 O     0.00000   -0.00323    0.00206
 43 Mo    0.00000   -0.00038    0.00190
 44 Mo   -0.00000    0.79155   -0.36861
 45 O    -0.09468    0.02886    0.08980
 46 O     0.09468    0.02886    0.08980
 47 O     0.00000   -0.05902    0.04376
 48 O     0.00000   -0.00287    0.75565
 49 Mo   -0.00000    0.01764   -3.08221
 50 Mo   -0.00000    0.00401    2.34184
 51 O     2.47337    0.00042   -0.42791
 52 O    -2.47337    0.00042   -0.42791
 53 O    -0.00000    0.02166    2.33518
 54 O    -0.00000    0.00560   -2.99250
 55 Mo    0.00000   -0.03016    0.12147
 56 Mo    0.00000   -0.02211   -0.03702
 57 O     2.60223    0.02950   -0.27560
 58 O    -2.60223    0.02950   -0.27560
 59 O     0.00000   -0.06685    2.44691
 60 O     0.00000   -0.00078    0.01292
 61 Mo   -0.00000    0.00114    0.01104
 62 Mo    0.00000   -0.00742    0.00015
 63 O    -0.00145    0.00033   -0.00371
 64 O     0.00145    0.00033   -0.00371
 65 O    -0.00000    0.10759   -0.03389
 66 O    -0.00000    0.00949   -0.00652
 67 Mo   -0.00000    0.10405    0.04997
 68 Mo    0.00000   -0.19233    0.10388
 69 O     0.18776    0.12868   -0.25141
 70 O    -0.18776    0.12868   -0.25141
 71 O     0.00000   -0.06064   -0.07149
 72 O    -0.00000    0.08627    0.14987
 73 N     0.00000   -0.33866    0.18092
 74 O     0.00000   -0.27201    0.02350
 75 N     0.00000   -0.91274   -0.06312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.718647   27.071646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.242547   25.988571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.452506   24.637507    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.784502   24.945910    ( 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  02:21:05  -2.92   +inf  -642.240335    4      1      
iter:   2  02:23:28  -3.29  -2.99  -642.474084    3      1      
iter:   3  02:25:51  -3.65  -2.37  -642.230609    3      1      
iter:   4  02:28:14  -3.99  -3.06  -642.216806    3      1      
iter:   5  02:30:39  -4.36  -3.75  -642.214846    3      1      
iter:   6  02:33:03  -4.50  -3.75  -642.214929    3      1      
iter:   7  02:35:27  -4.90  -4.02  -642.214397    3      1      
iter:   8  02:37:50  -4.99  -3.91  -642.214739    3      1      
iter:   9  02:40:14  -5.37  -4.30  -642.214368    3      1      
iter:  10  02:42:38  -5.55  -4.18  -642.214659    2      1      
iter:  11  02:45:02  -5.91  -4.31  -642.214348    3      1      
iter:  12  02:47:26  -6.07  -4.31  -642.214412    2      1      
iter:  13  02:49:50  -6.37  -4.49  -642.214818    2      1      
iter:  14  02:52:13  -6.74  -4.41  -642.214514    2      1      
iter:  15  02:54:38  -6.94  -4.77  -642.214659    2      1      
iter:  16  02:56:46  -7.01  -4.76  -642.214507    2      1      
iter:  17  02:58:53  -7.32  -4.84  -642.214579    2      1      
iter:  18  03:01:01  -7.62  -5.08  -642.214544    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241528, -45.458972, -0.040942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.801791
Potential:     -429.597705
External:        +0.000000
XC:            -445.162840
Entropy (-ST):   -1.250226
Local:          +13.369323
--------------------------
Free energy:   -642.839657
Extrapolated:  -642.214544

Fermi level: -4.89705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76808    0.04798
  0   322     -4.72022    0.03239
  0   323     -4.71586    0.03120
  0   324     -4.69467    0.02594

  1   321     -5.00832    0.33450
  1   322     -4.99223    0.32066
  1   323     -4.96811    0.29802
  1   324     -4.91374    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00785    0.76708
  1 Mo    0.00000   -0.01931   -3.05731
  2 Mo    0.00000   -0.00297    2.34840
  3 O     2.47495    0.00118   -0.42465
  4 O    -2.47495    0.00118   -0.42465
  5 O     0.00000   -0.01395    2.33854
  6 O    -0.00000    0.00243   -3.01443
  7 Mo    0.00000   -0.17041   -0.17860
  8 Mo   -0.00000    0.05307   -0.17580
  9 O     2.62548    0.02285   -0.24602
 10 O    -2.62548    0.02285   -0.24602
 11 O     0.00000   -0.02334    2.22301
 12 O    -0.00000    0.01569    0.01612
 13 Mo    0.00000   -0.07864   -0.04231
 14 Mo    0.00000    0.00514   -0.00783
 15 O     0.00467   -0.00055    0.00459
 16 O    -0.00467   -0.00055    0.00459
 17 O     0.00000   -0.13390    0.28553
 18 O     0.00000   -0.00215   -0.01988
 19 Mo    0.00000   -0.01351    0.05349
 20 Mo   -0.00000    0.40951   -0.22607
 21 O    -0.05530    0.07387    0.13712
 22 O     0.05530    0.07387    0.13712
 23 O     0.00000    0.00106   -0.03204
 24 O     0.00000   -0.00131    0.76385
 25 Mo    0.00000   -0.01464   -3.09404
 26 Mo    0.00000   -0.00272    2.36001
 27 O     2.47875   -0.00044   -0.42599
 28 O    -2.47875   -0.00044   -0.42599
 29 O    -0.00000    0.01019    2.32128
 30 O     0.00000   -0.01724   -2.99430
 31 Mo   -0.00000    0.26077   -0.09507
 32 Mo    0.00000   -0.00807    0.02232
 33 O     2.61360   -0.03051   -0.26615
 34 O    -2.61360   -0.03051   -0.26615
 35 O    -0.00000    0.03676    2.21668
 36 O     0.00000   -0.01358    0.03081
 37 Mo    0.00000   -0.01831   -0.02189
 38 Mo    0.00000   -0.00662    0.00238
 39 O    -0.01007   -0.00545    0.00108
 40 O     0.01007   -0.00545    0.00108
 41 O    -0.00000    0.06111    0.08066
 42 O     0.00000   -0.00331    0.00146
 43 Mo    0.00000   -0.00059   -0.00106
 44 Mo   -0.00000    0.79336   -0.32260
 45 O    -0.09523    0.02948    0.08906
 46 O     0.09523    0.02948    0.08906
 47 O     0.00000   -0.05733    0.03867
 48 O     0.00000   -0.00286    0.75613
 49 Mo   -0.00000    0.01768   -3.08171
 50 Mo   -0.00000    0.00401    2.34255
 51 O     2.47357    0.00041   -0.42767
 52 O    -2.47357    0.00041   -0.42767
 53 O    -0.00000    0.02165    2.33531
 54 O    -0.00000    0.00555   -2.99265
 55 Mo    0.00000   -0.03015    0.12173
 56 Mo    0.00000   -0.02213   -0.03703
 57 O     2.60242    0.02954   -0.27545
 58 O    -2.60242    0.02954   -0.27545
 59 O     0.00000   -0.06688    2.44743
 60 O     0.00000   -0.00065    0.01364
 61 Mo   -0.00000    0.00151    0.01272
 62 Mo    0.00000   -0.00732    0.00172
 63 O    -0.00139    0.00045   -0.00296
 64 O     0.00139    0.00045   -0.00296
 65 O    -0.00000    0.10669   -0.03186
 66 O    -0.00000    0.00986   -0.00597
 67 Mo   -0.00000    0.10442    0.05007
 68 Mo    0.00000   -0.19356    0.10110
 69 O     0.18739    0.12881   -0.25517
 70 O    -0.18739    0.12881   -0.25517
 71 O     0.00000   -0.06143   -0.07632
 72 O     0.00000   -0.00086   -0.02761
 73 N     0.00000   -0.36727    0.13317
 74 O     0.00000   -0.30051   -0.02413
 75 N     0.00000   -0.69929    0.11229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.730775   27.070189    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.240729   25.994751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.452231   24.635926    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.781540   24.952832    ( 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  03:09:53  -3.11   +inf  -642.220361    2      1      
iter:   2  03:12:17  -3.76  -3.63  -642.220376    2      1      
iter:   3  03:14:41  -4.13  -3.15  -642.219618    3      1      
iter:   4  03:17:04  -4.32  -3.83  -642.218922    2      1      
iter:   5  03:19:28  -4.42  -4.04  -642.218684    3      1      
iter:   6  03:21:52  -5.06  -3.92  -642.218215    3      1      
iter:   7  03:24:16  -5.39  -4.15  -642.218818    2      1      
iter:   8  03:26:40  -5.59  -4.12  -642.217511    2      1      
iter:   9  03:29:04  -5.77  -3.86  -642.218328    2      1      
iter:  10  03:31:28  -6.23  -4.53  -642.218368    2      1      
iter:  11  03:33:52  -6.44  -4.64  -642.218275    2      1      
iter:  12  03:36:17  -6.62  -4.56  -642.218105    2      1      
iter:  13  03:38:40  -6.77  -4.32  -642.218459    2      1      
iter:  14  03:41:04  -7.09  -4.69  -642.218275    2      1      
iter:  15  03:43:28  -7.26  -4.96  -642.218301    2      1      
iter:  16  03:45:35  -7.41  -5.28  -642.218312    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241519, -45.459586, -0.036916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.076285
Potential:     -429.822036
External:        +0.000000
XC:            -445.216386
Entropy (-ST):   -1.250075
Local:          +13.368861
--------------------------
Free energy:   -642.843350
Extrapolated:  -642.218312

Fermi level: -4.89328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76426    0.04796
  0   322     -4.71665    0.03245
  0   323     -4.71210    0.03121
  0   324     -4.69085    0.02593

  1   321     -5.00452    0.33448
  1   322     -4.98838    0.32059
  1   323     -4.96444    0.29812
  1   324     -4.90994    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00786    0.76672
  1 Mo    0.00000   -0.01934   -3.05734
  2 Mo    0.00000   -0.00297    2.34806
  3 O     2.47493    0.00117   -0.42473
  4 O    -2.47493    0.00117   -0.42473
  5 O     0.00000   -0.01393    2.33844
  6 O    -0.00000    0.00244   -3.01435
  7 Mo    0.00000   -0.17048   -0.17879
  8 Mo   -0.00000    0.05307   -0.17589
  9 O     2.62528    0.02284   -0.24608
 10 O    -2.62528    0.02284   -0.24608
 11 O     0.00000   -0.02332    2.22278
 12 O    -0.00000    0.01554    0.01575
 13 Mo    0.00000   -0.07887   -0.04258
 14 Mo    0.00000    0.00503   -0.00887
 15 O     0.00473   -0.00041    0.00414
 16 O    -0.00473   -0.00041    0.00414
 17 O     0.00000   -0.13118    0.28805
 18 O     0.00000   -0.00235   -0.02074
 19 Mo    0.00000   -0.01357    0.05549
 20 Mo   -0.00000    0.40041   -0.23054
 21 O    -0.05652    0.07472    0.13987
 22 O     0.05652    0.07472    0.13987
 23 O     0.00000    0.00171   -0.03014
 24 O     0.00000   -0.00132    0.76346
 25 Mo    0.00000   -0.01459   -3.09408
 26 Mo    0.00000   -0.00271    2.35968
 27 O     2.47872   -0.00043   -0.42607
 28 O    -2.47872   -0.00043   -0.42607
 29 O    -0.00000    0.01016    2.32114
 30 O     0.00000   -0.01725   -2.99420
 31 Mo   -0.00000    0.26083   -0.09531
 32 Mo    0.00000   -0.00805    0.02236
 33 O     2.61342   -0.03053   -0.26623
 34 O    -2.61342   -0.03053   -0.26623
 35 O    -0.00000    0.03677    2.21640
 36 O     0.00000   -0.01361    0.03036
 37 Mo    0.00000   -0.01735   -0.02310
 38 Mo    0.00000   -0.00646    0.00119
 39 O    -0.01009   -0.00558    0.00074
 40 O     0.01009   -0.00558    0.00074
 41 O    -0.00000    0.06109    0.07822
 42 O     0.00000   -0.00328    0.00166
 43 Mo    0.00000   -0.00076    0.00181
 44 Mo   -0.00000    0.77118   -0.38792
 45 O    -0.09713    0.02577    0.09349
 46 O     0.09713    0.02577    0.09349
 47 O     0.00000   -0.05812    0.04163
 48 O     0.00000   -0.00287    0.75572
 49 Mo   -0.00000    0.01768   -3.08175
 50 Mo   -0.00000    0.00400    2.34223
 51 O     2.47353    0.00041   -0.42776
 52 O    -2.47353    0.00041   -0.42776
 53 O    -0.00000    0.02164    2.33524
 54 O    -0.00000    0.00555   -2.99255
 55 Mo    0.00000   -0.03014    0.12155
 56 Mo    0.00000   -0.02210   -0.03729
 57 O     2.60224    0.02956   -0.27552
 58 O    -2.60224    0.02956   -0.27552
 59 O     0.00000   -0.06690    2.44727
 60 O     0.00000   -0.00033    0.01355
 61 Mo   -0.00000    0.00149    0.01242
 62 Mo    0.00000   -0.00734    0.00055
 63 O    -0.00133    0.00039   -0.00348
 64 O     0.00133    0.00039   -0.00348
 65 O    -0.00000    0.10551   -0.03361
 66 O    -0.00000    0.00995   -0.00556
 67 Mo   -0.00000    0.10482    0.05032
 68 Mo    0.00000   -0.19155    0.10109
 69 O     0.18892    0.13081   -0.25450
 70 O    -0.18892    0.13081   -0.25450
 71 O     0.00000   -0.06152   -0.07346
 72 O     0.00000   -0.02533    0.08331
 73 N     0.00000   -0.32227    0.06414
 74 O     0.00000   -0.29503    0.05846
 75 N     0.00000   -0.66705    0.05359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.743940   27.072844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.238783   26.002652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.451262   24.635436    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.778652   24.960437    ( 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  03:53:47  -3.00   +inf  -642.233062    4      1      
iter:   2  03:56:12  -3.53  -3.19  -642.306468    3      1      
iter:   3  03:58:36  -3.89  -2.60  -642.229943    3      1      
iter:   4  04:01:00  -4.13  -3.28  -642.223774    3      1      
iter:   5  04:03:24  -4.28  -3.61  -642.221243    3      1      
iter:   6  04:05:47  -4.79  -3.85  -642.222098    3      1      
iter:   7  04:08:12  -5.14  -4.11  -642.221367    2      1      
iter:   8  04:10:36  -5.24  -4.06  -642.221670    3      1      
iter:   9  04:12:59  -5.53  -4.39  -642.221804    3      1      
iter:  10  04:15:23  -5.84  -4.24  -642.221256    3      1      
iter:  11  04:17:47  -5.86  -3.87  -642.221596    2      1      
iter:  12  04:20:11  -6.29  -4.59  -642.221684    2      1      
iter:  13  04:22:35  -6.58  -4.73  -642.221489    2      1      
iter:  14  04:24:59  -6.92  -4.66  -642.221776    2      1      
iter:  15  04:27:23  -7.21  -4.65  -642.221679    2      1      
iter:  16  04:29:47  -7.12  -4.94  -642.221514    2      1      
iter:  17  04:31:55  -7.49  -4.70  -642.221629    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241468, -45.459389, -0.039033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.864179
Potential:     -429.674071
External:        +0.000000
XC:            -445.155164
Entropy (-ST):   -1.249940
Local:          +13.368397
--------------------------
Free energy:   -642.846599
Extrapolated:  -642.221629

Fermi level: -4.89519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76613    0.04794
  0   322     -4.71889    0.03254
  0   323     -4.71399    0.03120
  0   324     -4.69268    0.02591

  1   321     -5.00641    0.33446
  1   322     -4.99025    0.32055
  1   323     -4.96643    0.29820
  1   324     -4.91180    0.24064



Forces in eV/Ang:
  0 O    -0.00000    0.00786    0.76736
  1 Mo    0.00000   -0.01939   -3.05674
  2 Mo    0.00000   -0.00298    2.34913
  3 O     2.47479    0.00116   -0.42429
  4 O    -2.47479    0.00116   -0.42429
  5 O     0.00000   -0.01392    2.33857
  6 O    -0.00000    0.00245   -3.01442
  7 Mo    0.00000   -0.17050   -0.17890
  8 Mo   -0.00000    0.05307   -0.17594
  9 O     2.62524    0.02283   -0.24626
 10 O    -2.62524    0.02283   -0.24626
 11 O     0.00000   -0.02331    2.22250
 12 O    -0.00000    0.01555    0.01536
 13 Mo    0.00000   -0.07937   -0.04176
 14 Mo    0.00000    0.00492   -0.00870
 15 O     0.00472   -0.00037    0.00406
 16 O    -0.00472   -0.00037    0.00406
 17 O     0.00000   -0.12833    0.29333
 18 O     0.00000   -0.00241   -0.02105
 19 Mo    0.00000   -0.01277    0.05337
 20 Mo   -0.00000    0.38933   -0.24155
 21 O    -0.05740    0.07522    0.13767
 22 O     0.05740    0.07522    0.13767
 23 O     0.00000    0.00137   -0.03422
 24 O     0.00000   -0.00132    0.76407
 25 Mo    0.00000   -0.01454   -3.09348
 26 Mo    0.00000   -0.00270    2.36075
 27 O     2.47858   -0.00043   -0.42564
 28 O    -2.47858   -0.00043   -0.42564
 29 O    -0.00000    0.01013    2.32126
 30 O     0.00000   -0.01727   -2.99424
 31 Mo   -0.00000    0.26085   -0.09539
 32 Mo    0.00000   -0.00805    0.02235
 33 O     2.61342   -0.03055   -0.26643
 34 O    -2.61342   -0.03055   -0.26643
 35 O    -0.00000    0.03677    2.21609
 36 O     0.00000   -0.01377    0.02996
 37 Mo    0.00000   -0.01605   -0.02348
 38 Mo    0.00000   -0.00640    0.00114
 39 O    -0.01006   -0.00564    0.00070
 40 O     0.01006   -0.00564    0.00070
 41 O    -0.00000    0.06076    0.07688
 42 O     0.00000   -0.00340    0.00143
 43 Mo    0.00000   -0.00176    0.00001
 44 Mo   -0.00000    0.75917   -0.40227
 45 O    -0.09792    0.02298    0.09188
 46 O     0.09792    0.02298    0.09188
 47 O     0.00000   -0.05740    0.03778
 48 O     0.00000   -0.00286    0.75633
 49 Mo   -0.00000    0.01769   -3.08115
 50 Mo   -0.00000    0.00400    2.34329
 51 O     2.47339    0.00041   -0.42732
 52 O    -2.47339    0.00041   -0.42732
 53 O    -0.00000    0.02165    2.33539
 54 O    -0.00000    0.00555   -2.99258
 55 Mo    0.00000   -0.03012    0.12147
 56 Mo    0.00000   -0.02204   -0.03760
 57 O     2.60225    0.02959   -0.27571
 58 O    -2.60225    0.02959   -0.27571
 59 O     0.00000   -0.06691    2.44699
 60 O     0.00000   -0.00004    0.01358
 61 Mo   -0.00000    0.00164    0.01253
 62 Mo    0.00000   -0.00729    0.00023
 63 O    -0.00123    0.00039   -0.00364
 64 O     0.00123    0.00039   -0.00364
 65 O    -0.00000    0.10461   -0.03317
 66 O    -0.00000    0.01014   -0.00532
 67 Mo   -0.00000    0.10488    0.04863
 68 Mo    0.00000   -0.19005    0.09776
 69 O     0.18860    0.13095   -0.25659
 70 O    -0.18860    0.13095   -0.25659
 71 O     0.00000   -0.06158   -0.07660
 72 O     0.00000   -0.12899   -0.03974
 73 N     0.00000   -0.21584    0.05301
 74 O     0.00000   -0.29116    0.08003
 75 N     0.00000   -0.68448    0.17754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.777540   27.076757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.245114   26.018268    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.443939   24.635890    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.770740   24.981335    ( 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  04:39:41  -2.27   +inf  -642.243245    4      1      
iter:   2  04:42:02  -2.99  -3.15  -642.273574    3      1      
iter:   3  04:44:22  -3.37  -2.72  -642.270358    3      1      
iter:   4  04:46:42  -3.57  -2.86  -642.233249    3      1      
iter:   5  04:49:01  -3.58  -3.17  -642.226962    3      1      
iter:   6  04:51:22  -4.34  -3.63  -642.227872    2      1      
iter:   7  04:53:44  -4.50  -3.86  -642.226270    3      1      
iter:   8  04:56:05  -4.62  -3.86  -642.227369    3      1      
iter:   9  04:58:26  -4.93  -3.94  -642.226366    3      1      
iter:  10  05:00:47  -5.29  -3.94  -642.226961    2      1      
iter:  11  05:03:07  -5.55  -4.17  -642.226677    3      1      
iter:  12  05:05:27  -5.91  -4.14  -642.226692    2      1      
iter:  13  05:07:47  -6.11  -4.37  -642.226899    2      1      
iter:  14  05:10:07  -6.40  -4.56  -642.226702    2      1      
iter:  15  05:12:27  -6.62  -4.64  -642.226950    2      1      
iter:  16  05:14:48  -6.80  -4.59  -642.226656    2      1      
iter:  17  05:17:06  -7.02  -4.60  -642.226779    2      1      
iter:  18  05:19:13  -7.36  -4.89  -642.226729    2      1      
iter:  19  05:21:21  -7.37  -4.77  -642.226720    2      1      
iter:  20  05:23:28  -7.37  -4.87  -642.226775    2      1      
iter:  21  05:25:36  -7.64  -5.01  -642.226718    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241510, -45.457351, -0.041129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.537664
Potential:     -429.438203
External:        +0.000000
XC:            -445.069046
Entropy (-ST):   -1.249890
Local:          +13.367812
--------------------------
Free energy:   -642.851663
Extrapolated:  -642.226718

Fermi level: -4.89724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76852    0.04808
  0   322     -4.72079    0.03249
  0   323     -4.71613    0.03123
  0   324     -4.69443    0.02584

  1   321     -5.00842    0.33443
  1   322     -4.99245    0.32069
  1   323     -4.96831    0.29802
  1   324     -4.91415    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00787    0.76668
  1 Mo    0.00000   -0.01955   -3.05740
  2 Mo    0.00000   -0.00300    2.34826
  3 O     2.47552    0.00116   -0.42457
  4 O    -2.47552    0.00116   -0.42457
  5 O     0.00000   -0.01395    2.33899
  6 O    -0.00000    0.00246   -3.01401
  7 Mo    0.00000   -0.17052   -0.17813
  8 Mo   -0.00000    0.05315   -0.17509
  9 O     2.62532    0.02276   -0.24585
 10 O    -2.62532    0.02276   -0.24585
 11 O     0.00000   -0.02336    2.22288
 12 O    -0.00000    0.01512    0.01526
 13 Mo    0.00000   -0.08084   -0.04046
 14 Mo    0.00000    0.00482   -0.00903
 15 O     0.00463   -0.00024    0.00430
 16 O    -0.00463   -0.00024    0.00430
 17 O     0.00000   -0.12114    0.30226
 18 O     0.00000   -0.00254   -0.02251
 19 Mo    0.00000   -0.01102    0.06062
 20 Mo   -0.00000    0.36906   -0.25384
 21 O    -0.06190    0.07682    0.14354
 22 O     0.06190    0.07682    0.14354
 23 O     0.00000    0.00233   -0.03669
 24 O     0.00000   -0.00134    0.76328
 25 Mo    0.00000   -0.01434   -3.09417
 26 Mo    0.00000   -0.00268    2.35987
 27 O     2.47931   -0.00042   -0.42592
 28 O    -2.47931   -0.00042   -0.42592
 29 O    -0.00000    0.01005    2.32162
 30 O     0.00000   -0.01738   -2.99385
 31 Mo   -0.00000    0.26082   -0.09462
 32 Mo    0.00000   -0.00815    0.02326
 33 O     2.61358   -0.03057   -0.26609
 34 O    -2.61358   -0.03057   -0.26609
 35 O    -0.00000    0.03677    2.21639
 36 O     0.00000   -0.01421    0.02982
 37 Mo    0.00000   -0.01123   -0.02466
 38 Mo    0.00000   -0.00597    0.00169
 39 O    -0.01012   -0.00595    0.00097
 40 O     0.01012   -0.00595    0.00097
 41 O    -0.00000    0.05862    0.07169
 42 O     0.00000   -0.00319    0.00070
 43 Mo    0.00000   -0.00293    0.00765
 44 Mo   -0.00000    0.72706   -0.41378
 45 O    -0.10303    0.01636    0.10165
 46 O     0.10303    0.01636    0.10165
 47 O     0.00000   -0.05633    0.03915
 48 O     0.00000   -0.00285    0.75551
 49 Mo   -0.00000    0.01769   -3.08177
 50 Mo   -0.00000    0.00402    2.34237
 51 O     2.47413    0.00041   -0.42760
 52 O    -2.47413    0.00041   -0.42760
 53 O    -0.00000    0.02169    2.33595
 54 O    -0.00000    0.00561   -2.99214
 55 Mo    0.00000   -0.03007    0.12236
 56 Mo    0.00000   -0.02189   -0.03757
 57 O     2.60234    0.02965   -0.27531
 58 O    -2.60234    0.02965   -0.27531
 59 O     0.00000   -0.06692    2.44760
 60 O     0.00000    0.00089    0.01456
 61 Mo   -0.00000    0.00144    0.01243
 62 Mo    0.00000   -0.00756   -0.00038
 63 O    -0.00161    0.00050   -0.00369
 64 O     0.00161    0.00050   -0.00369
 65 O    -0.00000    0.10066   -0.03418
 66 O    -0.00000    0.01011   -0.00478
 67 Mo   -0.00000    0.10356    0.05446
 68 Mo    0.00000   -0.18377    0.10169
 69 O     0.18298    0.12901   -0.24824
 70 O    -0.18298    0.12901   -0.24824
 71 O     0.00000   -0.06211   -0.07516
 72 O     0.00000   -0.21365   -0.07228
 73 N     0.00000   -0.18291   -0.05753
 74 O     0.00000   -0.26334    0.09080
 75 N     0.00000   -0.72441    0.21811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.775667   27.079420    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.248082   26.018125    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.443428   24.636546    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.771622   24.981966    ( 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  05:31:05  -3.95   +inf  -642.266501    3      1      
iter:   2  05:33:28  -3.21  -2.88  -642.915184    3      1      
iter:   3  05:35:51  -3.61  -2.17  -642.228310    3      1      
iter:   4  05:38:13  -4.16  -3.53  -642.226980    3      1      
iter:   5  05:40:33  -4.72  -3.97  -642.226200    3      1      
iter:   6  05:42:53  -4.95  -4.29  -642.226068    3      1      
iter:   7  05:45:13  -5.29  -4.53  -642.226038    2      1      
iter:   8  05:47:32  -5.63  -4.60  -642.226002    2      1      
iter:   9  05:49:52  -5.87  -4.62  -642.226348    2      1      
iter:  10  05:52:14  -6.21  -4.42  -642.225935    2      1      
iter:  11  05:54:36  -6.38  -4.65  -642.226232    2      1      
iter:  12  05:56:56  -6.91  -4.52  -642.225952    2      1      
iter:  13  05:59:17  -6.96  -4.66  -642.226014    2      1      
iter:  14  06:01:37  -7.11  -5.11  -642.226040    2      1      
iter:  15  06:03:54  -7.45  -5.19  -642.226019    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241497, -45.456366, -0.042455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.422258
Potential:     -429.344548
External:        +0.000000
XC:            -445.047389
Entropy (-ST):   -1.249813
Local:          +13.368567
--------------------------
Free energy:   -642.850926
Extrapolated:  -642.226019

Fermi level: -4.89845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76957    0.04801
  0   322     -4.72205    0.03251
  0   323     -4.71731    0.03122
  0   324     -4.69568    0.02585

  1   321     -5.00967    0.33446
  1   322     -4.99360    0.32063
  1   323     -4.96963    0.29814
  1   324     -4.91523    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00786    0.76697
  1 Mo    0.00000   -0.01955   -3.05718
  2 Mo    0.00000   -0.00301    2.34873
  3 O     2.47506    0.00115   -0.42438
  4 O    -2.47506    0.00115   -0.42438
  5 O     0.00000   -0.01395    2.33907
  6 O    -0.00000    0.00247   -3.01462
  7 Mo    0.00000   -0.17058   -0.17857
  8 Mo   -0.00000    0.05311   -0.17501
  9 O     2.62530    0.02276   -0.24592
 10 O    -2.62530    0.02276   -0.24592
 11 O     0.00000   -0.02336    2.22284
 12 O    -0.00000    0.01534    0.01538
 13 Mo    0.00000   -0.08092   -0.04027
 14 Mo    0.00000    0.00479   -0.00864
 15 O     0.00459   -0.00019    0.00464
 16 O    -0.00459   -0.00019    0.00464
 17 O     0.00000   -0.12183    0.30360
 18 O     0.00000   -0.00260   -0.02216
 19 Mo    0.00000   -0.01092    0.05954
 20 Mo   -0.00000    0.37097   -0.25894
 21 O    -0.06144    0.07713    0.14233
 22 O     0.06144    0.07713    0.14233
 23 O     0.00000    0.00208   -0.03691
 24 O     0.00000   -0.00135    0.76355
 25 Mo    0.00000   -0.01434   -3.09397
 26 Mo    0.00000   -0.00267    2.36036
 27 O     2.47886   -0.00043   -0.42572
 28 O    -2.47886   -0.00043   -0.42572
 29 O    -0.00000    0.01003    2.32158
 30 O     0.00000   -0.01735   -2.99446
 31 Mo   -0.00000    0.26087   -0.09502
 32 Mo    0.00000   -0.00814    0.02307
 33 O     2.61357   -0.03056   -0.26608
 34 O    -2.61357   -0.03056   -0.26608
 35 O    -0.00000    0.03678    2.21639
 36 O     0.00000   -0.01421    0.02982
 37 Mo    0.00000   -0.01142   -0.02451
 38 Mo    0.00000   -0.00607    0.00148
 39 O    -0.01010   -0.00598    0.00131
 40 O     0.01010   -0.00598    0.00131
 41 O    -0.00000    0.05841    0.07274
 42 O     0.00000   -0.00311    0.00131
 43 Mo    0.00000   -0.00298    0.00658
 44 Mo   -0.00000    0.73360   -0.39115
 45 O    -0.10341    0.01696    0.10040
 46 O     0.10341    0.01696    0.10040
 47 O     0.00000   -0.05618    0.03834
 48 O     0.00000   -0.00284    0.75580
 49 Mo   -0.00000    0.01769   -3.08158
 50 Mo   -0.00000    0.00402    2.34286
 51 O     2.47368    0.00042   -0.42740
 52 O    -2.47368    0.00042   -0.42740
 53 O    -0.00000    0.02171    2.33601
 54 O    -0.00000    0.00557   -2.99275
 55 Mo    0.00000   -0.03005    0.12198
 56 Mo    0.00000   -0.02185   -0.03748
 57 O     2.60233    0.02965   -0.27532
 58 O    -2.60233    0.02965   -0.27532
 59 O     0.00000   -0.06692    2.44745
 60 O     0.00000    0.00064    0.01452
 61 Mo   -0.00000    0.00178    0.01218
 62 Mo    0.00000   -0.00746   -0.00048
 63 O    -0.00139    0.00047   -0.00334
 64 O     0.00139    0.00047   -0.00334
 65 O    -0.00000    0.10110   -0.03378
 66 O    -0.00000    0.01007   -0.00433
 67 Mo   -0.00000    0.10331    0.05408
 68 Mo    0.00000   -0.18417    0.10041
 69 O     0.18230    0.12765   -0.24851
 70 O    -0.18230    0.12765   -0.24851
 71 O     0.00000   -0.06201   -0.07605
 72 O     0.00000   -0.21135   -0.11824
 73 N     0.00000   -0.22634   -0.02660
 74 O     0.00000   -0.25757    0.05887
 75 N     0.00000   -0.69793    0.25100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.776104   27.083598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.253979   26.020437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.440195   24.637921    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.770248   24.988456    ( 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  06:12:33  -3.40   +inf  -642.235395    3      1      
iter:   2  06:14:56  -3.80  -3.29  -642.296816    3      1      
iter:   3  06:17:20  -4.09  -2.63  -642.228090    3      1      
iter:   4  06:19:44  -4.35  -4.07  -642.227632    3      1      
iter:   5  06:22:08  -4.66  -4.32  -642.227762    2      1      
iter:   6  06:24:31  -5.25  -4.14  -642.227518    2      1      
iter:   7  06:26:56  -5.55  -4.28  -642.227553    3      1      
iter:   8  06:29:19  -5.61  -4.58  -642.227689    2      1      
iter:   9  06:31:43  -6.13  -4.50  -642.226939    2      1      
iter:  10  06:34:06  -6.11  -4.08  -642.227657    2      1      
iter:  11  06:36:29  -6.70  -4.62  -642.227512    2      1      
iter:  12  06:38:53  -6.65  -4.89  -642.227773    2      1      
iter:  13  06:41:16  -6.66  -4.37  -642.227477    2      1      
iter:  14  06:43:39  -7.06  -4.79  -642.227465    2      1      
iter:  15  06:46:03  -7.63  -5.05  -642.227507    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241484, -45.455029, -0.043324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.503438
Potential:     -429.409531
External:        +0.000000
XC:            -445.067379
Entropy (-ST):   -1.249726
Local:          +13.370828
--------------------------
Free energy:   -642.852370
Extrapolated:  -642.227507

Fermi level: -4.89937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77034    0.04796
  0   322     -4.72289    0.03249
  0   323     -4.71824    0.03122
  0   324     -4.69660    0.02585

  1   321     -5.01064    0.33451
  1   322     -4.99449    0.32060
  1   323     -4.97065    0.29823
  1   324     -4.91602    0.24068



Forces in eV/Ang:
  0 O    -0.00000    0.00787    0.76726
  1 Mo    0.00000   -0.01961   -3.05770
  2 Mo    0.00000   -0.00300    2.34799
  3 O     2.47472    0.00116   -0.42472
  4 O    -2.47472    0.00116   -0.42472
  5 O     0.00000   -0.01395    2.33871
  6 O    -0.00000    0.00247   -3.01489
  7 Mo    0.00000   -0.17056   -0.17906
  8 Mo   -0.00000    0.05318   -0.17572
  9 O     2.62536    0.02276   -0.24611
 10 O    -2.62536    0.02276   -0.24611
 11 O     0.00000   -0.02336    2.22298
 12 O    -0.00000    0.01512    0.01531
 13 Mo    0.00000   -0.08158   -0.03997
 14 Mo    0.00000    0.00487   -0.00867
 15 O     0.00478   -0.00012    0.00473
 16 O    -0.00478   -0.00012    0.00473
 17 O     0.00000   -0.12142    0.30689
 18 O     0.00000   -0.00266   -0.02235
 19 Mo    0.00000   -0.01091    0.06017
 20 Mo   -0.00000    0.37049   -0.26451
 21 O    -0.06260    0.07786    0.14371
 22 O     0.06260    0.07786    0.14371
 23 O     0.00000    0.00223   -0.03831
 24 O     0.00000   -0.00135    0.76380
 25 Mo    0.00000   -0.01427   -3.09447
 26 Mo    0.00000   -0.00268    2.35963
 27 O     2.47852   -0.00043   -0.42607
 28 O    -2.47852   -0.00043   -0.42607
 29 O    -0.00000    0.01001    2.32127
 30 O     0.00000   -0.01733   -2.99475
 31 Mo   -0.00000    0.26085   -0.09559
 32 Mo    0.00000   -0.00822    0.02238
 33 O     2.61366   -0.03056   -0.26633
 34 O    -2.61366   -0.03056   -0.26633
 35 O    -0.00000    0.03679    2.21644
 36 O     0.00000   -0.01432    0.02997
 37 Mo    0.00000   -0.00992   -0.02483
 38 Mo    0.00000   -0.00601    0.00149
 39 O    -0.00988   -0.00604    0.00152
 40 O     0.00988   -0.00604    0.00152
 41 O    -0.00000    0.05743    0.07267
 42 O     0.00000   -0.00338    0.00127
 43 Mo    0.00000   -0.00299    0.00686
 44 Mo   -0.00000    0.73848   -0.35871
 45 O    -0.10628    0.01597    0.10341
 46 O     0.10628    0.01597    0.10341
 47 O     0.00000   -0.05587    0.03790
 48 O     0.00000   -0.00284    0.75604
 49 Mo   -0.00000    0.01769   -3.08206
 50 Mo   -0.00000    0.00402    2.34212
 51 O     2.47335    0.00041   -0.42775
 52 O    -2.47335    0.00041   -0.42775
 53 O    -0.00000    0.02172    2.33564
 54 O    -0.00000    0.00554   -2.99302
 55 Mo    0.00000   -0.03006    0.12147
 56 Mo    0.00000   -0.02183   -0.03831
 57 O     2.60240    0.02964   -0.27554
 58 O    -2.60240    0.02964   -0.27554
 59 O     0.00000   -0.06692    2.44751
 60 O     0.00000    0.00087    0.01483
 61 Mo   -0.00000    0.00190    0.01192
 62 Mo    0.00000   -0.00757   -0.00034
 63 O    -0.00126    0.00042   -0.00316
 64 O     0.00126    0.00042   -0.00316
 65 O    -0.00000    0.10048   -0.03386
 66 O    -0.00000    0.01017   -0.00439
 67 Mo   -0.00000    0.10289    0.05392
 68 Mo    0.00000   -0.18281    0.10069
 69 O     0.17895    0.12486   -0.24428
 70 O    -0.17895    0.12486   -0.24428
 71 O     0.00000   -0.06173   -0.07628
 72 O     0.00000   -0.15490   -0.08762
 73 N     0.00000   -0.30175    0.01004
 74 O     0.00000   -0.23459    0.00458
 75 N     0.00000   -0.70293    0.24500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.797168   27.091017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.265445   26.032467    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.432525   24.639397    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.762977   25.009635    ( 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  06:54:18  -2.46   +inf  -642.245946    4      1      
iter:   2  06:56:42  -3.18  -3.15  -642.301433    3      1      
iter:   3  06:59:06  -3.60  -2.63  -642.251143    3      1      
iter:   4  07:01:30  -3.78  -3.06  -642.236900    3      1      
iter:   5  07:03:54  -3.71  -3.27  -642.231154    3      1      
iter:   6  07:06:17  -4.56  -3.86  -642.231845    3      1      
iter:   7  07:08:40  -4.69  -4.00  -642.230816    2      1      
iter:   8  07:11:05  -4.80  -4.01  -642.233399    2      1      
iter:   9  07:13:29  -5.13  -3.65  -642.231134    3      1      
iter:  10  07:15:52  -5.59  -4.20  -642.231184    2      1      
iter:  11  07:18:17  -5.89  -4.33  -642.231317    3      1      
iter:  12  07:20:40  -6.01  -4.26  -642.231228    2      1      
iter:  13  07:23:05  -6.08  -4.46  -642.231295    2      1      
iter:  14  07:25:28  -6.34  -4.57  -642.231170    2      1      
iter:  15  07:27:52  -6.67  -4.49  -642.231856    2      1      
iter:  16  07:30:16  -6.91  -4.22  -642.231297    2      1      
iter:  17  07:32:39  -7.05  -4.86  -642.231368    2      1      
iter:  18  07:34:47  -7.48  -4.95  -642.231337    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241467, -45.451648, -0.046403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.438638
Potential:     -429.378759
External:        +0.000000
XC:            -445.038670
Entropy (-ST):   -1.249577
Local:          +13.372242
--------------------------
Free energy:   -642.856126
Extrapolated:  -642.231337

Fermi level: -4.90235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77331    0.04795
  0   322     -4.72575    0.03245
  0   323     -4.72126    0.03123
  0   324     -4.69937    0.02580

  1   321     -5.01369    0.33456
  1   322     -4.99752    0.32064
  1   323     -4.97366    0.29826
  1   324     -4.91899    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00788    0.76766
  1 Mo    0.00000   -0.01977   -3.05768
  2 Mo    0.00000   -0.00303    2.34819
  3 O     2.47468    0.00115   -0.42454
  4 O    -2.47468    0.00115   -0.42454
  5 O     0.00000   -0.01397    2.33874
  6 O    -0.00000    0.00249   -3.01515
  7 Mo    0.00000   -0.17062   -0.17873
  8 Mo   -0.00000    0.05323   -0.17578
  9 O     2.62558    0.02270   -0.24592
 10 O    -2.62558    0.02270   -0.24592
 11 O     0.00000   -0.02340    2.22352
 12 O    -0.00000    0.01475    0.01530
 13 Mo    0.00000   -0.08332   -0.03789
 14 Mo    0.00000    0.00477   -0.00765
 15 O     0.00485    0.00004    0.00529
 16 O    -0.00485    0.00004    0.00529
 17 O     0.00000   -0.11680    0.31689
 18 O     0.00000   -0.00277   -0.02224
 19 Mo    0.00000   -0.00938    0.06151
 20 Mo   -0.00000    0.35667   -0.28212
 21 O    -0.06631    0.07987    0.14537
 22 O     0.06631    0.07987    0.14537
 23 O     0.00000    0.00240   -0.04338
 24 O     0.00000   -0.00137    0.76410
 25 Mo    0.00000   -0.01408   -3.09446
 26 Mo    0.00000   -0.00265    2.35985
 27 O     2.47848   -0.00042   -0.42589
 28 O    -2.47848   -0.00042   -0.42589
 29 O    -0.00000    0.00995    2.32129
 30 O     0.00000   -0.01736   -2.99504
 31 Mo   -0.00000    0.26087   -0.09532
 32 Mo    0.00000   -0.00832    0.02236
 33 O     2.61398   -0.03056   -0.26621
 34 O    -2.61398   -0.03056   -0.26621
 35 O    -0.00000    0.03681    2.21684
 36 O     0.00000   -0.01470    0.03003
 37 Mo    0.00000   -0.00538   -0.02493
 38 Mo    0.00000   -0.00588    0.00253
 39 O    -0.00973   -0.00632    0.00218
 40 O     0.00973   -0.00632    0.00218
 41 O    -0.00000    0.05512    0.07049
 42 O     0.00000   -0.00353    0.00175
 43 Mo    0.00000   -0.00450    0.00777
 44 Mo   -0.00000    0.71973   -0.34693
 45 O    -0.11204    0.01078    0.10830
 46 O     0.11204    0.01078    0.10830
 47 O     0.00000   -0.05419    0.03448
 48 O     0.00000   -0.00284    0.75633
 49 Mo   -0.00000    0.01769   -3.08197
 50 Mo   -0.00000    0.00404    2.34233
 51 O     2.47331    0.00041   -0.42757
 52 O    -2.47331    0.00041   -0.42757
 53 O    -0.00000    0.02175    2.33574
 54 O    -0.00000    0.00554   -2.99325
 55 Mo    0.00000   -0.03000    0.12184
 56 Mo    0.00000   -0.02167   -0.03898
 57 O     2.60264    0.02967   -0.27539
 58 O    -2.60264    0.02967   -0.27539
 59 O     0.00000   -0.06693    2.44811
 60 O     0.00000    0.00159    0.01579
 61 Mo   -0.00000    0.00198    0.01239
 62 Mo    0.00000   -0.00756    0.00016
 63 O    -0.00123    0.00044   -0.00278
 64 O     0.00123    0.00044   -0.00278
 65 O    -0.00000    0.09793   -0.03302
 66 O    -0.00000    0.01027   -0.00304
 67 Mo   -0.00000    0.10230    0.05299
 68 Mo    0.00000   -0.17728    0.09891
 69 O     0.17222    0.12021   -0.23765
 70 O    -0.17222    0.12021   -0.23765
 71 O     0.00000   -0.06198   -0.07883
 72 O     0.00000   -0.12851   -0.11515
 73 N     0.00000   -0.31394    0.08692
 74 O     0.00000   -0.19737   -0.04404
 75 N     0.00000   -0.61069    0.11493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.834895   27.099578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.281758   26.051468    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.419815   24.640941    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.752579   25.040872    ( 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  07:40:44  -2.07   +inf  -642.284363    4      1      
iter:   2  07:43:08  -2.73  -2.84  -642.643974    4      1      
iter:   3  07:45:31  -3.16  -2.27  -642.274661    3      1      
iter:   4  07:47:56  -3.41  -2.88  -642.245855    3      1      
iter:   5  07:50:19  -3.35  -3.24  -642.235344    3      1      
iter:   6  07:52:42  -4.04  -3.65  -642.236697    3      1      
iter:   7  07:55:06  -4.30  -3.75  -642.235099    2      1      
iter:   8  07:57:30  -4.37  -3.75  -642.243535    2      1      
iter:   9  07:59:55  -4.65  -3.27  -642.235232    3      1      
iter:  10  08:02:19  -5.14  -3.92  -642.235803    2      1      
iter:  11  08:04:43  -5.19  -4.11  -642.235813    3      1      
iter:  12  08:07:07  -5.60  -4.27  -642.235579    2      1      
iter:  13  08:09:31  -5.80  -4.22  -642.235779    2      1      
iter:  14  08:11:55  -6.00  -4.35  -642.235526    2      1      
iter:  15  08:14:19  -6.45  -4.62  -642.236449    2      1      
iter:  16  08:16:43  -6.46  -4.04  -642.235518    2      1      
iter:  17  08:19:08  -6.83  -4.68  -642.235601    2      1      
iter:  18  08:21:32  -6.86  -4.95  -642.235637    2      1      
iter:  19  08:23:56  -7.28  -4.88  -642.235638    2      1      
iter:  20  08:26:04  -7.50  -5.04  -642.235613    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241412, -45.446207, -0.048952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.253793
Potential:     -429.265983
External:        +0.000000
XC:            -444.970844
Entropy (-ST):   -1.249363
Local:          +13.372101
--------------------------
Free energy:   -642.860295
Extrapolated:  -642.235613

Fermi level: -4.90485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77583    0.04796
  0   322     -4.72837    0.03249
  0   323     -4.72381    0.03124
  0   324     -4.70158    0.02574

  1   321     -5.01615    0.33453
  1   322     -4.99994    0.32058
  1   323     -4.97624    0.29834
  1   324     -4.92149    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00790    0.76774
  1 Mo    0.00000   -0.02001   -3.05832
  2 Mo    0.00000   -0.00303    2.34798
  3 O     2.47478    0.00115   -0.42480
  4 O    -2.47478    0.00115   -0.42480
  5 O     0.00000   -0.01394    2.33901
  6 O    -0.00000    0.00252   -3.01429
  7 Mo    0.00000   -0.17064   -0.17823
  8 Mo   -0.00000    0.05334   -0.17512
  9 O     2.62528    0.02265   -0.24589
 10 O    -2.62528    0.02265   -0.24589
 11 O     0.00000   -0.02342    2.22361
 12 O    -0.00000    0.01414    0.01456
 13 Mo    0.00000   -0.08585   -0.03774
 14 Mo    0.00000    0.00471   -0.00950
 15 O     0.00472    0.00027    0.00476
 16 O    -0.00472    0.00027    0.00476
 17 O     0.00000   -0.10951    0.33065
 18 O     0.00000   -0.00298   -0.02426
 19 Mo    0.00000   -0.00764    0.06674
 20 Mo   -0.00000    0.33100   -0.31905
 21 O    -0.07138    0.08245    0.14957
 22 O     0.07138    0.08245    0.14957
 23 O     0.00000    0.00278   -0.04914
 24 O     0.00000   -0.00140    0.76402
 25 Mo    0.00000   -0.01377   -3.09513
 26 Mo    0.00000   -0.00263    2.35961
 27 O     2.47855   -0.00039   -0.42615
 28 O    -2.47855   -0.00039   -0.42615
 29 O    -0.00000    0.00983    2.32145
 30 O     0.00000   -0.01742   -2.99425
 31 Mo   -0.00000    0.26086   -0.09489
 32 Mo    0.00000   -0.00851    0.02286
 33 O     2.61379   -0.03058   -0.26622
 34 O    -2.61379   -0.03058   -0.26622
 35 O    -0.00000    0.03681    2.21668
 36 O     0.00000   -0.01540    0.02954
 37 Mo    0.00000    0.00152   -0.02746
 38 Mo    0.00000   -0.00555    0.00091
 39 O    -0.00972   -0.00661    0.00183
 40 O     0.00972   -0.00661    0.00183
 41 O    -0.00000    0.05170    0.06431
 42 O     0.00000   -0.00374    0.00164
 43 Mo    0.00000   -0.00599    0.01268
 44 Mo   -0.00000    0.68597   -0.35524
 45 O    -0.11677    0.00388    0.11430
 46 O     0.11677    0.00388    0.11430
 47 O     0.00000   -0.05292    0.03341
 48 O     0.00000   -0.00283    0.75622
 49 Mo   -0.00000    0.01766   -3.08254
 50 Mo   -0.00000    0.00403    2.34210
 51 O     2.47340    0.00037   -0.42784
 52 O    -2.47340    0.00037   -0.42784
 53 O    -0.00000    0.02177    2.33609
 54 O    -0.00000    0.00554   -2.99237
 55 Mo    0.00000   -0.02995    0.12243
 56 Mo    0.00000   -0.02144   -0.03929
 57 O     2.60237    0.02970   -0.27536
 58 O    -2.60237    0.02970   -0.27536
 59 O     0.00000   -0.06695    2.44814
 60 O     0.00000    0.00281    0.01642
 61 Mo   -0.00000    0.00197    0.01027
 62 Mo    0.00000   -0.00780   -0.00221
 63 O    -0.00144    0.00036   -0.00344
 64 O     0.00144    0.00036   -0.00344
 65 O    -0.00000    0.09387   -0.03418
 66 O    -0.00000    0.01034   -0.00215
 67 Mo   -0.00000    0.10048    0.05531
 68 Mo    0.00000   -0.16746    0.09833
 69 O     0.16280    0.11424   -0.22561
 70 O    -0.16280    0.11424   -0.22561
 71 O     0.00000   -0.06195   -0.07930
 72 O     0.00000   -0.15262   -0.16398
 73 N     0.00000   -0.35156    0.02550
 74 O     0.00000   -0.17754   -0.09598
 75 N     0.00000   -0.49233    0.25054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.874030   27.105219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.295344   26.070181    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.408068   24.641782    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.741269   25.072494    ( 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  08:31:34  -2.07   +inf  -642.260736    4      1      
iter:   2  08:33:57  -2.82  -3.09  -642.310527    3      1      
iter:   3  08:36:21  -3.22  -2.63  -642.290217    3      1      
iter:   4  08:38:45  -3.35  -2.81  -642.250391    3      1      
iter:   5  08:41:09  -3.33  -3.06  -642.238745    3      1      
iter:   6  08:43:32  -4.22  -3.66  -642.239256    3      1      
iter:   7  08:45:57  -4.28  -3.84  -642.237824    3      1      
iter:   8  08:48:20  -4.36  -3.90  -642.242532    3      1      
iter:   9  08:50:44  -4.67  -3.44  -642.238003    3      1      
iter:  10  08:53:07  -5.21  -3.88  -642.237942    2      1      
iter:  11  08:55:31  -5.46  -4.00  -642.238524    3      1      
iter:  12  08:57:53  -5.55  -4.08  -642.238589    2      1      
iter:  13  09:00:15  -5.79  -4.40  -642.238388    2      1      
iter:  14  09:02:35  -5.96  -4.54  -642.238952    2      1      
iter:  15  09:04:55  -6.37  -4.15  -642.238202    2      1      
iter:  16  09:07:14  -6.75  -4.53  -642.238302    2      1      
iter:  17  09:09:34  -6.84  -4.75  -642.238404    2      1      
iter:  18  09:11:55  -6.93  -4.83  -642.238326    2      1      
iter:  19  09:14:17  -7.13  -4.66  -642.238359    2      1      
iter:  20  09:16:24  -7.34  -5.04  -642.238458    2      1      
iter:  21  09:18:32  -7.74  -4.94  -642.238320    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241408, -45.441408, -0.052737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.166011
Potential:     -429.224633
External:        +0.000000
XC:            -444.925779
Entropy (-ST):   -1.249255
Local:          +13.370710
--------------------------
Free energy:   -642.862947
Extrapolated:  -642.238320

Fermi level: -4.90827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77947    0.04804
  0   322     -4.73181    0.03249
  0   323     -4.72731    0.03126
  0   324     -4.70461    0.02565

  1   321     -5.01952    0.33449
  1   322     -5.00342    0.32063
  1   323     -4.97958    0.29826
  1   324     -4.92512    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00789    0.76777
  1 Mo    0.00000   -0.02025   -3.05793
  2 Mo    0.00000   -0.00306    2.34860
  3 O     2.47531    0.00113   -0.42447
  4 O    -2.47531    0.00113   -0.42447
  5 O     0.00000   -0.01397    2.33949
  6 O    -0.00000    0.00253   -3.01390
  7 Mo    0.00000   -0.17073   -0.17805
  8 Mo   -0.00000    0.05341   -0.17462
  9 O     2.62521    0.02259   -0.24572
 10 O    -2.62521    0.02259   -0.24572
 11 O     0.00000   -0.02347    2.22332
 12 O    -0.00000    0.01364    0.01398
 13 Mo    0.00000   -0.08799   -0.03608
 14 Mo    0.00000    0.00454   -0.00957
 15 O     0.00466    0.00050    0.00485
 16 O    -0.00466    0.00050    0.00485
 17 O     0.00000   -0.10246    0.34126
 18 O     0.00000   -0.00330   -0.02572
 19 Mo    0.00000   -0.00580    0.07094
 20 Mo   -0.00000    0.30728   -0.35275
 21 O    -0.07615    0.08505    0.15365
 22 O     0.07615    0.08505    0.15365
 23 O     0.00000    0.00358   -0.05416
 24 O     0.00000   -0.00143    0.76389
 25 Mo    0.00000   -0.01348   -3.09475
 26 Mo    0.00000   -0.00259    2.36026
 27 O     2.47909   -0.00040   -0.42582
 28 O    -2.47909   -0.00040   -0.42582
 29 O    -0.00000    0.00971    2.32181
 30 O     0.00000   -0.01751   -2.99381
 31 Mo   -0.00000    0.26093   -0.09474
 32 Mo    0.00000   -0.00866    0.02324
 33 O     2.61384   -0.03062   -0.26610
 34 O    -2.61384   -0.03062   -0.26610
 35 O    -0.00000    0.03683    2.21622
 36 O     0.00000   -0.01591    0.02897
 37 Mo    0.00000    0.00779   -0.02849
 38 Mo    0.00000   -0.00529    0.00097
 39 O    -0.00974   -0.00701    0.00193
 40 O     0.00974   -0.00701    0.00193
 41 O    -0.00000    0.04842    0.05775
 42 O     0.00000   -0.00380    0.00121
 43 Mo    0.00000   -0.00802    0.01745
 44 Mo   -0.00000    0.64753   -0.38036
 45 O    -0.12223   -0.00441    0.12113
 46 O     0.12223   -0.00441    0.12113
 47 O     0.00000   -0.05115    0.03230
 48 O     0.00000   -0.00280    0.75606
 49 Mo   -0.00000    0.01767   -3.08208
 50 Mo   -0.00000    0.00404    2.34269
 51 O     2.47395    0.00039   -0.42752
 52 O    -2.47395    0.00039   -0.42752
 53 O    -0.00000    0.02184    2.33663
 54 O    -0.00000    0.00557   -2.99191
 55 Mo    0.00000   -0.02991    0.12273
 56 Mo    0.00000   -0.02118   -0.03974
 57 O     2.60237    0.02976   -0.27516
 58 O    -2.60237    0.02976   -0.27516
 59 O     0.00000   -0.06698    2.44793
 60 O     0.00000    0.00373    0.01712
 61 Mo   -0.00000    0.00199    0.00936
 62 Mo    0.00000   -0.00782   -0.00305
 63 O    -0.00151    0.00041   -0.00372
 64 O     0.00151    0.00041   -0.00372
 65 O    -0.00000    0.08992   -0.03494
 66 O    -0.00000    0.01050   -0.00128
 67 Mo   -0.00000    0.09950    0.05814
 68 Mo    0.00000   -0.15835    0.09857
 69 O     0.15423    0.10941   -0.21498
 70 O    -0.15423    0.10941   -0.21498
 71 O     0.00000   -0.06245   -0.07994
 72 O     0.00000   -0.18587   -0.19429
 73 N     0.00000   -0.32594    0.05994
 74 O     0.00000   -0.14984   -0.10735
 75 N     0.00000   -0.47458    0.32725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.913912   27.108283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.307986   26.087776    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.398528   24.641765    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.728661   25.103463    ( 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  09:24:02  -2.07   +inf  -642.297304    4      1      
iter:   2  09:26:26  -2.69  -2.79  -642.949363    3      1      
iter:   3  09:28:50  -3.09  -2.15  -642.260944    3      1      
iter:   4  09:31:15  -3.29  -3.06  -642.258574    3      1      
iter:   5  09:33:39  -3.36  -3.08  -642.241307    3      1      
iter:   6  09:36:03  -4.04  -3.65  -642.242724    3      1      
iter:   7  09:38:27  -4.29  -3.76  -642.241138    3      1      
iter:   8  09:40:51  -4.37  -3.75  -642.242110    3      1      
iter:   9  09:43:14  -4.67  -3.93  -642.241148    3      1      
iter:  10  09:45:38  -4.98  -3.89  -642.241933    3      1      
iter:  11  09:48:01  -5.38  -4.14  -642.241218    3      1      
iter:  12  09:50:25  -5.60  -4.04  -642.241753    2      1      
iter:  13  09:52:49  -6.00  -4.44  -642.241457    2      1      
iter:  14  09:55:13  -6.37  -4.32  -642.241664    2      1      
iter:  15  09:57:36  -6.27  -4.52  -642.241691    3      1      
iter:  16  10:00:00  -6.55  -4.64  -642.241513    2      1      
iter:  17  10:02:23  -6.94  -4.79  -642.241748    2      1      
iter:  18  10:04:47  -6.97  -4.58  -642.241605    2      1      
iter:  19  10:07:11  -7.36  -5.17  -642.241572    2      1      
iter:  20  10:09:19  -7.73  -5.28  -642.241589    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241377, -45.436725, -0.055432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.064793
Potential:     -429.176214
External:        +0.000000
XC:            -444.872724
Entropy (-ST):   -1.248904
Local:          +13.367008
--------------------------
Free energy:   -642.866041
Extrapolated:  -642.241589

Fermi level: -4.91095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.78181    0.04791
  0   322     -4.73486    0.03259
  0   323     -4.72999    0.03126
  0   324     -4.70701    0.02558

  1   321     -5.02227    0.33454
  1   322     -5.00595    0.32049
  1   323     -4.98256    0.29855
  1   324     -4.92754    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.76861
  1 Mo    0.00000   -0.02046   -3.05799
  2 Mo    0.00000   -0.00306    2.34845
  3 O     2.47461    0.00112   -0.42456
  4 O    -2.47461    0.00112   -0.42456
  5 O     0.00000   -0.01395    2.33904
  6 O    -0.00000    0.00258   -3.01451
  7 Mo    0.00000   -0.17085   -0.17872
  8 Mo   -0.00000    0.05345   -0.17504
  9 O     2.62510    0.02254   -0.24602
 10 O    -2.62510    0.02254   -0.24602
 11 O     0.00000   -0.02343    2.22334
 12 O    -0.00000    0.01322    0.01381
 13 Mo    0.00000   -0.09001   -0.03440
 14 Mo    0.00000    0.00434   -0.00957
 15 O     0.00493    0.00071    0.00506
 16 O    -0.00493    0.00071    0.00506
 17 O     0.00000   -0.09561    0.35032
 18 O     0.00000   -0.00370   -0.02654
 19 Mo    0.00000   -0.00432    0.07339
 20 Mo   -0.00000    0.28341   -0.38917
 21 O    -0.08006    0.08754    0.15656
 22 O     0.08006    0.08754    0.15656
 23 O    -0.00000    0.00408   -0.06004
 24 O     0.00000   -0.00148    0.76458
 25 Mo    0.00000   -0.01323   -3.09484
 26 Mo    0.00000   -0.00257    2.36017
 27 O     2.47840   -0.00039   -0.42591
 28 O    -2.47840   -0.00039   -0.42591
 29 O    -0.00000    0.00959    2.32129
 30 O     0.00000   -0.01750   -2.99439
 31 Mo   -0.00000    0.26103   -0.09548
 32 Mo    0.00000   -0.00879    0.02264
 33 O     2.61386   -0.03063   -0.26645
 34 O    -2.61386   -0.03063   -0.26645
 35 O    -0.00000    0.03689    2.21622
 36 O     0.00000   -0.01636    0.02864
 37 Mo   -0.00000    0.01305   -0.02931
 38 Mo    0.00000   -0.00503    0.00026
 39 O    -0.00941   -0.00727    0.00228
 40 O     0.00941   -0.00727    0.00228
 41 O    -0.00000    0.04572    0.05258
 42 O     0.00000   -0.00405    0.00153
 43 Mo    0.00000   -0.00992    0.02046
 44 Mo   -0.00000    0.60892   -0.42709
 45 O    -0.12614   -0.01224    0.12572
 46 O     0.12614   -0.01224    0.12572
 47 O     0.00000   -0.05033    0.03031
 48 O     0.00000   -0.00278    0.75673
 49 Mo   -0.00000    0.01767   -3.08208
 50 Mo   -0.00000    0.00403    2.34257
 51 O     2.47325    0.00038   -0.42760
 52 O    -2.47325    0.00038   -0.42760
 53 O    -0.00000    0.02187    2.33627
 54 O    -0.00000    0.00549   -2.99245
 55 Mo    0.00000   -0.02987    0.12221
 56 Mo    0.00000   -0.02093   -0.04094
 57 O     2.60232    0.02978   -0.27546
 58 O    -2.60232    0.02978   -0.27546
 59 O     0.00000   -0.06707    2.44801
 60 O     0.00000    0.00464    0.01797
 61 Mo   -0.00000    0.00229    0.00860
 62 Mo    0.00000   -0.00788   -0.00421
 63 O    -0.00121    0.00034   -0.00366
 64 O     0.00121    0.00034   -0.00366
 65 O    -0.00000    0.08662   -0.03569
 66 O    -0.00000    0.01088    0.00008
 67 Mo   -0.00000    0.09916    0.05867
 68 Mo    0.00000   -0.15048    0.09749
 69 O     0.14804    0.10594   -0.20734
 70 O    -0.14804    0.10594   -0.20734
 71 O     0.00000   -0.06245   -0.08162
 72 O     0.00000   -0.29023   -0.24912
 73 N     0.00000   -0.37395    0.02387
 74 O     0.00000   -0.12434   -0.04357
 75 N     0.00000   -0.34870    0.33703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.944745   27.107163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.313188   26.105243    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.391233   24.640916    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.718806   25.134340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:49  -2.20   +inf  -642.296995    3      1      
iter:   2  10:17:12  -2.68  -2.74  -643.307457    3      1      
iter:   3  10:19:35  -3.11  -2.11  -642.251437    3      1      
iter:   4  10:21:58  -3.43  -3.20  -642.254506    3      1      
iter:   5  10:24:22  -3.50  -3.22  -642.245947    3      1      
iter:   6  10:26:46  -3.86  -3.33  -642.245648    3      1      
iter:   7  10:29:10  -4.34  -3.68  -642.245375    2      1      
iter:   8  10:31:33  -4.45  -3.79  -642.243983    3      1      
iter:   9  10:33:57  -4.82  -3.99  -642.247399    3      1      
iter:  10  10:36:20  -5.05  -3.54  -642.244016    2      1      
iter:  11  10:38:43  -5.41  -4.02  -642.244449    3      1      
iter:  12  10:41:07  -5.62  -4.11  -642.244435    2      1      
iter:  13  10:43:30  -5.84  -4.17  -642.244628    2      1      
iter:  14  10:45:54  -5.80  -4.14  -642.244445    2      1      
iter:  15  10:48:17  -6.03  -4.40  -642.244031    2      1      
iter:  16  10:50:40  -6.75  -4.43  -642.244791    2      1      
iter:  17  10:53:03  -6.64  -4.20  -642.244113    2      1      
iter:  18  10:55:26  -6.94  -4.57  -642.244305    2      1      
iter:  19  10:57:34  -7.04  -4.68  -642.244186    2      1      
iter:  20  10:59:42  -7.55  -4.76  -642.244232    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241395, -45.435916, -0.054596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.969934
Potential:     -429.906941
External:        +0.000000
XC:            -445.049868
Entropy (-ST):   -1.248786
Local:          +13.367036
--------------------------
Free energy:   -642.868625
Extrapolated:  -642.244232

Fermi level: -4.91014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.78123    0.04800
  0   322     -4.73413    0.03262
  0   323     -4.72923    0.03128
  0   324     -4.70589    0.02551

  1   321     -5.02146    0.33454
  1   322     -5.00523    0.32057
  1   323     -4.98165    0.29846
  1   324     -4.92686    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.76787
  1 Mo    0.00000   -0.02065   -3.05816
  2 Mo    0.00000   -0.00312    2.34863
  3 O     2.47474    0.00114   -0.42453
  4 O    -2.47474    0.00114   -0.42453
  5 O     0.00000   -0.01399    2.33918
  6 O    -0.00000    0.00256   -3.01474
  7 Mo    0.00000   -0.17086   -0.17895
  8 Mo   -0.00000    0.05353   -0.17537
  9 O     2.62510    0.02248   -0.24607
 10 O    -2.62510    0.02248   -0.24607
 11 O     0.00000   -0.02349    2.22332
 12 O    -0.00000    0.01284    0.01330
 13 Mo    0.00000   -0.09175   -0.03313
 14 Mo    0.00000    0.00417   -0.00948
 15 O     0.00466    0.00100    0.00542
 16 O    -0.00466    0.00100    0.00542
 17 O     0.00000   -0.09025    0.35684
 18 O     0.00000   -0.00386   -0.02818
 19 Mo    0.00000   -0.00313    0.07705
 20 Mo   -0.00000    0.26302   -0.42123
 21 O    -0.08411    0.09008    0.16241
 22 O     0.08411    0.09008    0.16241
 23 O    -0.00000    0.00611   -0.06032
 24 O     0.00000   -0.00151    0.76367
 25 Mo    0.00000   -0.01302   -3.09501
 26 Mo    0.00000   -0.00256    2.36036
 27 O     2.47855   -0.00044   -0.42588
 28 O    -2.47855   -0.00044   -0.42588
 29 O    -0.00000    0.00949    2.32146
 30 O     0.00000   -0.01757   -2.99460
 31 Mo   -0.00000    0.26096   -0.09576
 32 Mo    0.00000   -0.00889    0.02245
 33 O     2.61395   -0.03066   -0.26657
 34 O    -2.61395   -0.03066   -0.26657
 35 O    -0.00000    0.03691    2.21585
 36 O     0.00000   -0.01679    0.02825
 37 Mo   -0.00000    0.01813   -0.03005
 38 Mo    0.00000   -0.00480    0.00062
 39 O    -0.00961   -0.00767    0.00273
 40 O     0.00961   -0.00767    0.00273
 41 O    -0.00000    0.04361    0.04723
 42 O     0.00000   -0.00413    0.00149
 43 Mo    0.00000   -0.01139    0.02603
 44 Mo   -0.00000    0.57023   -0.49651
 45 O    -0.13192   -0.02100    0.13415
 46 O     0.13192   -0.02100    0.13415
 47 O     0.00000   -0.04989    0.03192
 48 O     0.00000   -0.00274    0.75583
 49 Mo   -0.00000    0.01769   -3.08216
 50 Mo   -0.00000    0.00410    2.34273
 51 O     2.47345    0.00040   -0.42757
 52 O    -2.47345    0.00040   -0.42757
 53 O    -0.00000    0.02193    2.33651
 54 O    -0.00000    0.00555   -2.99261
 55 Mo    0.00000   -0.02978    0.12198
 56 Mo    0.00000   -0.02077   -0.04197
 57 O     2.60236    0.02983   -0.27551
 58 O    -2.60236    0.02983   -0.27551
 59 O     0.00000   -0.06707    2.44794
 60 O     0.00000    0.00541    0.01839
 61 Mo   -0.00000    0.00208    0.00854
 62 Mo    0.00000   -0.00787   -0.00441
 63 O    -0.00131    0.00037   -0.00359
 64 O     0.00131    0.00037   -0.00359
 65 O    -0.00000    0.08355   -0.03694
 66 O    -0.00000    0.01094    0.00077
 67 Mo   -0.00000    0.09891    0.06036
 68 Mo    0.00000   -0.14349    0.09925
 69 O     0.14370    0.10438   -0.20068
 70 O    -0.14370    0.10438   -0.20068
 71 O     0.00000   -0.06310   -0.07977
 72 O     0.00000   -0.21727   -0.04160
 73 N     0.00000   -0.15144    0.22348
 74 O     0.00000   -0.11044    0.06072
 75 N     0.00000   -0.50231   -0.10048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.937949   27.103961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.308360   26.102998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.396463   24.640608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.718065   25.130109    ( 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  11:05:11  -3.44   +inf  -642.253565    3      1      
iter:   2  11:07:36  -4.14  -3.29  -642.250125    3      1      
iter:   3  11:09:59  -4.48  -3.22  -642.247100    3      1      
iter:   4  11:12:22  -4.29  -3.64  -642.275324    3      1      
iter:   5  11:14:45  -4.44  -2.95  -642.246600    3      1      
iter:   6  11:17:08  -5.07  -4.06  -642.246069    3      1      
iter:   7  11:19:32  -5.63  -4.24  -642.246534    2      1      
iter:   8  11:21:56  -5.52  -4.09  -642.246060    3      1      
iter:   9  11:24:19  -5.83  -4.39  -642.245975    2      1      
iter:  10  11:26:42  -6.26  -4.54  -642.246264    3      1      
iter:  11  11:29:06  -6.20  -4.21  -642.245899    3      1      
iter:  12  11:31:29  -6.61  -4.72  -642.245967    2      1      
iter:  13  11:33:53  -6.83  -4.75  -642.245923    1      1      
iter:  14  11:36:17  -6.92  -4.94  -642.245960    2      1      
iter:  15  11:38:25  -7.24  -5.06  -642.245935    2      1      
iter:  16  11:40:32  -7.55  -5.14  -642.245854    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241411, -45.437828, -0.051914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +220.144142
Potential:     -430.036701
External:        +0.000000
XC:            -445.096956
Entropy (-ST):   -1.248904
Local:          +13.368114
--------------------------
Free energy:   -642.870306
Extrapolated:  -642.245854

Fermi level: -4.90753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77878    0.04806
  0   322     -4.73138    0.03258
  0   323     -4.72664    0.03128
  0   324     -4.70339    0.02554

  1   321     -5.01880    0.33451
  1   322     -5.00271    0.32066
  1   323     -4.97887    0.29830
  1   324     -4.92442    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.76735
  1 Mo    0.00000   -0.02060   -3.05863
  2 Mo    0.00000   -0.00310    2.34798
  3 O     2.47531    0.00111   -0.42482
  4 O    -2.47531    0.00111   -0.42482
  5 O     0.00000   -0.01398    2.33963
  6 O    -0.00000    0.00256   -3.01417
  7 Mo    0.00000   -0.17088   -0.17833
  8 Mo   -0.00000    0.05352   -0.17482
  9 O     2.62527    0.02249   -0.24592
 10 O    -2.62527    0.02249   -0.24592
 11 O     0.00000   -0.02349    2.22347
 12 O    -0.00000    0.01313    0.01395
 13 Mo    0.00000   -0.09139   -0.03306
 14 Mo    0.00000    0.00422   -0.00936
 15 O     0.00472    0.00083    0.00533
 16 O    -0.00472    0.00083    0.00533
 17 O     0.00000   -0.09013    0.35547
 18 O     0.00000   -0.00357   -0.02770
 19 Mo    0.00000   -0.00351    0.07890
 20 Mo   -0.00000    0.26204   -0.41434
 21 O    -0.08424    0.08957    0.16326
 22 O     0.08424    0.08957    0.16326
 23 O    -0.00000    0.00595   -0.05866
 24 O     0.00000   -0.00147    0.76323
 25 Mo    0.00000   -0.01307   -3.09549
 26 Mo    0.00000   -0.00254    2.35966
 27 O     2.47909   -0.00038   -0.42618
 28 O    -2.47909   -0.00038   -0.42618
 29 O    -0.00000    0.00953    2.32179
 30 O     0.00000   -0.01763   -2.99408
 31 Mo   -0.00000    0.26101   -0.09506
 32 Mo    0.00000   -0.00885    0.02307
 33 O     2.61409   -0.03066   -0.26642
 34 O    -2.61409   -0.03066   -0.26642
 35 O    -0.00000    0.03688    2.21634
 36 O     0.00000   -0.01671    0.02868
 37 Mo   -0.00000    0.01645   -0.03012
 38 Mo    0.00000   -0.00478    0.00104
 39 O    -0.00957   -0.00752    0.00258
 40 O     0.00957   -0.00752    0.00258
 41 O    -0.00000    0.04476    0.04953
 42 O     0.00000   -0.00425    0.00126
 43 Mo    0.00000   -0.01079    0.02707
 44 Mo   -0.00000    0.57747   -0.47186
 45 O    -0.13257   -0.01983    0.13599
 46 O     0.13257   -0.01983    0.13599
 47 O     0.00000   -0.05056    0.03385
 48 O     0.00000   -0.00278    0.75538
 49 Mo   -0.00000    0.01769   -3.08271
 50 Mo   -0.00000    0.00405    2.34205
 51 O     2.47395    0.00037   -0.42788
 52 O    -2.47395    0.00037   -0.42788
 53 O    -0.00000    0.02190    2.33689
 54 O    -0.00000    0.00561   -2.99208
 55 Mo    0.00000   -0.02982    0.12268
 56 Mo    0.00000   -0.02083   -0.04126
 57 O     2.60251    0.02984   -0.27537
 58 O    -2.60251    0.02984   -0.27537
 59 O     0.00000   -0.06703    2.44832
 60 O     0.00000    0.00521    0.01874
 61 Mo   -0.00000    0.00224    0.00929
 62 Mo    0.00000   -0.00790   -0.00413
 63 O    -0.00145    0.00042   -0.00372
 64 O     0.00145    0.00042   -0.00372
 65 O    -0.00000    0.08416   -0.03764
 66 O    -0.00000    0.01100    0.00035
 67 Mo   -0.00000    0.09968    0.06198
 68 Mo    0.00000   -0.14601    0.10157
 69 O     0.14727    0.10735   -0.20455
 70 O    -0.14727    0.10735   -0.20455
 71 O     0.00000   -0.06327   -0.07843
 72 O     0.00000   -0.11940    0.08227
 73 N     0.00000   -0.20352    0.12500
 74 O     0.00000   -0.13216    0.03044
 75 N     0.00000   -0.56642   -0.10243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.944667   27.102095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.305246   26.107727    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.401615   24.640292    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.709090   25.136399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:47:10  -3.20   +inf  -642.312565    3      1      
iter:   2  11:49:32  -2.96  -2.76  -643.415490    3      1      
iter:   3  11:51:52  -3.35  -2.06  -642.257284    3      1      
iter:   4  11:54:11  -3.82  -3.23  -642.250913    3      1      
iter:   5  11:56:31  -4.39  -3.85  -642.250082    3      1      
iter:   6  11:58:51  -4.64  -4.01  -642.249758    3      1      
iter:   7  12:01:12  -4.88  -4.15  -642.249411    3      1      
iter:   8  12:03:34  -5.04  -4.20  -642.249679    3      1      
iter:   9  12:05:56  -5.34  -4.40  -642.249249    2      1      
iter:  10  12:08:16  -5.77  -4.25  -642.249514    2      1      
iter:  11  12:10:36  -5.94  -4.39  -642.249758    2      1      
iter:  12  12:12:56  -6.40  -4.35  -642.249519    2      1      
iter:  13  12:15:16  -6.54  -4.68  -642.249508    2      1      
iter:  14  12:17:36  -6.55  -4.79  -642.249418    2      1      
iter:  15  12:19:56  -6.86  -4.61  -642.249568    2      1      
iter:  16  12:22:16  -7.20  -4.76  -642.249501    2      1      
iter:  17  12:24:36  -7.63  -4.86  -642.249442    2      1      

Converged after 17 iterations.

Dipole moment: (-59.241355, -45.439958, -0.048634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +219.852104
Potential:     -429.816713
External:        +0.000000
XC:            -445.029697
Entropy (-ST):   -1.248942
Local:          +13.369335
--------------------------
Free energy:   -642.873913
Extrapolated:  -642.249442

Fermi level: -4.90407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77547    0.04812
  0   322     -4.72793    0.03258
  0   323     -4.72319    0.03129
  0   324     -4.70002    0.02556

  1   321     -5.01534    0.33450
  1   322     -4.99935    0.32075
  1   323     -4.97529    0.29816
  1   324     -4.92110    0.24109



Forces in eV/Ang:
  0 O    -0.00000    0.00790    0.76763
  1 Mo    0.00000   -0.02058   -3.05771
  2 Mo    0.00000   -0.00310    2.34921
  3 O     2.47554    0.00112   -0.42425
  4 O    -2.47554    0.00112   -0.42425
  5 O     0.00000   -0.01398    2.33984
  6 O    -0.00000    0.00258   -3.01431
  7 Mo    0.00000   -0.17079   -0.17780
  8 Mo   -0.00000    0.05348   -0.17396
  9 O     2.62539    0.02250   -0.24561
 10 O    -2.62539    0.02250   -0.24561
 11 O     0.00000   -0.02346    2.22338
 12 O    -0.00000    0.01350    0.01420
 13 Mo    0.00000   -0.09173   -0.03165
 14 Mo    0.00000    0.00422   -0.00871
 15 O     0.00459    0.00082    0.00597
 16 O    -0.00459    0.00082    0.00597
 17 O     0.00000   -0.08704    0.35864
 18 O     0.00000   -0.00352   -0.02748
 19 Mo    0.00000   -0.00341    0.07778
 20 Mo   -0.00000    0.24893   -0.42413
 21 O    -0.08535    0.08964    0.16040
 22 O     0.08535    0.08964    0.16040
 23 O    -0.00000    0.00515   -0.06133
 24 O     0.00000   -0.00147    0.76352
 25 Mo    0.00000   -0.01309   -3.09460
 26 Mo    0.00000   -0.00253    2.36093
 27 O     2.47931   -0.00038   -0.42561
 28 O    -2.47931   -0.00038   -0.42561
 29 O    -0.00000    0.00950    2.32191
 30 O     0.00000   -0.01766   -2.99421
 31 Mo   -0.00000    0.26093   -0.09438
 32 Mo    0.00000   -0.00881    0.02377
 33 O     2.61423   -0.03067   -0.26609
 34 O    -2.61423   -0.03067   -0.26609
 35 O    -0.00000    0.03681    2.21630
 36 O     0.00000   -0.01678    0.02852
 37 Mo   -0.00000    0.01586   -0.03010
 38 Mo    0.00000   -0.00476    0.00197
 39 O    -0.00969   -0.00755    0.00313
 40 O     0.00969   -0.00755    0.00313
 41 O    -0.00000    0.04553    0.05242
 42 O     0.00000   -0.00448    0.00083
 43 Mo    0.00000   -0.01030    0.02523
 44 Mo   -0.00000    0.58319   -0.44821
 45 O    -0.13396   -0.02040    0.13568
 46 O     0.13396   -0.02040    0.13568
 47 O     0.00000   -0.04996    0.03112
 48 O     0.00000   -0.00278    0.75566
 49 Mo   -0.00000    0.01771   -3.08184
 50 Mo   -0.00000    0.00404    2.34328
 51 O     2.47418    0.00036   -0.42729
 52 O    -2.47418    0.00036   -0.42729
 53 O    -0.00000    0.02191    2.33708
 54 O    -0.00000    0.00559   -2.99221
 55 Mo    0.00000   -0.02983    0.12324
 56 Mo    0.00000   -0.02081   -0.04062
 57 O     2.60266    0.02986   -0.27503
 58 O    -2.60266    0.02986   -0.27503
 59 O     0.00000   -0.06702    2.44828
 60 O     0.00000    0.00523    0.01901
 61 Mo   -0.00000    0.00270    0.01040
 62 Mo    0.00000   -0.00786   -0.00371
 63 O    -0.00157    0.00048   -0.00330
 64 O     0.00157    0.00048   -0.00330
 65 O    -0.00000    0.08444   -0.03688
 66 O    -0.00000    0.01150    0.00033
 67 Mo   -0.00000    0.09990    0.06269
 68 Mo    0.00000   -0.14845    0.09813
 69 O     0.14955    0.10918   -0.21114
 70 O    -0.14955    0.10918   -0.21114
 71 O     0.00000   -0.06386   -0.08147
 72 O     0.00000   -0.14186    0.11277
 73 N     0.00000   -0.27601   -0.04210
 74 O     0.00000   -0.14512    0.00089
 75 N     0.00000   -0.51428    0.02665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.922679   27.101715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.296802   26.099267    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.412616   24.638623    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    1.710201   25.121148    ( 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  12:38:17  -2.59   +inf  -642.319024    3      1      
iter:   2  12:40:40  -2.86  -2.74  -643.343356    3      1      
iter:   3  12:43:02  -3.23  -2.06  -642.258518    3      1      
iter:   4  12:45:23  -3.57  -3.42  -642.257678    3      1      
iter:   5  12:47:44  -3.87  -3.30  -642.252751    3      1      
iter:   6  12:50:04  -4.30  -3.47  -642.252078    3      1      
iter:   7  12:52:23  -4.85  -3.99  -642.252061    2      1      
iter:   8  12:54:43  -4.90  -4.11  -642.252929    3      1      
iter:   9  12:57:05  -5.31  -3.89  -642.250646    3      1      
iter:  10  12:59:27  -5.28  -3.61  -642.251948    3      1      
iter:  11  13:01:48  -5.67  -4.31  -642.252239    3      1      
iter:  12  13:04:08  -6.03  -4.09  -642.251601    2      1      
iter:  13  13:06:28  -6.23  -4.24  -642.251659    2      1      
iter:  14  13:08:47  -6.34  -4.58  -642.251727    2      1      
